<< مقالات لاتين >>
<< بر اساس عنوان >>
1
Theoretical predictions on the effective piezoelectric coefficients of 0–3 PZT/Polymer composites
2
Theoretical predictions vs. experimental measurements of the electrical conductivity of molten Li2CO3–K2CO3 modified by additives
3
Theoretical probing of inelastic spin-excitations in adatoms on surfaces
4
Theoretical problems in negotiating trade liberalization
5
Theoretical problems of scanning capacitance microscopy
6
Theoretical progress in many-body physics with ultracold dipolar gases
7
Theoretical progress in many-body physics with ultracold dipolar gases
8
Theoretical properties of offset bipolar electric field solitary structures in space plasmas Original Research Article
9
Theoretical proposal of planar silicon oligomer and silicon benzene
10
Theoretical proton affinities of α1 adrenoceptor ligands Original Research Article
11
Theoretical quantification of shape distortion in fuzzy Hough transform
12
Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes Original Research Article
13
Theoretical quest for the titanium-substituted hydrocarbons
14
Theoretical Raman intensity of the G and 2D bands of strained graphene Original Research Article
15
Theoretical rate constants for the reaction BF2 + NF = BF3 + N of importance in boron nitride chemistry
16
Theoretical Recombination Processes Incorporating Interference Effects
17
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
18
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
19
Theoretical reflections on the connection between environmental assessment methods and conflict
20
Theoretical reflective performance of a sandwiched two-layer grating polarizer
21
Theoretical regime equations for mobile gravel-bed rivers with stable banks
22
Theoretical relation between halo current-plasma energy displacement/deformation in EAST
23
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
24
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
25
Theoretical relations of boundary displacement derivatives and tractions at singular boundary point for 2D isotropic elastic problems
26
Theoretical relationship between stomatal resistance and surface temperatures in sparse vegetation
27
Theoretical relationship between vibration transmissibility and driving-point response functions of the human body
28
Theoretical relationships between rainfall intensity and kinetic energy variants associated with stormwater particle washoff
29
Theoretical representation of shear and pressure influence on the phase separation behavior of PVME/PS mixture
30
Theoretical research and practice on coal mine methane extraction and ground development design
31
Theoretical research of a silica gel–water adsorption chiller in a micro combined cooling, heating and power (CCHP) system
32
Theoretical research of carbon dioxide power cycle application in automobile industry to reduce vehicle’s fuel consumption
33
Theoretical research of critical heat flux in subcooled impingement boiling on the stagnation zone
34
Theoretical research on high sensitivity gas sensor due to slow light in slotted photonic crystal waveguide
35
Theoretical research on naturally curved and twisted beams under complicated loads
36
Theoretical research on two-phase flow instability in parallel channels Original Research Article
37
Theoretical research on working fluid selection for a high-temperature regenerative transcritical dual-loop engine organic Rankine cycle
38
Theoretical response of a simply supported beam with a strain rate dependant modulus to a moving load
39
Theoretical results for chemotactic response and drift of E. coli in a weak attractant gradient
40
Theoretical results of the dust acoustic waves in a magnetized dusty plasma with different dust particles
41
Theoretical results on fractionally integrated exponential generalized autoregressive conditional heteroskedastic processes
42
Theoretical Results on Sparse Representations of Multiple-Measurement Vectors
43
Theoretical results on the double positron decay of 106Cd
44
Theoretical Results on the Effects of Nonregular Spatial Patterns of Plants on Yield per Area
45
Theoretical results on the global GMRES method for solving generalized Sylvester matrix equations
46
Theoretical review of B-physics
47
Theoretical review of B-physics
48
Theoretical review of B-physics
49
Theoretical review of diffractive phenomena Original Research Article
50
Theoretical risk assessment of magnesium alloys as degradable biomedical implants
51
Theoretical screening of zeolites for membrane separation of propylene/propane mixtures
52
Theoretical search for half-metallic material: Y MnS3
53
Theoretical search for molecular aggregates with strong non-linear optical activity
54
Theoretical seismic models of Mars: the importance of the iron content of the mantle
55
THEORETICAL SEMI-EMPIRICAL AM1 STUDIES OF SCHIFF BASESY (psi)
56
Theoretical Semi-Empirical Calculation of Molecular Structure of Schiff Base Complexes Zn (II).
