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1
Theoretical investigation of structures, electronic spectra and nonlinear optical properties of gold-pentacene (Au2C22H14) complexes
2
Theoretical Investigation of Superconducting State Parameters of Binary Metallic Glasses Cu1−cSnc
3
Theoretical investigation of tautomeric equilibrium in ortho-hydroxy phenyl Schiff bases
4
Theoretical investigation of tetra-substituted pyrenes for organic light emitting diodes
5
Theoretical investigation of tetra-substituted pyrenes for organic light emitting diodes
6
Theoretical investigation of the Al–Cr–B orthorhombic ternary compounds
7
Theoretical investigation of the anomalous equilibrium fractionation of multiple sulfur isotopes during adsorption
8
Theoretical investigation of the Ar+(J) + H2 → ArH+ + H reaction: semiclassical coupled wavepacket treatment Original Research Article
9
Theoretical investigation of the Au/Si(1 1 1)-(5 × 2) surface structure
10
Theoretical investigation of the Auger and photoion-yield spectra resulting from 3d photoionization or 3d→4f excitation of atomic Eu
11
Theoretical investigation of the Auger and photoion-yield spectra resulting from 3d photoionization or 3d-4f excitation of atomic Eu
12
Theoretical investigation of the behavior of an acoustic metamaterial with extreme Youngʹs modulus
13
Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers
14
Theoretical investigation of the Ca+–N2 and Ca2+–N2 complexes
15
Theoretical investigation of the chemical bonds in metal chelates as emitting material for OLED
16
Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface
17
Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin
18
Theoretical investigation of the conducting properties of substituted phosphole oligomers
19
Theoretical investigation of the conduction and valence band offsets of GaAs1 x Nx/GaAs1 yNy heterointerfaces
20
Theoretical investigation of the conformation and hydrogen bonding ability of 5-arylazosalicylaldoximes
21
Theoretical investigation of the conventional CX1X2− (X1, X2 = H, F, Cl, Br, and I) compounds
22
Theoretical investigation of the Cu EOS standard Original Research Article
23
Theoretical investigation of the dissociative interchange (Id) mechanism for water exchange on magnesium(II) in aqueous solution
24
Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols
25
Theoretical investigation of the effect of plasticity on crack growth along a functionally graded region between dissimilar elastic–plastic solids
26
Theoretical investigation of the effect of rotational excitation on the stereodynamics of the reaction
27
Theoretical investigation of the effect of the solvent, hydrogen bond and amino group on the isomerization of Rhodamines
28
Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1−xGax) alloy Original Research Article
29
Theoretical investigation of the effects of field margin and hedges on crop yields
30
Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2
31
Theoretical investigation of the electron velocity in quantum Hall bars, in the out of linear response regime
32
Theoretical investigation of the electronic and optical properties of oligothiophenes upon methyl, thiol, and thiomethyl substitutions
33
Theoretical investigation of the electronic structure of 1-(3,4; 3,5 and 3,6-bis-selenocyanato-phenyl) pyrrolidinofullerenes
34
Theoretical investigation of the enhanced solubility of perfluorobenzene in the supercritical carbon dioxide as a function of temperature and density by Monte Carlo simulation
35
Theoretical investigation of the field conditions in a vibrating reverberation chamber with an unstirred component
36
Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex
37
Theoretical investigation of the formation of five-membered metallacycles by reaction of CO with metallacyclobutenones: differences between Ni and Pt
38
Theoretical investigation of the Friedländer reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2+ sites
39
Theoretical Investigation of the gas-phase reactions of (CF3)2CHOCH3 with OH Radical
40
Theoretical investigation of the ground and excited state of silylated coumarin
41
Theoretical investigation of the growth rate of carbon nanotubes in chemical vapor deposition
42
Theoretical investigation of the hetero-junction effect in PVP-stabilized Au13 clusters. The role of PVP in their catalytic activities
43
Theoretical investigation of the hydrogen bonding interaction between substituted phenols and simple O- and N-bases
44
Theoretical Investigation of the Imprinting Efficiency of Molecularly Imprinted Polymers
45
Theoretical investigation of the influence of isotope mass on chemicurrents during adsorption of H on K(110)
46
Theoretical investigation of the interaction between glycine amino acid and fullerenes
47
Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method
48
Theoretical investigation of the interaction of oxygen with pure and K-doped NiTi shape memory surface alloys Original Research Article
49
Theoretical investigation of the intrinsic piezoelectric properties for tetragonal BaTiO3 epitaxial films
50
Theoretical investigation of the inversion parameter in Co3 − sAlsO4 (s = 0–3) spinel structures
51
Theoretical investigation of the island formation on a hydrogen-terminated Si 001/ surface
52
Theoretical investigation of the lattice dynamics of GaAlSb superlattices
53
Theoretical investigation of the lowest singlet and triplet excited states in oligo(phenylene vinylene)s and oligothiophenes
54
Theoretical investigation of the luminescence centres in PbWO4 and CdWO4 crystals
55
Theoretical investigation of the luminescence centres in PbWO4 and CdWO4 crystals
56
Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN
57
Theoretical investigation of the mechanism of the reaction IO + NO → I + NO2
58
Theoretical investigation of the mechanisms of the biphenyl formation in Ni-catalyzed reductive cross-coupling system
59
Theoretical investigation of the mechanisms of the biphenyl formation in Ni-catalyzed reductive cross-coupling system
60
Theoretical investigation of the monomer reactivity in polyindole derivatives
61
Theoretical investigation of the MTC noise estimate in 1-D homogeneous systems
62
Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene)
63
Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines
64
Theoretical investigation of the off-axis z-scan technique for nonlinear optical refraction measurement
65
Theoretical investigation of the one-photon and two-photon absorption properties for star-shaped polycyclic aromatic based on oligothiophenes-functionalized truxene
66
Theoretical investigation of the origin of the large non-linear optical response in acceptor-substituted carotenoids
67
Theoretical investigation of the p + He → H + He+ and p + He → H + He++ + e reactions at very small scattering angles of hydrogen
68
Theoretical investigation of the performance of a novel loop heat pipe solar water heating system for use in Beijing, China
69
Theoretical investigation of the phase behaviour of mixtures of a novel family of perfluoroalkyl–polyoxyethylene ether diblock surfactants in aqueous solutions of carbon dioxide
70
Theoretical investigation of the photodissociation dynamics by the decay of a non-dissociative excited state: application to core-excited N2
71
Theoretical investigation of the photosensitization mechanisms of urocanic acid
72
Theoretical investigation of the potential energy surfaces for the O(1D)+N2O reaction
73
Theoretical investigation of the pressure dependences of energy gaps in InAs and InSb
74
Theoretical investigation of the pressure dependences of energy gaps in InAs and InSb
75
Theoretical investigation of the pressure induced cubic-diamond-β-tin phase transition in the Si0.5Ge0.5
76
Theoretical investigation of the proton effect on electropolymerization of aniline
77
Theoretical investigation of the Pt3Al ground state
78
Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
79
Theoretical investigation of the reactions of O(3P) with CH3F and CH2F2 Original Research Article
80
Theoretical investigation of the reactivity in the C–F bond activation of CH3F by Lu+ in the gas phase
81
Theoretical investigation of the reflectivity of fullerene-(C60, C70)/AlN multilayers in UV region
82
Theoretical investigation of the resonant hyper-Raman scattering by optical phonons
83
Theoretical investigation of the role of the RANK–RANKL–OPG system in bone remodeling
84
Theoretical investigation of the role of π–π interactions for the stability of phenylene ethynylene aggregates Original Research Article
85
Theoretical investigation of the scope of sequential ligand tuning using a bifunctional scorpionate tris(1,2,4-triazolyl)borate-based architecture
86
Theoretical investigation of the second-order nonlinear optical properties of calix[4]arene molecules
87
Theoretical investigation of the stacking interactions between curved conjugated systems and their interaction with fullerenes
88
Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push–pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods
89
Theoretical investigation of the static (hyper)polarizabilities and reorganization energy of 4,5-dicyanoimidazole chromophore and derivatives containing benzene rings and a saturated bridge
90
Theoretical investigation of the structure and conformational behaviour of small selenophene oligomers
91
Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
92
Theoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanes
93
Theoretical investigation of the system SnOx/Sn for the thermochemical storage of solar energy
94
Theoretical investigation of the thermochemistry of hydrofluoroethers
95
Theoretical investigation of the thickness effect of ferroelectric incorporating semiconducting properties
96
Theoretical investigation of the torsional spectra of 2,2,2-trifluoroethanol Original Research Article
97
Theoretical investigation of the vibrational dynamics of Ag+CO solvated in the Ne matrix
98
Theoretical investigation of the XHgXeX and HHgXeX (X = F, Cl, Br) compounds
99
Theoretical investigation of the β value of the phenylene and phenylene ethynylene units by evaluating exchange interaction between organic radicals
100
Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+
101
Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems
102
Theoretical investigation of thermally induced coalescence mechanism of single-wall carbon nanohorns and their mechanical properties
103
Theoretical investigation of thione-thiol tautomerism, intermolecular double proton transfer reaction and hydrogen bonding interactions in 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
104
Theoretical investigation of thunderstorm induced enhancements of cosmic ray fluxes
105
Theoretical Investigation of Time Suboptimal Control of Industrial Manipulators Along Specified Paths
106
Theoretical investigation of transfer-loss process in 0.2–2 MeV/u collisions of O5+ ions with H2 and He targets
107
Theoretical investigation of typical fcc precipitates in Mg-based alloys Original Research Article
108
Theoretical investigation of UV photoelectron spectra of pyridine compound molecules
109
Theoretical investigation of van der Waals forces between solid surfaces at nanoscales
110
Theoretical Investigation of Viscosity and Thermal Conductivity of a Gas along a Non-isothermal Vertical Surface in Porous Environment with Dissipative Heat: Numerical Technique
111
Theoretical investigation of wear-resistance mechanism of superelastic shape memory alloy NiTi