57
Theoretical settings of photovoltaic-hydro energy system for sustainable energy production
58
Theoretical Shear Strength of Concrete Columns Due to Transverse Steel
59
Theoretical short-circuit current density for different geometries and organizations of silicon nanowires in solar cells
60
Theoretical Shortcomings of Institutional Review Boards and Possible Solutions
61
Theoretical simulation and experimental verification of C/SiC joints with pins or bolts
62
Theoretical simulation for identical bands
63
Theoretical simulation of butane isomers adsorption on a Pt(1 0 0) surface
64
Theoretical simulation of electron density and temperature distribution at Indian equatorial and low latitude ionosphere Original Research Article
65
Theoretical simulation of explosive boiling
66
Theoretical simulation of geometrical imperfections influence on drilling operations at drivage of curvilinear bore-holes
67
Theoretical simulation of noncontact AFM images of Si 111/ 63=63-Ag surface based on Fourier expansion method
68
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
69
Theoretical simulation of small scale psychometric solar water desalination system in semi-arid region
70
Theoretical Simulation of Temperature Induced Increase of Quantum Yield of Minimum Chlorophyll Fluorescence ΦF(0)
71
Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin Original Research Article
72
Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2
73
Theoretical simulation of the ROA spectra of neutral cysteine and serine
74
Theoretical simulation of thermal behavior in transient heat loads testing of plasma-facing materials
75
Theoretical simulation of vacuum cooling of spherical foods
76
Theoretical simulations of optical confinement in dye-sensitized nanocrystalline solar cells
77
THEORETICAL SOLUTION AND FINITE ELEMENT SOLUTION FOR AN ORTHOTROPIC THICK CYLINDRICAL SHELL UNDER IMPACT LOAD
78
Theoretical solution for light transmission of a bended hollow light guide
79
Theoretical solution for the cool-down or warm-up process of a pipeline or a packed bed Original Research Article
80
Theoretical Solutions for Finite-Span Wings of Arbitrary Shapes Using Velocity Singularities
81
Theoretical solutions for internal bone remodeling of diaphyseal shafts using adaptive elasticity theory
82
Theoretical Solutions for Unsteady Flows Past Oscillating Flexible Airfoils Using Velocity Singularities
83
Theoretical spectra of PAHs in modeling astrophysical IR features Original Research Article
84
Theoretical spectra of space-vector-modulated waveforms
85
Theoretical spectroscopic characterization of the B2Σ+ state of SiP and of the X2Π–B2Σ+ and A2Σ+–B2Σ+ transitions
86
Theoretical spectroscopic data of the HO2+ ion Original Research Article
87
Theoretical Spectroscopic Study for Some Diatomic Molecules
88
Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0u+ - X0g+, A1u - X0g+ and B1u - X0g+ radiative transition intensities
89
Theoretical stability assessment of uranyl phosphates and apatites: Selection of amendments for in situ remediation of uranium
90
Theoretical state-of-the art in adsorbate motions and reactions induced by inelastic tunneling current with STM
91
Theoretical statistical solution and numerical simulation of heterogeneous brittle materials
92
Theoretical stellar ΔY/ΔO in the early Universe
93
Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces
94
Theoretical STM images of Cu atoms on a Si(1 1 1) surface
95
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
96
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
97
Theoretical storage capacity for solar air pretreatment liquid collector/regenerator
98
Theoretical strategy considerations for beach management
99
Theoretical strength and structural response of Cu crystal
100
Theoretical stress analysis of intersecting cylindrical shells subjected to external loads transmitted through branch pipes
101
Theoretical stress concentration factors for short flat bars with opposite U-shaped notches subjected to in-plane bending
102
Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE
103
Theoretical structural and experimental vibrational study of niobyl nitrate
104
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
105
Theoretical structural and vibrational properties of the artificial sweetener sucralose