112
Theoretical investigation of X-ray radiation of 4–4 transitions in highly charged tungsten ions
113
Theoretical investigation of X-ray radiation of 4–4 transitions in highly charged tungsten ions
114
Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal Original Research Article
115
Theoretical investigation on 3rd harmonic voltage in inductive measurements of critical current density in superconducting films
116
Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidant
117
Theoretical investigation on atmospheric reaction of atomic O(3P) with acrylonitrile
118
Theoretical investigation on BaTiO3 with periodic density functional theory BLYP method Original Research Article
119
Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra
120
Theoretical investigation on charge transport parameters of two novel heterotetracenes as ambipolar organic semiconductors
121
Theoretical investigation on CO2 absorption into DEAB solution using hollow fiber membrane contactors
122
Theoretical investigation on compressibility, electronic and thermodynamic properties of single crystal PtAs2 under high pressure
123
Theoretical investigation on degradation behaviors of spectral properties of thermal control coatings induced by charged particles
124
Theoretical investigation on different effects of nitrogen and boron substitutional impurities on the structures and field emission properties for carbon nanotubes
125
Theoretical investigation on electronic properties of topological materials: Mِbius nanographite and conjugated polymers
126
Theoretical investigation on electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys
127
Theoretical investigation on H2 elimination reactions of germylenoid H2GeLiF with RH (R = F, OH, and NH2)
128
Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin
129
Theoretical investigation on intramolecular electron transfer in polypeptides
130
Theoretical investigation on mechanisms and kinetics of the reactions of Cl atom with CH3OOH and CH3CH2OOH
131
Theoretical investigation on nevirapine and HIV-1 reverse transcriptase binding site interaction, based on ONIOM method
132
Theoretical investigation on organolanthanide guanidinate complexes
133
Theoretical investigation on photochromic diarylethene: A short review
134
Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution
135
Theoretical investigation on possible mechanisms on regioselective formation of (η3-siloxyallyl)tungsten complexes
136
Theoretical investigation on proton transfer mechanism of hydrated melamine
137
Theoretical investigation on proton-induced intramolecular charge transfer of a D-π-A dye for a pH molecular switch
138
Theoretical investigation on pyrolysis mechanism of glycerol
139
Theoretical investigation on quinoline-based platinum (II) complexes as efficient singlet oxygen photosensitizers in photodynamic therapy
140
Theoretical investigation on r.f. current drive in reversed-field pinch plasma
141
Theoretical investigation on second-order nonlinear optical properties of (dicyanomethylene)-pyran derivatives
142
Theoretical investigation on spin-polarized junctions with 4-valued conductances: application to carbon nanotube encapsulating magnetic atoms
143
Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n ⩽ 25)
144
Theoretical investigation on structural stability of InN thin films on 3C–SiC(0 0 1)
145
Theoretical investigation on structures and isomerizations of the aluminum chlorogermylenoid H2GeClAlCl2
146
Theoretical investigation on sum-frequency vibrational spectroscopy off electronic resonance for limonene chiral liquids: The second-order Herzberg–Teller effect
147
Theoretical investigation on temperature and pressure dependence of structural stability of InP thin layers grown on InP(111)A surface
148
Theoretical investigation on the 1H and 13C chemical shifts of TRODAT-1 compound with density functional theory and Hartree-Fock computational methods
149
Theoretical investigation on the absorption enhancement of the crystalline silicon solar cells by pyramid texture coated with SiNx:H layer
150
Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds – A DFT study
151
Theoretical Investigation on the Antitumor Drug: ThioTEPA and its Interaction with Sdonor Biomolecules and DNA Purine Bases
152
Theoretical investigation on the aromaticity of mono-substituted benzene derivatives by using cyclic reference
153
Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method
154
Theoretical investigation on the cylinder-shaped N66 cage
155
Theoretical investigation on the cylinder-shaped N84 cage
156
Theoretical investigation on the dimple occurrence in the thermal EHL of simple sliding steel–glass circular contacts
157
Theoretical investigation on the dynamic performance of CMUT for design optimization
158
Theoretical investigation on the effects of π-conjugation attenuation of poly(p-phenylenevinylene) polymers upon incorporating 2,2′-bipyridines
159
Theoretical investigation on the electronic and charge transport characteristics of push–pull molecules for organic photovoltaic cells
160
Theoretical investigation on the electronic and charge transport characteristics of push–pull molecules for organic photovoltaic cells
161
Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors
162
Theoretical investigation on the electronic states localized at grain boundaries in semiconductors
163
Theoretical investigation on the electronic structures and phosphorescent properties of a series of Ir(III) complexes with the diphenyl(1-naphthyl)phosphine ancillary ligand
164
Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand
165
Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages
166
Theoretical investigation on the fast kinetics mechanism for vibronically activated photochromism in benzopyrans. The role of the conical intersection topology in driving the mode enhanced photoproducts
167
Theoretical investigation on the first hyperpolarizability of push–pull polyenes containing non-aromatic cyclic olefines
168
Theoretical investigation on the ground- and excited-state properties of novel octupolar oligothiophene-functionalized truxenes and dipolar analogs
169
Theoretical investigation on the interactions between borazine and first-row hydrides
170
Theoretical investigation on the liquid junction potential in a slit-like microchannel
171
Theoretical investigation on the magnetic and electronic properties of La2NiIrO6
172
Theoretical investigation on the magnetocaloric effect in MnAs using a microscopic model to describe the magnetic and thermal hysteresis
173
Theoretical investigation on the mechanism and kinetics of OH radical with m-xylene
174
Theoretical investigation on the mechanism of surface temperature non-uniformity formation in spray cooling
175
Theoretical investigation on the mechanisms of transfer hydrogenation of ketones catalyzed by iridium complexes
176
Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler–Natta catalyst: A density functional study
177
Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X = Cl, Br or F)
178
Theoretical investigation on the oligothienoacenes under the influence of external electric field Original Research Article
179
Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties
180
Theoretical investigation on the one- and two-photon absorption properties of multi-branched oligomers with truxenone center and fluorene branches
181
Theoretical investigation on the performance prediction of solar still
182
Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices
183
Theoretical investigation on the polarizability and second hyperpolarizability of polysilole
184
Theoretical investigation on the polyaddition of A2 and CB2 monomers with non-equal reactivity
185
Theoretical investigation on the potential energy surface for the reactions of B, Al and Ga with NO Original Research Article
186
Theoretical investigation on the Pt(ІІ)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether
187
Theoretical investigation on the Pt(ІІ)-catalyzed tandem migration reactions of propargylic carboxylates
188
Theoretical investigation on the reaction mechanism of aryl alcohols and p-Toluenesulfonylmethyl isocyanide catalyzed by InCl3
189
Theoretical investigation on the reaction of adhesion unit dopa in mussel with electrolyzing seawater
190
Theoretical investigation on the reaction of ionized water with ethylene
191
Theoretical investigation on the reaction of N2O and CO catalyzed by PtO+
192
Theoretical investigation on the regioselectivity of Ni(COD)2-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2
193
Theoretical investigation on the regioselectivity of Ni(COD)2-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2
194
Theoretical investigation on the role of mineral dust aerosol in atmospheric reaction: A case of the heterogeneous reaction of formaldehyde with NO2 onto SiO2 dust surface
195
Theoretical investigation on the saturated hydrides of F5F7–C60 with in-out isomerism
196
Theoretical investigation on the Schelling’s critical neighborhood demand
197
Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence
198
Theoretical investigation on the structural stability of GaAs nanowires with two different types of facets
199
Theoretical investigation on the structural stability of GaP nanowires with image facets
200
Theoretical investigation on the structure and electronic properties of barium titanate
201
Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species
202
Theoretical investigation on the structures of silicon and carbon hetero clusters
203
Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials
204
Theoretical investigation on the use of high permittivity materials in microstrip aperture stacked patch antennas
205
Theoretical investigation on the vibrational and electronic spectra of three isomeric forms of dicobalt octacarbonyl
206
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission
207
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission (Part II)
208
Theoretical investigation on two-dimensional molecule-based second-order nonlinear optical materials of the disubstituted o-carborane derivatives
209
Theoretical investigation on wireless vibration control of thin beams using photostrictive actuators
210
Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
211
Theoretical investigations for surface plasmon resonance based optical fiber tip sensor
212
Theoretical investigations for zinc blende–wurtzite polytypism in GaAs layers at Au/GaAs(1 1 1) interfaces
213
Theoretical Investigations into the Structural and Electronic Influences on the Hydrogen Bonding in Doped Polyaniline
214
Theoretical investigations of 13C chemical shifts in glucose, cellobiose, and native cellulose by quantum chemistry calculations
215
Theoretical investigations of a novel microfluidic cooling/warming system for cell vitrification cryopreservation
216
Theoretical investigations of adatom adsorptions on the As-stabilized GaAs(1 1 1)A surface
217
Theoretical investigations of adatom behavior on non-planar surfaces with GaAs(n 1 1)A
218
Theoretical investigations of adsorption of fluorine atoms on the Si(001) surface
219
Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N
220
Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices
221
Theoretical investigations of EPR g factors for Ce3+ ion at monoclinic Cs site in YAlO3 crystal
222
Theoretical investigations of EPR parameters and local structure of single erbium center in hexagonal GaN layers
223
Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra
224
Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier
225
Theoretical investigations of nanopatterning on the Au(1 1 1) surface
226
Theoretical investigations of NiTiSn and CoVSn compounds Review Article
227
Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system
228
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
229
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
230
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
231
Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory
232
Theoretical investigations of oligo(phenylene ethylene) molecular wire: Effects from substituents and external electric field
233
Theoretical investigations of optical properties of l-arginine trifluoroacetate crystal
234
Theoretical investigations of physical properties of AlxScyB1−x−yN quaternary alloys
235
Theoretical investigations of Pt3X (X = Al, Sc, Hf, Zr) ground state
236
Theoretical investigations of spectroscopy and excited state dynamics of adenine
237
Theoretical investigations of spin–orbit coupling and kinetics in reaction NO2 with CO catalyzed by gas phase bare Ir+
238
Theoretical investigations of stable growth sites on GaAs(001) surfaces
239
Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2
240
Theoretical investigations of substitution site and local structure distortion for tetragonal Cr2+ ion in AgGaSe2:Cr2+ compound
241
Theoretical investigations of the C–H⋯N interactions and molecular electrostatic potentials: aza derivatives of cubane
242
Theoretical investigations of the charge transfer characteristics in dichlorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc)
243
Theoretical investigations of the chromatographic separation of interacting enantiomers
244
Theoretical investigations of the electronic and magnetic structures for the [CoCl4]2− cluster in Cs3CoCl5 crystal
245
Theoretical investigations of the electronic and optical properties of wurtzite and metastable rock-salt ZnO
246
Theoretical investigations of the excited-state intramolecular proton transfer reaction in N-substituted-3-hydroxypyridinones Original Research Article
247
Theoretical investigations of the gas-phase pre-reactive complexes of oxirane with HF, HCl, F2 and ClF
248
Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu12S6(PR3)8]
249
Theoretical investigations of the interaction of silver trimer with ethylene molecule
250
Theoretical investigations of the Jahn–Teller distortions for V3+ and Cr4+ in α-Al2O3
251
Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite
252
Theoretical investigations of the physical properties of zircon-type YVO4
253
Theoretical investigations of the proton transfer reaction in hydrogen-bonded complexes of cytosine with HNO
254
Theoretical investigations of the structures and properties of molybdenum-based sulfide catalysts Review Article
255
Theoretical investigations of the UV spectra of coumarin derivatives
256
Theoretical investigations of the γ-gauche effect on the 13C chemical shifts produced by oxygen atoms at the γ position by quantum chemistry calculations
257
Theoretical investigations of transport through a Kondo dot with a side-coupled noninteracting quantum-dot array
258
Theoretical investigations of triphenylamine derivatives as hole transporting materials in OLEDs: Correlation of the Hammett parameter of the substituent to ionization potential, and reorganization energy level
259
Theoretical Investigations of Vibrational – Rotational Energy of some Hydrogen Halide Molecules
260
Theoretical investigations of β-trimethylsilyl-substituted iminium ions
261
Theoretical investigations on CH2CH–CH2OH on the Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces
262
Theoretical investigations on electronic and charge transport properties of novel organic semiconductors – Triisopropylsilylethynyl(TIPS)-functionalized anthradifuran and anthradithiophene derivatives
263
Theoretical investigations on kinetics, mechanism and thermochemistry of the gas phase reactions of CHF2OCF2CHF2 with OH radicals
264
Theoretical investigations on maleimide and its indolyl derivatives: Rational drug design approach for PKCβII inhibitors
265
Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
266
Theoretical investigations on multiple-reflection and Rayleigh absorption–emission–scattering effects in laser drilling
267
Theoretical investigations on R(O)nS–NO (n=0,1,2) systems
268
Theoretical investigations on simultaneous operation of vapour compression refrigeration cycle and Stirling cycle in miniature Stirling cooler with two-component two-phase mixture Original Research Article
269
Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np = Naphthalene, TM = Sc–Ni) sandwich clusters
270
Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+–(diglyme) conformers
271
Theoretical investigations on the 3d94p−3d10 spectrum of CuII
272
Theoretical investigations on the electronic and optical characteristics of fused-ring homopolymers: Comparison of oligomer method and PBC−DFT method
273
Theoretical investigations on the formation of wurtzite segments in group III–V semiconductor nanowires
274
Theoretical investigations on the functionalization of carbon nanotubes Review Article
275
Theoretical investigations on the high light yield of the LuI3:Ce scintillator
276
Theoretical investigations on the kinetics of p-cymene + OH reaction
277
Theoretical investigations on the mechanism of chalcogens exchange reaction between P(V) and P(III) compounds
278
Theoretical investigations on the modified integer round-up property for the one-dimensional cutting stock problem
279
Theoretical investigations on the modulation of the polymer electronic and optical properties by introduction of phenoxazine
280
Theoretical investigations on the orientational dependence of electron transport through porphyrin molecular wire
281
Theoretical investigations on the performance of an externally adjustable fluid-film bearing including misalignment and turbulence effects
282
Theoretical investigations on the potential-induced formation of Pt-oxide surfaces
283
Theoretical investigations on the reaction kinetics of CH3OCl/CD3OCl with chloride ion
284
Theoretical Investigations on the Separation of Medetomidine Enantiomers
285
Theoretical investigations on the SO2 + HO2 reaction and the SO2–HO2 radical complex
286
Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)
287
Theoretical investigations on the structure and relative stabilities of the tautomeric forms of 6-amino-5-nitrosouracil and violuric acid derivatives (PM3-COSMO calculation)
288
Theoretical investigations on the vibronic coupling between the electronic states S0 and S1 of formic acid including the photodissociation at 248 nm
289
Theoretical investigations on the vibronic coupling effect and NBO Studies of Stability on the GeX2 (X=F, Cl, and Br) molecules
290
Theoretical Investigations on Thermal Light Emission From Metallic Carbon Nanotubes
291
Theoretical Investigations on Thiadiazole Derivatives as Corrosion Inhibitors on Mild Steel
292
Theoretical investigations on two-phase flow instability in parallel multichannel system
293
Theoretical investigations on ZnCdO2 and ZnMgO2 alloys: A first principle study
294
Theoretical invetigation of the role of choriocapillari blood flow in treatment of ubfoveal choroidal neovacularization aociated with age-related macular degeneration
295
Theoretical isochrones for the (delta)a photometric system
296
Theoretical Issues and Methodological Implications in Researching Visual Search Behaviours: A Preliminary Study Comparing the Cognitive and Ecologic Paradigms
297
Theoretical issues in cost-effectiveness analysis
298
Theoretical Issues in the Calculation of the Electrical Resistivity of Plasmas
299
Theoretical Issues on LTI Systems That Preserve Signal Richness
300
Theoretical justification of approximate norm minimization method for intelligent digital redesign
301
Theoretical justification of the central area indices and the central interval indices
302
Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
303
Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
304
Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene
305
Theoretical L X-ray emission probabilities in the decay of 241Am
306
Theoretical L X-ray emission probabilities in the decay of 241Am
307
Theoretical LEED parameters for the zinc-blende GaN (110) surface
308
Theoretical LEED parameters for the zinc-blende GaN (110) surface
309
Theoretical levels of control as a function of mean temperature and spray efficacy in the aerial spraying of tsetse fly
310
Theoretical limits of thermoelectric power generation from exhaust gases
311
Theoretical Maximal Flow of the Left Ventricle is Sensitive to Change in Ventricular Afterload
312
Theoretical mean wave resistance of precursor solition generation in two-layer flow
313
Theoretical means for searching bimetallic alloys as anode electrocatalysts for direct liquid-feed fuel cells
314
Theoretical Measurement Uncertainty of White-Light Interferometry on Rough Surfaces
315
Theoretical mechanisms and kinetics of the hydrogen abstraction reaction of acetone by chlorine radical
316
Theoretical mechanisms of the superoxide radical anion catalyzed by the nickel superoxide dismutase
317
Theoretical mechanistic study of OH-initiated atmospheric oxidation reaction of allyl alcohol in the presence of O2 and NO
318
Theoretical method for non-crystalline growth
319
Theoretical methods for the relativistic atomic many-body problem
320
Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms
321
THEORETICAL MINIMUM COST COMBINATION OF DEPTH AND SPACING FOR SUBSURFACE DRAINS UNDER RADIAL FLOW CONDITIONS
322
Theoretical Misconceptions and Misuse of Statistics: A Critique of Khodadady and Hashemi (2011) and Some General Remarks on Cronbachʹʹs Alpha
323
Theoretical model and experimental analysis of a high pressure PEM water electrolyser for hydrogen production
324
Theoretical model and experimental diagnostics of nonlinear electrostatic structures in space plasma Original Research Article
325
Theoretical model and experimental study of red blood cell (RBC) deformation in microchannels
326
Theoretical model and investigation of concrete filled steel tube columns under axial force–torsion combined action
327
Theoretical Model Development for Agricultural Extension in Iran’s Resistive Economy
328
Theoretical model for annular flow condensation in rectangular micro-channels
329
Theoretical model for calculation of thermal diffusion factors in diluted binary melts
330
Theoretical model for electron emission from the coating-layer on the ferroelectric disk
331
Theoretical model for electron emission from the coating-layer on the ferroelectric disk
332
Theoretical model for evaluation of variable frequency drive for cooling water pumps in sea water based once through condenser cooling water systems
333
Theoretical model for fast bubble growth in small channels with reference to startup of capillary pumped loops used in spacecraft thermal management systems
334
Theoretical Model for Fiber-Reinforced Polymer-Confined Concrete
335
Theoretical model for moisture adsorption on ionic liquids: A modified Brunauer–Emmet–Teller isotherm approach
336
Theoretical model for oxidative activation of the O–H bond to platinum(0) complexes
337
Theoretical model for slender FRP-confined circular RC columns
338
Theoretical model for the evolution of the linguistic diversity
339
Theoretical Model for the Stereoselectivity and Solvent Dependence of an Enantioselective Amine N-acetylation