106
Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
107
Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal
108
Theoretical structure-activity studies of adenosine A1 ligands: requirements for receptor affinity Original Research Article
109
Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno [3,2-b] furan compounds
110
Theoretical studies and spectroscopic investigations of ground and excited electronic states of thiophene oligomers Original Research Article
111
Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems II
112
Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis
113
Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN
114
Theoretical Studies for Trimethyl Phosphate Complexes with HNO3 and Water as a CO2-Soluble Extractant
115
Theoretical studies of , and clusters
116
Theoretical studies of [Si4NO]− clusters with ab initio MO and DFT methods
117
Theoretical Studies of 1-(4-Substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione Molecule
118
Theoretical Studies of 1, 2, 3-Triazole and Isoxazole-Linked Pyrazole Hybrids as Antibacterial Agents: An Approach of Docking and Density Functional Theory
119
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
120
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
121
Theoretical studies of 2-nitrobenzaldehyde and furan-2-carbaldehyde Schiff base of 2-amino pyridine
122
Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
123
Theoretical studies of a hybrid ejector CO2 compression cooling system for vehicles and preliminary experimental investigations of an ejector cycle
124
Theoretical studies of absorption spectra of SO2 isotopomers
125
Theoretical Studies of Anti-corrosion Properties of Triphenylimidazole Derivatives in Corrosion Inhibition of Carbon Steel in Acidic Media via DFT Approach
126
Theoretical studies of argon adsorption in MCM-41 mesoporous systems
127
Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (1 0 1) surface
128
THEORETICAL STUDIES OF ATOMIC-SCALE PROCESSES RELEVANT TO CRYSTAL GROWTH
129
Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
130
Theoretical studies of azapentalenes. Part 5: Bimanes
131
Theoretical studies of binding of mannose-binding protein to monosaccharides
132
Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters
133
Theoretical studies of boron(III) complexes for the new blue luminescent material
134
Theoretical studies of cation adsorption on hydroxylated α-A12O3 (corundum): electronic structure calculations
135
Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance
136
THEORETICAL STUDIES OF CHEMICAL DYNAMICS: Overview of Some Fundamental Mechanisms
137
Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M = Fe, Co, Ni, Cu, and Zn) complexes
138
Theoretical studies of chemisorption of NO2 molecules on SiC nanotube
139
Theoretical studies of CO2 adsorption mechanism on linkers of metal–organic frameworks
140
Theoretical studies of conjugate and substituent effects on the intramolecular proton transfer: an HF/CIS study
141
Theoretical studies of cooperativity effects in the ternary complexes of nitrous acid with ammonia and water
142
Theoretical Studies of Corrosion Inhibition Efficiency of Two New N-Phenyl-Ethylidene-5-Bromo Isatin Derivatives
143
Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
144
THEORETICAL STUDIES OF DIFFERENT TAUTOMERS OF ANTI CANCER DRUG: DICHLOROACETATE
145
Theoretical studies of dissociation pathways on the ground state potential energy surface for HXGeO (X=H, F, Cl, and Br) Original Research Article
146
Theoretical studies of dynamics for the reactions H + HBr (v = 0,1; j = 0) and D + DBr (v = 0,1; j = 0)
147
Theoretical studies of elastic properties of orthorhombic LiBH4
148
Theoretical studies of electronic absorption and emission spectra of Pt(saloph)
149
Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 × 1) surface
150
Theoretical studies of electronic structure and hole drift mobility of host hole transporting material 4,4′-N,N′-dicarbazol-biphenyl
151
Theoretical studies of electron-vibrational 4fN–4fN−15d spectra in LiYF4:RE3+ crystals
152
Theoretical studies of EPR spectra and defect structure for three Er3+ centers in thorium dioxide
153
Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?