340
Theoretical Model for the Stereoselectivity and Solvent Dependence of an Enantioselective Amine N-acetylation
341
Theoretical model for the structural phase transition in polymerized KC60
342
Theoretical model for the thermal conductivity of a packed bed of solid spheroids in the presence of a static gas, with no adjustable parameters except at low pressure and temperature
343
Theoretical model for the transverse interference pattern of GRIN optical fiber using a laser sheet of light
344
Theoretical model for ultra fast dynamics of vibronic couplings in conjugated polymers
345
Theoretical model of a drying system including turbulence aspects Original Research Article
346
Theoretical model of a new fishery under a simple quota management system
347
Theoretical model of a new fishery under a simple quota management system
348
Theoretical model of air curtain with serials-parallel fans and experimental study
349
Theoretical model of antifreeze protein–ice adsorption: Binding of large ligands to a two-dimensional homogeneous lattice
350
Theoretical model of ball joint squeak
351
Theoretical model of crack branching in magnetoelectric thermoelastic materials
352
Theoretical model of cylindrical Langmuir probe for low-pressure electronegative discharges Original Research Article
353
Theoretical model of effective stress coefficient for rock/soil-like porous materials
354
THEORETICAL MODEL OF ELECTROMAGNETIC SCATTERING FROM 3D MULTI-LAYER DIELECTRIC MEDIA WITH SLIGHTLY ROUGH SURFACES
355
Theoretical model of electrostatic precipitator performance for collecting polydisperse particles
356
Theoretical model of heat balance in pigs
357
Theoretical model of interactions between ligand-binding sites in a dimeric protein and its application for the analysis of thiamine diphosphate binding to yeast transketolase Original Research Article
358
Theoretical model of laminar flow in a channel or tube under ocean conditions
359
Theoretical model of liquid aerosol particles deformation and shattering by high intensive laser radiation
360
Theoretical model of piezoelectric fibre pull-out
361
Theoretical model of reticulocyte to erythrocyte shape transformation
362
Theoretical model of steady-state magnetic reconnection in collisionless incompressible plasma based on the Grad–Shafranov equation solution Original Research Article
363
Theoretical Model of Steel Continuous Casting Technology Original Research Article
364
Theoretical model of thalassemic erythrocyte shape transformation
365
Theoretical model of the abiotic component of soil 13CO2 tracer efflux in 13C pulse-labeling experiments on plant–soil systems
366
Theoretical model of the abiotic component of soil 13CO2 tracer efflux in 13C pulse-labeling experiments on plant–soil systems
367
Theoretical model of the Bergeron–Findeisen mechanism of ice crystal growth in clouds
368
Theoretical model of the determination of the deformation rates of RC beams
369
Theoretical model of the grasp with vacuum gripper
370
Theoretical model of the interfacial reactions between solid iron and liquid zinc-aluminium alloy
371
Theoretical Model of the Polarization Properties of the Retinal Nerve Fiber Layer in Reflection
372
Theoretical model of the porosity of copolymer membranes
373
Theoretical model of the transformation superplastic diffusion bonding of eutectoid steel
374
Theoretical model of treatment strategies for clear cell carcinoma of the ovary: Focus on perspectives
375
Theoretical model on interface failure mechanism of reinforced concrete continuous beam strengthened by FRP
376
Theoretical model on the formation possibility of secondary organic aerosol from OH initialed oxidation reaction of styrene in the presence of O2/NO
377
Theoretical model on the heat and mass transfer in silica gel packed beds during the regeneration assisted by high-intensity ultrasound
378
Theoretical model to calculate steady-state and transient ampacity and temperature in buried cables
379
Theoretical model to determine the effects of geometrical factors on the resorption of calcium phosphate bone substitutes
380
Theoretical model with experimental validation of a regenerative blower for hydrogen recirculation in a PEM fuel cell system
381
Theoretical modeling and characteristic analysis of moving-train induced ground vibrations
382
Theoretical modeling and experimental analysis of direct contact membrane distillation
383
Theoretical modeling and experimental studies on biodiesel-fueled engine
384
Theoretical modeling and numerical solutions of some standard thermoluminescence detector crystals
385
Theoretical modeling and properties of class DIII topological superconductors
386
THEORETICAL MODELING AND SIMULATION OF PHASE–LOCKED LOOP (PLL) FOR CLOCK DATA RECOVERY (CDR)
387
Theoretical modeling and simulations of perovskite ferroelectrics: From phenomenological approaches to ab initio
388
THEORETICAL MODELING FOR FRETTING WEAR
389
Theoretical modeling framework for an unsaturated freezing soil
390
Theoretical modeling of a compound-drop spray in premixed flames
391
Theoretical modeling of air electrode operating in SOFC mode and SOEC mode: The effects of microstructure and thickness
392
Theoretical Modeling of Central Air-Jet Pump Performance for Pneumatic Transportation of Bulk Solids
393
Theoretical Modeling of Central Air-Jet Pump Performance for Pneumatic Transportation of Bulk Solids
394
Theoretical modeling of coexisting tetragonal and rhombohedral heterophase polydomain structures in lead zirconate titanate ferroelectric films near the morphotropic phase boundary Original Research Article
395
Theoretical modeling of crack arrest by inserting interference fit fasteners
396
Theoretical modeling of dark current and photo-response for quantum well and quantum dot infrared detectors
397
Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary
398
Theoretical Modeling of Effective Components on Biophilic Design of Spaces between Residential Complexes
399
Theoretical modeling of electrode impedance for an oxygen ion conductor and metallic electrode system based on the interfacial conductivity theory
400
Theoretical modeling of electrode impedance for an oxygen ion conductor and metallic electrode system based on the interfacial conductivity theory. Part II: Case of the limiting process by non-steady-state surface diffusion
401
Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method
402
Theoretical modeling of energy balance in electroerosion
403
Theoretical modeling of excitation and de-excitation processes of Er in SiO2 with Si nanocrystals
404
Theoretical modeling of fluid flow in cellular biological media: An overview
405
Theoretical Modeling of Gravity Segregation in WAG Improved Oil Recovery for Tilted Reservoirs
406
Theoretical modeling of guided wave propagation in a sandwich plate subjected to transient surface excitations
407
Theoretical modeling of influence of the structural disorder on the charge carrier mobility in triphenylene stacks
408
Theoretical modeling of infrared spectra of benzoic acid and its deuterated derivative
409
THEORETICAL MODELING OF IONIC SURFACTANT ADSORPTION ON MINERAL OXIDE SURFACES
410
Theoretical Modeling of Long-Time Drug Release from Nitrosalicyl-Imine-Chitosan Hydrogels through Multifractal Logistic Type Laws
411
Theoretical Modeling of Mechanical Resistance and Stability and Related Characteristics of Polymeric Systems with Branching/Cross-Linking
412
Theoretical modeling of metal–hydrogen interactions in Pd clusters
413
Theoretical modeling of metal–hydrogen interactions in Pd clusters
414
Theoretical modeling of molar volume and thermal expansion
415
Theoretical modeling of molar volume and thermal expansion Original Research Article
416
Theoretical modeling of monazite growth in a low-Ca metapelite
417
Theoretical Modeling of Multi-Sleeve Monopole Antennas
418
Theoretical Modeling of Obliquely Crossed Photothermal Deflection for Thermal Conductivity Measurements of Thin Films
419
Theoretical modeling of photocatalytic active species on illuminated TiO2
420
Theoretical Modeling of Pseudo Hydrostatic Force in Solid-Liquid Pipe Flow with Two Layers
421
Theoretical modeling of sliding vane compressor with leakage
422
Theoretical modeling of stream potholes based upon empirical observations from the Orange River, Republic of South Africa
423
Theoretical modeling of the effects of shock duration, frequency, and strength on the degree of electroporation
424
Theoretical modeling of the electronic spectra of poly(p-phenylene vinylene)
425
Theoretical modeling of the formation of chiral molecular patterns in self-assembled overlayers
426
Theoretical Modeling of the Ground State Intramolecular Proton Transfer in Cytosine: DFT Level Study
427
Theoretical Modeling of the Impact of Political Ties on China’s Economic Expansion
428
Theoretical modeling of the interaction of water with poly-p-phenylene vinylene
429
Theoretical modeling of the square-planar to tetrahedral isomerization of bis-chelate nickel(II) complexes
430
Theoretical modeling of thermally activated luminescence quenching through charge transfer states in lanthanide complexes
431
Theoretical modeling of TiO2/TCO interfacial effect on dye-sensitized solar cell performance
432
Theoretical modelling and effectiveness study of rail vibration absorber for noise control
433
Theoretical modelling of bowing in cracked marble slabs under cyclic thermal loading
434
Theoretical modelling of cis -vacant and trans -vacant configurations in the octahedral sheet of illites and smectites
435
Theoretical modelling of cutting forces in helical end milling with cutter runout
436
Theoretical modelling of cutting forces in helical end milling with cutter runout
437
Theoretical modelling of cutting forces in helical end milling with cutter runout
438
Theoretical modelling of ductile damage in duplex stainless steels – Comparison between two micro-mechanical elasto-plastic approaches
439
Theoretical modelling of electrokinetic flow in microchannel networks
440
Theoretical modelling of gas flow and filtering of particulates in cracks in containment barriers, and comparison with other theoretical and empirical studies
441
Theoretical modelling of iron nitriding coupled with a nanocrystallisation treatment. Application to numerical predictions for ferritic stainless steels
442
Theoretical Modelling of Metallurgical Defect Closing-Up Processes During Forming a Forging Original Research Article
443
Theoretical modelling of momentum transfer function of bi-disperse porous media
444
Theoretical modelling of scanning tunnelling microscopy, scanning tunnelling spectroscopy and atomic force microscopy
445
Theoretical modelling of self assembly of zwitterionic surfactants at the silica/water interface
446
Theoretical modelling of the effect of plasticity on reverse transformation in superelastic shape memory alloys
447
Theoretical modelling of the epoxidation of vinylallenes to give cyclopentenones
448
Theoretical modelling of X-ray fluorescence signals for different lunar compositions and dependence on solar activity Original Research Article
449
Theoretical modelling, analysis and validation of the shaft motion and dynamic forces during rotor–stator contact
450
Theoretical models and analytic expressions for buildup time of pulsed confocal unstable optical parametric oscillators with uniform or Gaussian reflectivity mirrors
451
Theoretical models and experimental results on the temperature dependence of polyfluorene solar cells