154
Theoretical studies of ground and excited electronic states of complexes M(CO)4(phen) (M = Cr, Mo, W; phen = 1,10-phenanthroline)
155
Theoretical studies of implanted muons in organic magnets
156
Theoretical studies of implanted muons in organic magnets
157
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
158
Theoretical Studies of Interaction Melphalan Anticancer Drug with Functionalized Carbon Nanotube: Thermodynamics Studies
159
Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH
160
Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=32 and 2 spin sites
161
Theoretical studies of ionic conductivity of crosslinked chitosan membranes
162
Theoretical studies of iridium-mediated tautomerization of substituted pyridines
163
Theoretical studies of large amplitude alternating current voltammetry for a reversible surface-confined electron transfer process coupled to a pseudo first-order electrocatalytic process
164
Theoretical studies of local structure and high-pressure shifts of the spin–orbit levels of Co2+ in KZnF3
165
Theoretical studies of macroscopic erosion mechanisms of melt layers developed on plasma facing components
166
Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems
167
Theoretical studies of magnetization by ab initio path integral method
168
Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide
169
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
170
Theoretical studies of molecular structure of natural products: Acromelic acid A and B
171
Theoretical studies of Na(H2O)19–21+ and K(H2O)19–21+ clusters: explaining the absence of magic peak for Na(H2O)20+
172
Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics
173
Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters
174
Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands
175
Theoretical studies of Nile Red by ab initio and semiempirical methods
176
Theoretical studies of nonradiative 4f–4f multiphonon transitions in dielectric crystals containing rare earth ions
177
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]
178
Theoretical studies of organometallic conjugated systems: Prussian blue analogs
179
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2
180
Theoretical studies of positron annihilation in YN and ScN
181
Theoretical studies of processes involving implanted muons
182
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
183
Theoretical studies of regioselectivity of Ni- and Rh-catalyzed C–C bond forming reactions with unsymmetrical alkynes
184
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
185
Theoretical studies of scattering-angle resolved product rotational alignment for the reaction of Cl with vibrationally excited methane
186
Theoretical studies of self-organized criticality
187
Theoretical studies of sequence effects on the conformational properties of a fragment of the prion protein: implications for scrapie formation Original Research Article
188
Theoretical studies of silicon carbide surfaces
189
Theoretical studies of Sm/Si(1 1 1)–n × 1 (n = 5, 7) and Sm/Si(1 1 1)–(8 × 2) structures
190
Theoretical studies of solid–solid interfaces
191
Theoretical studies of spectra properties of cyclometalated platinumII complexes with 8-hydroxyquinolines and quinolino-8-thiol ligand
192
Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives
193
Theoretical studies of spin Hamiltonian parameters for the tetragonally elongated Cu2 + centers in ARbB4O7 (A = Li, Na, K) glasses
194
Theoretical studies of spin-polarized DLEED rotation curves: disordered CO overlayer on Pt(111)
195
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)
196
Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters
197
Theoretical studies of substoichiometric CuI
198
Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters
199
Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions
200
Theoretical Studies of the Complex [(BPMEN)Fe(II)(NCCH3)2]2+, Precursor of Non-Heme Iron Catalysts for Olefin Epoxidation and Cis-Dihydroxylation
201
Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide) Original Research Article
202
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
203
Theoretical studies of the decyclization /cyclization of the C6H5 radical
204
Theoretical studies of the defect structures and the spin Hamiltonian parameters for the Pd+ and Pd3+ centers in NH4Cl
205
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
206
Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes
207
Theoretical studies of the electronic properties of poly(azovinylene)
208
Theoretical studies of the electronic spectrum of SiC+
209
Theoretical studies of the electronic spectrum of SnSe
210
Theoretical studies of the electronic structures and linear, nonlinear optics of K3−xLi2+xNb5O15 with x = 0 and x = 1
211
Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene
212
Theoretical studies of the formation of quaternary ammonium mesylates
213
Theoretical studies of the formation of quaternary pyridinium mesylates
214
Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method
215
Theoretical studies of the infrared and Raman spectra of cubane
216
Theoretical studies of the interaction of butadiene with Rh and Rh2
217
Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes and their cations
218
Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase
219
Theoretical studies of the magnetism of the first-row adatom on the ZnO nanotube
220
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M=Al, Ga) systems
221
Theoretical studies of the optical and EPR spectra for V3+ in Y2O3 crystal
222
Theoretical studies of the optical spectra and EPR parameters for VO2+ ions in Zn(antipyrine)2(NO3)2
223
Theoretical studies of the oxidative addition of PhBr to Pd(PX3)2 and Pd(X2PCH2CH2PX2) (X = Me, H, Cl)
224
Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase
225
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
226
Theoretical studies of the reduction of ethylene carbonate
227
Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes
228
Theoretical studies of the ring opening metathesis reaction of 3,3-dimethyl cyclopropene with molybdenum catalyst
229
Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte
230
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
231
Theoretical studies of the spectra and two-photon absorption cross sections for porphyrin and carbaporphyrins