452
Theoretical models for description of the gas-solid surface vibrational interactions
453
Theoretical models for determination of weight percent of PHCS-g-PLLA copolymer using experimental data
454
Theoretical models for effective electrical and electrochemical properties of nano-particle infiltrated electrode of solid oxide fuel cell
455
Theoretical Models for Fluid Bed Drying of Cut Vegetables
456
Theoretical models for prediction of mechanical behaviour of the PP/EPDM nanocomposites fabricated by friction stir process
457
Theoretical models for single-molecule DNA and RNA experiments: from elasticity to unzipping
458
Theoretical models for supercritical fluid extraction
459
Theoretical models for the description of the IR frequency shifts of carbon monoxide interacting with silanol groups
460
Theoretical models for void coalescence in porous ductile solids. I. Coalescence “in layers”
461
Theoretical models for void coalescence in porous ductile solids. II. Coalescence “in columns”
462
Theoretical models of dark energy
463
Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site
464
Theoretical models of ferromagnetic III–V semiconductors
465
Theoretical models of health behavior and workplace self-protective behavior
466
Theoretical models of localized electrostatic structures in the auroral magnetosphere Original Research Article
467
Theoretical models of possible compact nucleosome structures Original Research Article
468
Theoretical models of sales promotions: Contributions, limitations, and a future research agenda
469
Theoretical models of sorption kinetics including a surface reaction mechanism: A review
470
Theoretical Models of the Antecedents and Consequences of Organizational, Workgroup, and Professional Esprit De Corps
471
Theoretical Models of the Halo Occupation Distribution: Separating Central and Satellite Galaxies
472
Theoretical models of ZnS nanoclusters and nanotubes: First-principles calculations
473
Theoretical models to evaluate hazard due to organochlorine compounds (OCs) in Mediterranean striped dolphin (Stenella coeruleoalba)
474
Theoretical models to predict the flexural failure of reinforced concrete beams under blast loads
475
Theoretical molecular Auger spectra with electron population analysis
476
Theoretical molecular structures for weakly bound complexes HX⋯·SO3 (X=F, Cl, Br): ab initio and DFT calculations
477
Theoretical morphology of tetrapod skull networks
478
Theoretical motivations for Equivalence Principle tests Original Research Article
479
Theoretical natural frequencies and mode shapes for thin and thick curved pipes and toroidal shells
480
Theoretical NMR study of the hydrogen bond and CH-π interactions in FH…Pyridine┴X-benzene complexes
481
Theoretical observations of π-systems as sodium bond donors
482
Theoretical optical gain in InGaN quantum wells
483
Theoretical optical gain in InGaN quantum wells
484
Theoretical optimisation of the side-wall of micropillar array columns using computational fluid dynamics
485
Theoretical optimization of Irinotecan-based anticancer strategies in the case of drug-induced efflux
486
Theoretical optimizations of acoustic wave gas sensors with high conductivity sensitivities
487
Theoretical oscillator strengths, transition probabilities, and radiative lifetimes of levels in Pb V
488
Theoretical overview of jet quenching
489
Theoretical Overview of Quark Gluon Plasma
490
Theoretical oxygen potential change of quaternary solid solution, Ay2+Bz3+U1−y−zO2+x, by configurational entropy calculation
491
Theoretical oxygen requirement for coal combustion: relationship with its calorific value
492
Theoretical particle physics
493
Theoretical performance analysis of doped optical fibers based on pseudo parameters
494
Theoretical performance analysis of electrochromic radiators for space suit thermal control Original Research Article
495
Theoretical performance analysis of ethanol-fuelled solid oxide fuel cells with different electrolytes
496
Theoretical performance analysis of mirroring World Wide Web sites
497
Theoretical performance analysis of the multi-stage gas-solid fluidized bed air preheater
498
Theoretical performance of genetic pattern classifier
499
Theoretical performance of HCFC123 as an alternative to CFC11
500
Theoretical performances of various refrigerant–absorbent pairs in a vapor-absorption refrigeration cycle by the use of equations of state
501
Theoretical perspective of alcohol decomposition and synthesis from CO2 hydrogenation
502
Theoretical perspective on the nucleon strange magnetic form factor Original Research Article
503
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
504
Theoretical perspectives for enhancing biological diversity in forest ecosystems in Europe
505
Theoretical perspectives of trade-off analysis using DEA
506
Theoretical Perspectives on Groupthink: A Twenty-Fifth Anniversary Appraisal
507
Theoretical Perspectives on Labor and Colonialism: Reconsidering the California Missions
508
Theoretical perspectives on learning in an informal setting
509
Theoretical perspectives on suicide in gay men with AIDS
510
Theoretical perspectives on the coordination of supply chains
511
Theoretical perspectives on the coordination of supply chains
512
Theoretical phase diagram calculation and membrane morphology evaluation for water/solvent/polyethersulfone systems
513
Theoretical photoabsorption spectra of Arn+ clusters
514
Theoretical photoabsorption spectrum of Ar3+
515
Theoretical photoemission and X-ray emission spectra of nickel and cobalt disilicide films
516
Theoretical picture of the dynamics of the autoionization event in He(23S)H2 Penning ionization: collision energy dependence Original Research Article
517
Theoretical pKa prediction of O-phosphoserine in aqueous solution
518
Theoretical poroelasticity—a new approach
519
Theoretical possibilities of InxGa1−xN tandem PV structures
520
Theoretical precisions for sciamachy limb retrieval Original Research Article
521
Theoretical prediction and crashworthiness optimization of multi-cell triangular tubes
522
Theoretical prediction and experimental verification of low loading of platinum on titanium carbide as low-cost and stable electrocatalysts
523
Theoretical prediction and experimental verification of temperature distribution in FGM cylindrical plates subjected to thermal shock
524
Theoretical prediction and FEM analysis of superplastic forming of AA7475 aluminum alloy in a hemispherical die
525
Theoretical prediction and the characters of a new type of weak interaction: A single-electron sodium bond system with H–Be as an electron donor and Na–Y (Y = H, OH, F, CCH, CN and NC) as electron acceptors
526
Theoretical prediction for several important equilibrium Ge isotope fractionation factors and geological implications
527
Theoretical prediction of a carrier gas effect under nucleation in thermal diffusion chambers Original Research Article
528
Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials
529
Theoretical prediction of a surface-induced spin-reorientation phase transition in BaFe12O19 nanocrystals
530
Theoretical prediction of Al(OH)3 nanotubes and their properties
531
Theoretical prediction of atomic volume for liquid metals based on the hard sphere model combined with NFE theory
532
Theoretical prediction of binding modes and hot sequences for allopsoralen–DNA interaction
533
Theoretical prediction of bulk glass forming ability (BGFA) of Ti–Cu based multicomponent alloys
534
Theoretical prediction of creep flux in aeolian sand transport
535
Theoretical prediction of dynamic composite material properties for hypervelocity impact simulations
536
Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes
537
Theoretical prediction of emulsion color
538
Theoretical prediction of ferrimagnetism in Mn2FeB, Mn2CoB and Mn2NiB
539
Theoretical prediction of FKrOH
540
Theoretical prediction of hydrogen storage on Li decorated planar boron sheets
541
Theoretical prediction of longitudinal heat conduction effect in cross-corrugated heat exchanger
542
Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters
543
Theoretical prediction of new noble-gas molecules OBNgF (Ng = Ar, Kr, and Xe)
544
Theoretical prediction of optical absorption maxima for photosensory receptor mutants
545
Theoretical prediction of phosphorus nanotubes
546
Theoretical prediction of product distribution of the pyrolysis of high density polyethylene
547
Theoretical prediction of proton chemical shift in supercritical water using gas-phase approximation
548
Theoretical prediction of relative and absolute pKa values of aminopyridines Original Research Article
549
Theoretical prediction of ring structures for ZnS quantum dots
550
Theoretical prediction of stable structures of lithiosilicon species based on planar double, triple, and quadruple silicon rings
551
Theoretical prediction of state of charge of lithium ion cells
552
Theoretical prediction of structural, elastic and electronic properties of Si-doped TiCuGe intermetallics
553
Theoretical prediction of sulfuric acid condensation rates in boiler flue gas
554
Theoretical prediction of the ArO− anion ZEKE photoelectron spectrum
555
Theoretical prediction of the chemiluminescence behaviour of the ergot alkaloids: Direct flow injection chemiluminescence determination of ergotamine tartrate Original Research Article
556
Theoretical prediction of the elastic, electronic and optical properties of the filled tetrahedral semiconductor α-LiMgSb
557
Theoretical prediction of the electronic excited states and resonance Raman intensities in formamide from coupled cluster calculations
558
Theoretical prediction of the fundamental properties for the ternary Li2PtH6 and Na2PtH6
559
Theoretical prediction of the fundamental properties for the ternary MgYZn and Mg0.9YZn1.06 alloys
560
Theoretical prediction of the Kovatʹs retention index for oxygen-containing organic compounds using novel topological indices Original Research Article
561
Theoretical prediction of the lifetime of the metastable helium compound: HHeF
562
Theoretical prediction of the minimum stirrer speed in mechanically agitated suspensions
563
Theoretical prediction of the native fluorescence of pharmaceuticals
564
Theoretical prediction of the photoinduced chemiluminescence of pesticides
565
Theoretical Prediction of the Size and Lifetime of Evaporating Sneeze Droplets in a Confined Space: A Guideline to Control of COVID-19 Virus Transmission
566
Theoretical prediction of the state–state correlation among doublet state AlSO isomers
567
Theoretical prediction of the state–state correlation among doublet state SNO isomers
568
Theoretical prediction of the structural, elastic, electronic and thermal properties of the MAX phases X2SiC (X = Ti and Cr)
569
Theoretical prediction of the structural, electronic and optical properties of SnB2O4 (B = Mg, Zn, Cd)
570
Theoretical prediction of the structures and properties of cyclic AlS2 and GaS2 systems at density functional theory and all-electron correlation levels
571
Theoretical prediction of the structures and properties of metal sulfide fullerene Sc2S@C80
572
Theoretical prediction of the thermal conductivity and temperature variation inside mars soil analogues
573
Theoretical prediction of thermodynamic properties of tritiated beryllium molecules and application to ITER source term
574
Theoretical prediction of three-dimensionally conjugated novel polymers with excellent mechanical and electric properties: stiffer than diamond!
575
Theoretical prediction on aluminum nitride nanotubes
576
Theoretical prediction on low-lying states of HAlP and HPAl radicals
577
Theoretical prediction on low-lying states of HBP and HPB radicals
578
Theoretical Prediction on Martensitic Transformation Start-Strain of Nitinol
579
Theoretical prediction on the mechanical properties of 3D braided composites using a helix geometry model
580
Theoretical predictions and experimental validations on machining the Nimonic C-263 super alloy
581
Theoretical predictions and experimental verification of surface grain structure evolution for AA6061 during hot rolling Original Research Article
582
Theoretical predictions for occurrence of charge transfer complex within the two synthesized bichromophores considering the role of their spacers in interactions with the π-orbitals of the redox centers
583
Theoretical predictions of arsenic and selenium species under atmospheric conditions
584
Theoretical predictions of electronic materials and their properties
585
Theoretical predictions of residue cross sections for superheavy elements Original Research Article
586
Theoretical predictions of the effective thermodiffusion coefficients in porous media
587
Theoretical predictions of the electronic and optical properties of single and coupled (In,Ga)As/GaAs quantum dots
588
Theoretical predictions of the two-dimensional solid-state NMR spectra: A case study of the 13C–1H correlations in metergoline
589
Theoretical predictions of vibration–rotation–tunneling dynamics of the weakly bound trimer (H2O)2HCl
590
Theoretical Predictions on Mechanical Properties of Functionally Graded Epoxy/Clay Nanocomposites
591
Theoretical predictions on the effective piezoelectric coefficients of 0–3 PZT/Polymer composites
592
Theoretical predictions vs. experimental measurements of the electrical conductivity of molten Li2CO3–K2CO3 modified by additives
593
Theoretical probing of inelastic spin-excitations in adatoms on surfaces
594
Theoretical problems in negotiating trade liberalization
595
Theoretical problems of scanning capacitance microscopy
596
Theoretical progress in many-body physics with ultracold dipolar gases
597
Theoretical progress in many-body physics with ultracold dipolar gases
598
Theoretical properties of offset bipolar electric field solitary structures in space plasmas Original Research Article
599
Theoretical proposal of planar silicon oligomer and silicon benzene
600
Theoretical proton affinities of α1 adrenoceptor ligands Original Research Article
601
Theoretical quantification of shape distortion in fuzzy Hough transform
602
Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes Original Research Article
603
Theoretical quest for the titanium-substituted hydrocarbons
604
Theoretical Raman intensity of the G and 2D bands of strained graphene Original Research Article
605
Theoretical rate constants for the reaction BF2 + NF = BF3 + N of importance in boron nitride chemistry
606
Theoretical Recombination Processes Incorporating Interference Effects
607
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
608
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
609
Theoretical reflections on the connection between environmental assessment methods and conflict
610
Theoretical reflective performance of a sandwiched two-layer grating polarizer
611
Theoretical regime equations for mobile gravel-bed rivers with stable banks
612
Theoretical relation between halo current-plasma energy displacement/deformation in EAST
613
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
614
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
615
Theoretical relations of boundary displacement derivatives and tractions at singular boundary point for 2D isotropic elastic problems
616
Theoretical relationship between stomatal resistance and surface temperatures in sparse vegetation
617
Theoretical relationship between vibration transmissibility and driving-point response functions of the human body
618
Theoretical relationships between rainfall intensity and kinetic energy variants associated with stormwater particle washoff
619
Theoretical representation of shear and pressure influence on the phase separation behavior of PVME/PS mixture
620
Theoretical research and practice on coal mine methane extraction and ground development design
621
Theoretical research of a silica gel–water adsorption chiller in a micro combined cooling, heating and power (CCHP) system
622
Theoretical research of carbon dioxide power cycle application in automobile industry to reduce vehicle’s fuel consumption
623
Theoretical research of critical heat flux in subcooled impingement boiling on the stagnation zone
624
Theoretical research on high sensitivity gas sensor due to slow light in slotted photonic crystal waveguide
625
Theoretical research on naturally curved and twisted beams under complicated loads
626
Theoretical research on two-phase flow instability in parallel channels Original Research Article
627
Theoretical research on working fluid selection for a high-temperature regenerative transcritical dual-loop engine organic Rankine cycle
628
Theoretical response of a simply supported beam with a strain rate dependant modulus to a moving load
629
Theoretical results for chemotactic response and drift of E. coli in a weak attractant gradient
630
Theoretical results of the dust acoustic waves in a magnetized dusty plasma with different dust particles
631
Theoretical results on fractionally integrated exponential generalized autoregressive conditional heteroskedastic processes
632
Theoretical Results on Sparse Representations of Multiple-Measurement Vectors
633
Theoretical results on the double positron decay of 106Cd
634
Theoretical Results on the Effects of Nonregular Spatial Patterns of Plants on Yield per Area
635
Theoretical results on the global GMRES method for solving generalized Sylvester matrix equations
636
Theoretical review of B-physics
637
Theoretical review of B-physics
638
Theoretical review of B-physics
639
Theoretical review of diffractive phenomena Original Research Article
640
Theoretical risk assessment of magnesium alloys as degradable biomedical implants
641
Theoretical screening of zeolites for membrane separation of propylene/propane mixtures
642
Theoretical search for half-metallic material: Y MnS3
643
Theoretical search for molecular aggregates with strong non-linear optical activity
644
Theoretical seismic models of Mars: the importance of the iron content of the mantle
645
THEORETICAL SEMI-EMPIRICAL AM1 STUDIES OF SCHIFF BASESY (psi)
646
Theoretical Semi-Empirical Calculation of Molecular Structure of Schiff Base Complexes Zn (II).
647
Theoretical settings of photovoltaic-hydro energy system for sustainable energy production
648
Theoretical Shear Strength of Concrete Columns Due to Transverse Steel
649
Theoretical short-circuit current density for different geometries and organizations of silicon nanowires in solar cells
650
Theoretical Shortcomings of Institutional Review Boards and Possible Solutions
651
Theoretical simulation and experimental verification of C/SiC joints with pins or bolts
652
Theoretical simulation for identical bands
653
Theoretical simulation of butane isomers adsorption on a Pt(1 0 0) surface
654
Theoretical simulation of electron density and temperature distribution at Indian equatorial and low latitude ionosphere Original Research Article
655
Theoretical simulation of explosive boiling
656
Theoretical simulation of geometrical imperfections influence on drilling operations at drivage of curvilinear bore-holes
657
Theoretical simulation of noncontact AFM images of Si 111/ 63=63-Ag surface based on Fourier expansion method
658
Theoretical simulation of O+ and H+ concentrations obtained by the indian SROSS C2 satellite in the topside F-region and comparison with the IRI Original Research Article
659
Theoretical simulation of small scale psychometric solar water desalination system in semi-arid region
660
Theoretical Simulation of Temperature Induced Increase of Quantum Yield of Minimum Chlorophyll Fluorescence ΦF(0)
661
Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin Original Research Article
662
Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2
663
Theoretical simulation of the ROA spectra of neutral cysteine and serine
664
Theoretical simulation of thermal behavior in transient heat loads testing of plasma-facing materials
665
Theoretical simulation of vacuum cooling of spherical foods
666
Theoretical simulations of optical confinement in dye-sensitized nanocrystalline solar cells
667
THEORETICAL SOLUTION AND FINITE ELEMENT SOLUTION FOR AN ORTHOTROPIC THICK CYLINDRICAL SHELL UNDER IMPACT LOAD
668
Theoretical solution for light transmission of a bended hollow light guide
669
Theoretical solution for the cool-down or warm-up process of a pipeline or a packed bed Original Research Article
670
Theoretical Solutions for Finite-Span Wings of Arbitrary Shapes Using Velocity Singularities
671
Theoretical solutions for internal bone remodeling of diaphyseal shafts using adaptive elasticity theory
672
Theoretical Solutions for Unsteady Flows Past Oscillating Flexible Airfoils Using Velocity Singularities
673
Theoretical spectra of PAHs in modeling astrophysical IR features Original Research Article
674
Theoretical spectra of space-vector-modulated waveforms
675
Theoretical spectroscopic characterization of the B2Σ+ state of SiP and of the X2Π–B2Σ+ and A2Σ+–B2Σ+ transitions
676
Theoretical spectroscopic data of the HO2+ ion Original Research Article
677
Theoretical Spectroscopic Study for Some Diatomic Molecules
678
Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0u+ - X0g+, A1u - X0g+ and B1u - X0g+ radiative transition intensities
679
Theoretical stability assessment of uranyl phosphates and apatites: Selection of amendments for in situ remediation of uranium
680
Theoretical state-of-the art in adsorbate motions and reactions induced by inelastic tunneling current with STM
681
Theoretical statistical solution and numerical simulation of heterogeneous brittle materials
682
Theoretical stellar ΔY/ΔO in the early Universe
683
Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces
684
Theoretical STM images of Cu atoms on a Si(1 1 1) surface
685
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
686
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
687
Theoretical storage capacity for solar air pretreatment liquid collector/regenerator
688
Theoretical strategy considerations for beach management
689
Theoretical strength and structural response of Cu crystal
690
Theoretical stress analysis of intersecting cylindrical shells subjected to external loads transmitted through branch pipes
691
Theoretical stress concentration factors for short flat bars with opposite U-shaped notches subjected to in-plane bending
692
Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE
693
Theoretical structural and experimental vibrational study of niobyl nitrate
694
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
695
Theoretical structural and vibrational properties of the artificial sweetener sucralose
696
Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
697
Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal
698
Theoretical structure-activity studies of adenosine A1 ligands: requirements for receptor affinity Original Research Article
699
Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno [3,2-b] furan compounds
700
Theoretical studies and spectroscopic investigations of ground and excited electronic states of thiophene oligomers Original Research Article
701
Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems II
702
Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis
703
Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN
704
Theoretical Studies for Trimethyl Phosphate Complexes with HNO3 and Water as a CO2-Soluble Extractant
705
Theoretical studies of , and clusters
706
Theoretical studies of [Si4NO]− clusters with ab initio MO and DFT methods
707
Theoretical Studies of 1-(4-Substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione Molecule
708
Theoretical Studies of 1, 2, 3-Triazole and Isoxazole-Linked Pyrazole Hybrids as Antibacterial Agents: An Approach of Docking and Density Functional Theory
709