232
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)
233
Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses
234
Theoretical studies of the structure and function of MAO (methylaluminoxane)
235
Theoretical studies of the structure and stability of (Ag(C6H6)n+ (n = 1 and 2)
236
Theoretical studies of the structure of C2H2 adsorbed on Si(0 0 1)
237
Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices
238
Theoretical studies of the three-body recombination of the muonic helium ion (Heμ−)+ in gaseous helium
239
Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
240
Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies
241
Theoretical studies of ZEKE spectroscopy and dynamics of high Rydberg states
242
Theoretical studies on acetylene cyclotrimerization into benzene catalyzed by CpIr fragment
243
Theoretical studies on aminoborane oligomers
244
Theoretical studies on an unusual [Ag]+⋯[Au]−⋯[Au]−⋯[Ag]+ metallophilic pattern: Dispersive forces vs. classical coulomb forces
245
Theoretical studies on anisotropic electrical conductivity of trans-polyacetylene doped with n-type dopants
246
Theoretical studies on anisotropy of the first hyperpolarizabilities in one- and two-dimensional charge transfer molecules: Role of frequency dispersion
247
Theoretical studies on anomalous phases in model plane systems of libeh3
248
Theoretical studies on atmospheric reactions of CH2FO2 with HO2 and HO2⋅H2O complex
249
Theoretical studies on aurophilicity and excited-state properties in binuclear gold (I) trithiocarbonate and related complexes
250
Theoretical studies on band structure and optical properties of 3C–SiC by FPLAPW
251
Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation
252
Theoretical studies on carbon tubules
253
Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives
254
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
255
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
256
Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters
257
Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
258
Theoretical studies on di- and tetra-nuclear Ni pivalate complexes
259
Theoretical studies on DNA-binding, DNA-photocleavage and spectral properties of Co(III) complexes [Co(phen)2(L)]3+ (L = pip, hpip, hnaip)
260
Theoretical studies on doubly and triply linked polymers of Ge9 clusters
261
Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals
262
Theoretical studies on electron delocalisation in selenourea
263
Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands
264
Theoretical studies on electronic states of Rh-C60
265
Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt(CΛN)2 complexes
266
Theoretical studies on energetics and mechanisms of the decomposition of CF3OH
267
Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and α,β-unsaturated imine cation
268
Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis
269
Theoretical studies on ground and excited states of the BrO4 radical
270
Theoretical studies on how excited state hydrogen and coordination bonds affect luminescent properties of Metal Organic Framework Cu4(L)4•2EtOH
271
Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)
272
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
273
Theoretical studies on hydrogen-bonding interactions in hard segments of shape memory polyurethane-III: Isophorone diisocyanate
274
Theoretical studies on hyperpolarizabilities of nitroxide species. I
275
Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ
276
Theoretical studies on intramolecular methyl transfer in the 2-methoxy-pyridine derivative radical cations
277
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
278
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
279
Theoretical studies on magnetic atom imaging by use of photoelectron diffraction
280
Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains
281
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
282
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical
283
Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article
284
Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex,
285
Theoretical studies on microbuckling mode of elastic memory composites
286
Theoretical studies on mixed-gas adsorption equlibria and accompanying enthalpic effects by using rectangular adsorption energy distribution function
287
Theoretical studies on multifunctional catalysts with integrated adsorption sites
288
Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems
289
Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
290
Theoretical studies on one- and two-photon absorption properties of rubrene and its derivatives
291
Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article
292
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
293
Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules
294
Theoretical Studies on Phonon Spectra of High Temperature Tl-Ba-Ca-Cu-O Superconductors
295
Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT
296
Theoretical studies on photolysis and pyrolysis of isocyanic acid
297
Theoretical studies on photophysical properties of fullerene and its two derivatives (C60, C60COOCH2, C60COOHCH3)
298
Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds
299
Theoretical studies on possible sulfur oxides with +2 oxidation states in aqueous solution
300
Theoretical studies on pyrolysis mechanism of O-acetyl-xylopyranose
301
Theoretical studies on pyrolysis mechanism of xylopyranose
302
Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene
303
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
304
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
305
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
306
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
307
Theoretical studies on size-dependent properties of GanAsn clusters
308
Theoretical studies on S–N interactions in sulfonamides
309
Theoretical studies on solid heterogenous targets thickness in muon catalyzed fusion using transport theory and its comparison with available experimental values
310
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
311
Theoretical Studies on Stabilities and Spectroscopy of C80CH2
312
Theoretical studies on structure, energetic and intramolecular proton transfer of alkannin
313
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
314
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