Theoretical studies of 1:1 charge-transfer complexes between nitrogen-containing heterocycles and I2 molecules, and implications on the performance of dye-sensitized solar cell
710
Theoretical studies of 2-[(E)-(3-phenylmethoxyphenyl) methylideneamino]guanidine as promising drugs against SARS-coronavirus spike glycoproteins by molecular docking combined with molecular dynamics simulation and MM/GBSA calculation
711
Theoretical studies of 2-nitrobenzaldehyde and furan-2-carbaldehyde Schiff base of 2-amino pyridine
712
Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
713
Theoretical studies of a hybrid ejector CO2 compression cooling system for vehicles and preliminary experimental investigations of an ejector cycle
714
Theoretical studies of absorption spectra of SO2 isotopomers
715
Theoretical Studies of Anti-corrosion Properties of Triphenylimidazole Derivatives in Corrosion Inhibition of Carbon Steel in Acidic Media via DFT Approach
716
Theoretical studies of argon adsorption in MCM-41 mesoporous systems
717
Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (1 0 1) surface
718
THEORETICAL STUDIES OF ATOMIC-SCALE PROCESSES RELEVANT TO CRYSTAL GROWTH
719
Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
720
Theoretical studies of azapentalenes. Part 5: Bimanes
721
Theoretical studies of binding of mannose-binding protein to monosaccharides
722
Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters
723
Theoretical studies of boron(III) complexes for the new blue luminescent material
724
Theoretical studies of cation adsorption on hydroxylated α-A12O3 (corundum): electronic structure calculations
725
Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance
726
THEORETICAL STUDIES OF CHEMICAL DYNAMICS: Overview of Some Fundamental Mechanisms
727
Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M = Fe, Co, Ni, Cu, and Zn) complexes
728
Theoretical studies of chemisorption of NO2 molecules on SiC nanotube
729
Theoretical studies of CO2 adsorption mechanism on linkers of metal–organic frameworks
730
Theoretical studies of conjugate and substituent effects on the intramolecular proton transfer: an HF/CIS study
731
Theoretical studies of cooperativity effects in the ternary complexes of nitrous acid with ammonia and water
732
Theoretical Studies of Corrosion Inhibition Efficiency of Two New N-Phenyl-Ethylidene-5-Bromo Isatin Derivatives
733
Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
734
THEORETICAL STUDIES OF DIFFERENT TAUTOMERS OF ANTI CANCER DRUG: DICHLOROACETATE
735
Theoretical studies of dissociation pathways on the ground state potential energy surface for HXGeO (X=H, F, Cl, and Br) Original Research Article
736
Theoretical studies of dynamics for the reactions H + HBr (v = 0,1; j = 0) and D + DBr (v = 0,1; j = 0)
737
Theoretical studies of elastic properties of orthorhombic LiBH4
738
Theoretical studies of electronic absorption and emission spectra of Pt(saloph)
739
Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 × 1) surface
740
Theoretical studies of electronic structure and hole drift mobility of host hole transporting material 4,4′-N,N′-dicarbazol-biphenyl
741
Theoretical studies of electron-vibrational 4fN–4fN−15d spectra in LiYF4:RE3+ crystals
742
Theoretical studies of EPR spectra and defect structure for three Er3+ centers in thorium dioxide
743
Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?
744
Theoretical studies of ground and excited electronic states of complexes M(CO)4(phen) (M = Cr, Mo, W; phen = 1,10-phenanthroline)
745
Theoretical studies of implanted muons in organic magnets
746
Theoretical studies of implanted muons in organic magnets
747
Theoretical Studies of Inorganic Compounds, IX The Lewis Basicity of Diaminocarbene - A Theoretical Study of Donor-Acceptor Complexes of C(NH2)2, NH3 and CO with the Lewis Acids EF3, ECl3 (E = B, Al, Ga, In), TiF4 and TiCl4
748
Theoretical Studies of Interaction Melphalan Anticancer Drug with Functionalized Carbon Nanotube: Thermodynamics Studies
749
Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH
750
Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=32 and 2 spin sites
751
Theoretical studies of ionic conductivity of crosslinked chitosan membranes
752
Theoretical studies of iridium-mediated tautomerization of substituted pyridines
753
Theoretical studies of large amplitude alternating current voltammetry for a reversible surface-confined electron transfer process coupled to a pseudo first-order electrocatalytic process
754
Theoretical studies of local structure and high-pressure shifts of the spin–orbit levels of Co2+ in KZnF3
755
Theoretical studies of macroscopic erosion mechanisms of melt layers developed on plasma facing components
756
Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems
757
Theoretical studies of magnetization by ab initio path integral method
758
Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide
759
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
760
Theoretical studies of molecular structure of natural products: Acromelic acid A and B
761
Theoretical studies of Na(H2O)19–21+ and K(H2O)19–21+ clusters: explaining the absence of magic peak for Na(H2O)20+
762
Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics
763
Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters
764
Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands
765
Theoretical studies of Nile Red by ab initio and semiempirical methods
766
Theoretical studies of nonradiative 4f–4f multiphonon transitions in dielectric crystals containing rare earth ions
767
Theoretical studies of one- and two-photon absorption properties for three molecules with different centers (B and N) and peripheral substituted groups [N(CH3)2 and CN]
768
Theoretical studies of organometallic conjugated systems: Prussian blue analogs
769
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2
770
Theoretical studies of positron annihilation in YN and ScN
771
Theoretical studies of processes involving implanted muons
772
Theoretical studies of protonated and non-protonated Schiff bases of retinal: ground state structures and energies of the all-trans, 13-cis, 11-cis, 9-cis, 6,7-cis, and 6-s-cis isomers
773
Theoretical studies of regioselectivity of Ni- and Rh-catalyzed C–C bond forming reactions with unsymmetrical alkynes
774
Theoretical studies of ruthenium hydride-catalyzed addition reactions of benzaldehydes to isoprenes leading to β,γ-unsaturated ketones: The role of the ligands hydride, carbonyl, chloride, and triphenylphosphine of the catalyst
775
Theoretical studies of scattering-angle resolved product rotational alignment for the reaction of Cl with vibrationally excited methane
776
Theoretical studies of self-organized criticality
777
Theoretical studies of sequence effects on the conformational properties of a fragment of the prion protein: implications for scrapie formation Original Research Article
778
Theoretical studies of silicon carbide surfaces
779
Theoretical studies of Sm/Si(1 1 1)–n × 1 (n = 5, 7) and Sm/Si(1 1 1)–(8 × 2) structures
780
Theoretical studies of solid–solid interfaces
781
Theoretical studies of spectra properties of cyclometalated platinumII complexes with 8-hydroxyquinolines and quinolino-8-thiol ligand
782
Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives
783
Theoretical studies of spin Hamiltonian parameters for the tetragonally elongated Cu2 + centers in ARbB4O7 (A = Li, Na, K) glasses
784
Theoretical studies of spin-polarized DLEED rotation curves: disordered CO overlayer on Pt(111)
785
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)
786
Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters
787
Theoretical studies of substoichiometric CuI
788
Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters
789
Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions
790
Theoretical Studies of the Complex [(BPMEN)Fe(II)(NCCH3)2]2+, Precursor of Non-Heme Iron Catalysts for Olefin Epoxidation and Cis-Dihydroxylation
791
Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide) Original Research Article
792
Theoretical studies of the decomposition of Zn[(iPr)2PSSe]2 single-source precursor in the gas phase for the chemical vapor deposition of binary and ternary zinc chalcogenides
793
Theoretical studies of the decyclization /cyclization of the C6H5 radical
794
Theoretical studies of the defect structures and the spin Hamiltonian parameters for the Pd+ and Pd3+ centers in NH4Cl
795
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
796
Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes
797
Theoretical studies of the electronic properties of poly(azovinylene)
798
Theoretical studies of the electronic spectrum of SiC+
799
Theoretical studies of the electronic spectrum of SnSe
800
Theoretical studies of the electronic structures and linear, nonlinear optics of K3−xLi2+xNb5O15 with x = 0 and x = 1
801
Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene
802
Theoretical studies of the formation of quaternary ammonium mesylates
803
Theoretical studies of the formation of quaternary pyridinium mesylates
804
Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method
805
Theoretical studies of the infrared and Raman spectra of cubane
806
Theoretical studies of the interaction of butadiene with Rh and Rh2
807
Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes and their cations
808
Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase
809
Theoretical studies of the magnetism of the first-row adatom on the ZnO nanotube
810
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M=Al, Ga) systems
811
Theoretical studies of the optical and EPR spectra for V3+ in Y2O3 crystal
812
Theoretical studies of the optical spectra and EPR parameters for VO2+ ions in Zn(antipyrine)2(NO3)2
813
Theoretical studies of the oxidative addition of PhBr to Pd(PX3)2 and Pd(X2PCH2CH2PX2) (X = Me, H, Cl)
814
Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase
815
Theoretical studies of the reaction of hydroperoxy radicals (HO2) with ethyl peroxy (CH3CH2O2), acetyl peroxy (CH3C(O)O2), and acetonyl peroxy (CH3C(O)CH2O2) radicals
816
Theoretical studies of the reduction of ethylene carbonate
817
Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes
818
Theoretical studies of the ring opening metathesis reaction of 3,3-dimethyl cyclopropene with molybdenum catalyst
819
Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte
820
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
821
Theoretical studies of the spectra and two-photon absorption cross sections for porphyrin and carbaporphyrins
822
Theoretical studies of the spectroscopic properties of (L)Pt [(1,2-η2)-Ph–(Ctriple bond; length of mdashC)n–Ph] (L = dppp or (PPh3)2, n = 1 or 2)
823
Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses
824
Theoretical studies of the structure and function of MAO (methylaluminoxane)
825
Theoretical studies of the structure and stability of (Ag(C6H6)n+ (n = 1 and 2)
826
Theoretical studies of the structure of C2H2 adsorbed on Si(0 0 1)
827
Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices
828
Theoretical studies of the three-body recombination of the muonic helium ion (Heμ−)+ in gaseous helium
829
Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
830
Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies
831
Theoretical studies of ZEKE spectroscopy and dynamics of high Rydberg states
832
Theoretical studies on acetylene cyclotrimerization into benzene catalyzed by CpIr fragment
833
Theoretical studies on aminoborane oligomers
834
Theoretical studies on an unusual [Ag]+⋯[Au]−⋯[Au]−⋯[Ag]+ metallophilic pattern: Dispersive forces vs. classical coulomb forces
835
Theoretical studies on anisotropic electrical conductivity of trans-polyacetylene doped with n-type dopants
836
Theoretical studies on anisotropy of the first hyperpolarizabilities in one- and two-dimensional charge transfer molecules: Role of frequency dispersion
837
Theoretical studies on anomalous phases in model plane systems of libeh3
838
Theoretical studies on atmospheric reactions of CH2FO2 with HO2 and HO2⋅H2O complex
839
Theoretical studies on aurophilicity and excited-state properties in binuclear gold (I) trithiocarbonate and related complexes
840
Theoretical studies on band structure and optical properties of 3C–SiC by FPLAPW
841
Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation
842
Theoretical studies on carbon tubules
843
Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives
844
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
845
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
846
Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters
847
Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
848
Theoretical studies on di- and tetra-nuclear Ni pivalate complexes
849
Theoretical studies on DNA-binding, DNA-photocleavage and spectral properties of Co(III) complexes [Co(phen)2(L)]3+ (L = pip, hpip, hnaip)
850
Theoretical studies on doubly and triply linked polymers of Ge9 clusters
851
Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals
852
Theoretical studies on electron delocalisation in selenourea
853
Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands
854
Theoretical studies on electronic states of Rh-C60
855
Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt(CΛN)2 complexes
856
Theoretical studies on energetics and mechanisms of the decomposition of CF3OH
857
Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and α,β-unsaturated imine cation
858
Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis
859
Theoretical studies on ground and excited states of the BrO4 radical
860
Theoretical studies on how excited state hydrogen and coordination bonds affect luminescent properties of Metal Organic Framework Cu4(L)4•2EtOH
861
Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)
862
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
863
Theoretical studies on hydrogen-bonding interactions in hard segments of shape memory polyurethane-III: Isophorone diisocyanate
864
Theoretical studies on hyperpolarizabilities of nitroxide species. I
865
Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ
866
Theoretical studies on intramolecular methyl transfer in the 2-methoxy-pyridine derivative radical cations
867
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
868
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms and fate of alkoxy radical at 298 K
869
Theoretical studies on magnetic atom imaging by use of photoelectron diffraction
870
Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains
871
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
872
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical
873
Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article
874
Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex,
875
Theoretical studies on microbuckling mode of elastic memory composites
876
Theoretical studies on mixed-gas adsorption equlibria and accompanying enthalpic effects by using rectangular adsorption energy distribution function
877
Theoretical studies on multifunctional catalysts with integrated adsorption sites
878
Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems
879
Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
880
Theoretical studies on one- and two-photon absorption properties of rubrene and its derivatives
881
Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article
882
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
883
Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules
884
Theoretical Studies on Phonon Spectra of High Temperature Tl-Ba-Ca-Cu-O Superconductors
885
Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT
886
Theoretical studies on photolysis and pyrolysis of isocyanic acid
887
Theoretical studies on photophysical properties of fullerene and its two derivatives (C60, C60COOCH2, C60COOHCH3)
888
Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds
889
Theoretical studies on possible sulfur oxides with +2 oxidation states in aqueous solution
890
Theoretical studies on pyrolysis mechanism of O-acetyl-xylopyranose
891
Theoretical studies on pyrolysis mechanism of xylopyranose
892
Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene
893
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
894
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
895
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
896
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
897
Theoretical studies on size-dependent properties of GanAsn clusters
898
Theoretical studies on S–N interactions in sulfonamides
899
Theoretical studies on solid heterogenous targets thickness in muon catalyzed fusion using transport theory and its comparison with available experimental values
900
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
901
Theoretical Studies on Stabilities and Spectroscopy of C80CH2
902
Theoretical studies on structure, energetic and intramolecular proton transfer of alkannin
903
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
904
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
905
Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
906
Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands
907
Theoretical studies on structures and stabilities of C2-C52X2 (X = H, F, and Cl) isomers
908
Theoretical studies on tetrahedral oxoanions MO4 n− (n=2, 3, 4; M=Cr, Mo, W)
909
Theoretical studies on the absorption spectra of heteroleptic ruthenium polypyridyl dyes for nanocrystalline TiO2 solar cells: Revisited with transition-component analysis
910
Theoretical studies on the adsorption and decomposition of H2O on Pd(1 1 1) surface
911
Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces
912
Theoretical studies on the anionic association of phenol and its derivatives in acetonitrile
913
Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing
914
Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation
915
Theoretical studies on the charge-induced failure of single-walled carbon nanotubes Original Research Article
916
Theoretical studies on the chloride ALE process
917
Theoretical studies on the cluster structure in the supercritical area
918
Theoretical studies on the conformations of selenamides
919
Theoretical studies on the defect structure for Mn2+ in KTaO3
920
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
921
Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate
922
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
923
Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles
924
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
925
Theoretical studies on the efficiency of air conditioner based on permeable thermoelectric converter
926
Theoretical studies on the electronic and optical properties of two thiophene–fluorene based π-conjugated copolymers
927
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Original Research Article
928
Theoretical studies on the electronic spectrum of linear C6 Original Research Article
929
Theoretical studies on the electronic states of BrOOCl
930
Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes
931
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
932
Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups
933
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
934
Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water
935
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
936
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
937
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
938
Theoretical studies on the ground states in image (M = Fe, Ru, Os) and excited states in image using density functional theory
939
Theoretical studies on the H2O··CIF complex
940
Theoretical studies on the high pressure phases of Lanthanum monochalcogenides Original Research Article
941
Theoretical studies on the imine germylenoid HNdouble bond; length as m-dashGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
942
Theoretical studies on the interaction of some endohedral fullerenes {[X@C60]− (X = F−, Cl−, Br−) or [M@C60] (M = Li, Na, K)} with [Al(H2O)6]3+ and [Mg(H2O)6]2+ cations
943
Theoretical studies on the intra- and intermolecular C–H activation by T-shaped pincer complexes
944
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
945
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
946
Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical
947
Theoretical studies on the kinetics of ring opening of 1-bicyclo[2.1.0]-pentanylmethyl, 1-bicyclo[3.1.0]-hexanylmethyl, and 1-bicyclo[4.1.0]-heptanylmethyl radicals
948
Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
949
Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method
950
Theoretical studies on the molecular dependence of the bond dissociation after the core excitations. CH3OCO(CH2)nCN, n=0, 1, 2
951
Theoretical studies on the morphological and electrical properties of blended PES/SPEEK nanofiltration membranes using different sulfonation degree of SPEEK
952
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
953
Theoretical studies on the nature of bonding in σ-hole complexes
954
Theoretical studies on the nature of uranyl–silicate, uranyl–phosphate and uranyl–arsenate interactions in the model H2UO2SiO4 · 3H2O, HUO2PO4 · 3H2O, and HUO2AsO4 · 3H2O molecules
955
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability
956
Theoretical studies on the nonlinear optical susceptibilities of 3-methoxy-4-hydroxy-benzaldehyde crystal
957
Theoretical studies on the O(3P) + H2 → OH + H reaction
958
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
959
Theoretical studies on the optical absorption in MEH-DSB oligomer
960
Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density
961
Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
962
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
963
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
964
Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide Original Research Article
965
Theoretical studies on the protonation behavior of tropone and its metal complexes
966
Theoretical studies on the pyrolysis of thiocarbonates
967
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
968
Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3
969
Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2
970
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases Original Research Article
971
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
972
Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)
973
Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
974
Theoretical studies on the reactions of thymine with six methylating agents
975
Theoretical studies on the reactions X + CHBrF2 (X = F, Br)
976
Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+
977
Theoretical studies on the regulation of anaerobic glycolysis and its influence on oxidative phosphorylation in skeletal muscle Original Research Article
978
Theoretical studies on the ring-opening metathesis reaction of norbornadiene with molybdenum alkylidenes
979
Theoretical studies on the role of bridging group of CGC type ligands for the Ziegler–Natta catalysis
980
Theoretical studies on the shape dependence of three-photon absorption in semiconductor nanocrystals
981
Theoretical studies on the S–N interactions in sulfoximine
982
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
983
Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
984
Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
985
Theoretical studies on the spin Hamiltonian parameters of Er3+ in ErxY1−xBa2Cu3O6
986
Theoretical studies on the stabilities and reactivities of Ta3N5 (1 0 0) surfaces
987
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
988
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
989
Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin
990
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
991
Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method
992
Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n
993
Theoretical studies on the structure of the endohedral CoGe10− cluster anion
994
Theoretical studies on the structures and isomerization of C3N+
995
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF
996
Theoretical studies on the thermodynamic stability and trimerization of BF2N3
997
Theoretical studies on the β-hydrogen elimination reactions of palladium and platinum alkoxide complexes containing bidentate ligands
998
Theoretical Studies on Thiamin-Substrate Adducts
999
Theoretical studies on titanium pentafulvene complexes
1000
Theoretical studies on transient pool boiling based on microlayer model