315
Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
316
Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands
317
Theoretical studies on structures and stabilities of C2-C52X2 (X = H, F, and Cl) isomers
318
Theoretical studies on tetrahedral oxoanions MO4 n− (n=2, 3, 4; M=Cr, Mo, W)
319
Theoretical studies on the absorption spectra of heteroleptic ruthenium polypyridyl dyes for nanocrystalline TiO2 solar cells: Revisited with transition-component analysis
320
Theoretical studies on the adsorption and decomposition of H2O on Pd(1 1 1) surface
321
Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces
322
Theoretical studies on the anionic association of phenol and its derivatives in acetonitrile
323
Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing
324
Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation
325
Theoretical studies on the charge-induced failure of single-walled carbon nanotubes Original Research Article
326
Theoretical studies on the chloride ALE process
327
Theoretical studies on the cluster structure in the supercritical area
328
Theoretical studies on the conformations of selenamides
329
Theoretical studies on the defect structure for Mn2+ in KTaO3
330
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
331
Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate
332
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
333
Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles
334
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
335
Theoretical studies on the efficiency of air conditioner based on permeable thermoelectric converter
336
Theoretical studies on the electronic and optical properties of two thiophene–fluorene based π-conjugated copolymers
337
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Original Research Article
338
Theoretical studies on the electronic spectrum of linear C6 Original Research Article
339
Theoretical studies on the electronic states of BrOOCl
340
Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes
341
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
342
Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups
343
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
344
Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water
345
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
346
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
347
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
348
Theoretical studies on the ground states in image (M = Fe, Ru, Os) and excited states in image using density functional theory
349
Theoretical studies on the H2O··CIF complex
350
Theoretical studies on the high pressure phases of Lanthanum monochalcogenides Original Research Article
351
Theoretical studies on the imine germylenoid HNdouble bond; length as m-dashGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
352
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
353
Theoretical studies on the intra- and intermolecular C–H activation by T-shaped pincer complexes
354
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
355
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
356
Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical
357
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
358
Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
359
Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method
360
Theoretical studies on the molecular dependence of the bond dissociation after the core excitations. CH3OCO(CH2)nCN, n=0, 1, 2
361
Theoretical studies on the morphological and electrical properties of blended PES/SPEEK nanofiltration membranes using different sulfonation degree of SPEEK
362
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
363
Theoretical studies on the nature of bonding in σ-hole complexes
364
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
365
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability
366
Theoretical studies on the nonlinear optical susceptibilities of 3-methoxy-4-hydroxy-benzaldehyde crystal
367
Theoretical studies on the O(3P) + H2 → OH + H reaction
368
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
369
Theoretical studies on the optical absorption in MEH-DSB oligomer
370
Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density
371
Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
372
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
373
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
374
Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide Original Research Article
375
Theoretical studies on the protonation behavior of tropone and its metal complexes
376
Theoretical studies on the pyrolysis of thiocarbonates
377
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
378
Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3
379
Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2
380
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases Original Research Article
381
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
382
Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)
383
Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
384
Theoretical studies on the reactions of thymine with six methylating agents
385
Theoretical studies on the reactions X + CHBrF2 (X = F, Br)
386
Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+
387
Theoretical studies on the regulation of anaerobic glycolysis and its influence on oxidative phosphorylation in skeletal muscle Original Research Article
388
Theoretical studies on the ring-opening metathesis reaction of norbornadiene with molybdenum alkylidenes
389
Theoretical studies on the role of bridging group of CGC type ligands for the Ziegler–Natta catalysis
390
Theoretical studies on the shape dependence of three-photon absorption in semiconductor nanocrystals
391
Theoretical studies on the S–N interactions in sulfoximine
392
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
393
Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
394
Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
395
Theoretical studies on the spin Hamiltonian parameters of Er3+ in ErxY1−xBa2Cu3O6
396
Theoretical studies on the stabilities and reactivities of Ta3N5 (1 0 0) surfaces
397
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
398
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
399
Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin
400
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
401
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
402
Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n
403
Theoretical studies on the structure of the endohedral CoGe10− cluster anion
404
Theoretical studies on the structures and isomerization of C3N+
405
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF
406
Theoretical studies on the thermodynamic stability and trimerization of BF2N3
407
Theoretical studies on the β-hydrogen elimination reactions of palladium and platinum alkoxide complexes containing bidentate ligands
408
Theoretical Studies on Thiamin-Substrate Adducts
409
Theoretical studies on titanium pentafulvene complexes
410
Theoretical studies on transient pool boiling based on microlayer model
411
Theoretical studies on tunneling ionizations of ethylene and benzene in high-power lasers
412
Theoretical studies on two-photon absorption properties of newly synthesized triaryl boron-based A-π-A and triaryl nitrogen-based D-π-D quadrupolar compounds
413
Theoretical study and design of a low-grade heat-driven pilot ejector refrigeration machine operating with butane and isobutane and intended for cooling of gas transported in a gas-main pipeline
414
Theoretical Study and Implementation of a Fast Transient Response Hybrid Power Supply
415
Theoretical study and performance evaluation of hydrogen production by 200 W solid oxide electrolyzer stack
416
Theoretical study and practical application of the capillary film solar distiller
417
Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction
418
Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins
419
Theoretical study around the C=C bond in a stable phosphorus ylide derived from hexamethylphosphorous triamide
420
Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structures
421
Theoretical study for absorption spectra of oxyluciferin in aqueous solutions
422
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
423
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
424
Theoretical study for high-energy-density compounds from cyclophosphazene III. A quantum chemistry study: High nitrogen-contented energetic compound of 1,1,3,3,5,5,7,7-octaazido-cyclo-tetraphosphazene: N4P4(N3)8
425
Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
426
Theoretical study for photoinduced phase transition in superstructures
427
Theoretical study for regulatory property of scaffold protein on MAPK cascade: A qualitative modeling Original Research Article
428
THEORETICAL STUDY FOR THE ADSORPTION OF LINEAR PROPADECYL BENZENE SULFONATE (LAS) ON BENTONITE WHICH MODIFIED BY THREE SURFACE ACTIVE MATERIALS
429
Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics Original Research Article
430
Theoretical study in donor–acceptor carbon nanohorn-based hybrids
431
Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
432
Theoretical study of (CO)n chemisorption on Pt and Pt3: structural, electronic and vibrational properties
433
Theoretical study of (FH2X)n·Y (X = P and As, n = 1–4, Y = F−, Cl−, Br−, I−, NO3− and SO42−): The possibility of anion recognition based on pnicogen bonding
434
Theoretical study of (XYO· · ·H· · ·OXY)þ (X, Y ¼ H, F, Cl) systems. From the asymmetrical to the symmetrical (O· · ·H· · ·O)þ hydrogen bonds
435
Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes
436
Theoretical study of [n]ivyanes, n = 2–8
437
Theoretical study of [XN6]2− (X = O, S, Se, Te) systems
438
Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces
439
Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with NanoCuSO4
440
Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT
441
Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers
442
Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors
443
Theoretical study of 5-aminolevulinic acid (5ALA) and some pharmaceutically important derivatives
444
Theoretical study of a Bénard–Marangoni problem
445
Theoretical study of a diluted Ising ferromagnet
446
Theoretical study of a finite difference scheme applied to steady-state Navier-Stokes-like equations Original Research Article
447
Theoretical study of a GaN-AlGaN high electron mobility transistor including a nonlinear polarization model
448
Theoretical study of a hybrid type dumbbell-like fullerene dimer C60CC70
449
Theoretical study of a molecular junction with asymmetric current/voltage characteristics
450
Theoretical study of a new thermodynamic power cycle for thermal water pumping application and its prospects when coupled to a solar pond
451
Theoretical study of a non-adiabatic dissociative electron transfer reaction
452
Theoretical study of a novel refrigeration compressor – Part I: Design of the revolving vane (RV) compressor and its frictional losses
453
Theoretical study of a novel refrigeration compressor – Part II: Performance of a rotating discharge valve in the revolving vane (RV) compressor
454
Theoretical study of a novel refrigeration compressor- Part III: Leakage loss of the revolving vane (RV) compressor and a comparison with that of the rolling piston type
455
Theoretical study of a novel solar trigeneration system based on metal hydrides
456
Theoretical study of absorption and emission spectra of the monomer of PFBT
457
Theoretical study of acetylene adsorption on armchair nanotubes
458
Theoretical study of activation CC double bond of C2H4 by in gas phase
459
Theoretical study of activation CO bond of CH3OCH3 by Ti+ in the gas phase
460
Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
461
Theoretical study of addition reactions of carbene, silylene, and germylene to carbon nanotubes
462
Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) (1×1) defect surface
463
Theoretical study of adsorption of C1–C3 alkoxides on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes Original Research Article
464
Theoretical study of adsorption of gallium and gallium nitrides on Si(1 1 1)
465
Theoretical study of adsorption of SO2 on Ni(1 1 1) and Cu(1 1 1) surfaces
466
Theoretical study of adsorption of tabun on calcium oxide clusters
467
Theoretical study of adsorption on activated carbon from a supercritical fluid by the SLD–ESD approach
468
Theoretical study of adsorptive parametric pumping and temperature swing chromatography with flow reversal
469
Theoretical study of AlC3: linear or cyclic ground state?
470
Theoretical study of all-optical RZ to NRZ format conversion based on cascaded nanoporous silicon waveguides
471
Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
472
Theoretical study of amino acid precursor formation in the interstellar medium. 1. Reaction of methylenimine with hydrogen cyanide Original Research Article
473
Theoretical study of amino acid precursor formation in the interstellar medium. 2. Reaction of methylenimine with CN radical Original Research Article
474
Theoretical study of ammonia oxidation on platinum clusters – Adsorption of ammonia and water fragments
475
Theoretical study of an amorphous chalcogenide surface
476
Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives
477
Theoretical study of anthracycline antibiotic analogues—III. Conformational analysis on different 2,6-dideoxy-2-halo-α-l-hexopyranoses by molecular mechanics and semiempirical methods Original Research Article
478
Theoretical study of anticancer drug cis-dichloro(pyridin-2-ylcarboxaldimine)-palladium(II) compounds containing bulky fluorinated aryl groups binding to purine bases: The activity of three isomers
479
Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution
480
Theoretical study of application of multiple scattering of light to a dye-sensitized nanocrystalline photoelectrichemical cell
481
Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3·nH2O (n=1–3)
482
Theoretical study of Ar–MCO (M = Pd, Pt)
483
Theoretical study of aromaticity in inorganic tetramer clusters
484
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
485
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
486
Theoretical study of bending and symmetric stretching vibrational levels of the lowest five quintet and two triplet states of FeH2
487
Theoretical study of benzene ring embedded in P-type surface in 2d network using some new degree based topological indices via M-polynomial
488
Theoretical study of beryllium structures analogous to crown ethers
489
Theoretical Study of Bonds length, Energetic and Vibration Frequencies for Construction Units of (6,0) ZigZag SWCNTs
490
Theoretical study of borazine and its derivatives
491
Theoretical study of breaking and slipping processes for HMX/graphite interface
492
Theoretical study of C1Π–X1Σ+ transition of InCl
493
Theoretical study of C20 fullerene dimerization: a facile [2+2] cycloaddition
494
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+
495
Theoretical study of carotene as a molecular wire
496
Theoretical study of cation–π interactions of the metal complex cation, [Co(NH3)6]3+, with ethylene and acetylene Original Research Article
497
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
498
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
499
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
500
Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
501
Theoretical study of charge transportation in dye-sensitized nanocrystalline TiO2 electrodes
502
Theoretical study of charge trapping levels in silicon nitride using the LDA-1/2 self-energy correction scheme for excited states
503
Theoretical study of chemi- and physisorption processes of H2 molecules on a (1 0 0) surface of silver
504
Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry?
505
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
506
Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect
507
Theoretical study of chemosensors for fluoride anion and optical properties of the derivatives of organosilicon 1,8-naphthalimide
508
Theoretical study of cisplatin adsorption on silica
509
Theoretical study of classical acetylcholinesterase inhibitors
510
Theoretical study of ClH2− electron detachment spectroscopy revisited
511
Theoretical study of CO adsorption and oxidation on Au3–5 clusters supported on silico-aluminophospates
512
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
513
Theoretical study of CO adsorption on the illuminated TiO2 (0 0 1) surface
514
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
515
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
516
Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n = 1–9)
517
Theoretical study of CO and Pb adsorption on the Ni(1 1 1) and Ni3Al(1 1 1) surfaces
518
Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts
519
Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms
520
Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution
521
THEORETICAL STUDY OF CONCERTED DIELS-ALDER REACTIONS BETWEEN DIMETHYL 1,2,4,5-TETRAZINE-3,6-DICARBOXYLATE AND DIENOPHILES
522
Theoretical study of conductance in stretched monatomic nanowires
523
Theoretical study of conformation and dynamic behaviour of [3.3]orthocyclophane and heterocyclic analogues
524
Theoretical study of conformational aspects, excited states and directional energy transfer: The Terphenylene, Diphenylhexatriene and Quinquethiophene triad included in PHTP nanochannels
525
Theoretical study of conformational effect on electronic structure and charge transfer in silabiphenyl system
526
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
527
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
528
Theoretical study of conjugate heat transfer effects on temperature profiles in parallel flow with embedded heat sources
529
Theoretical study of conjugated polyelectrolyte electron injection layers: Effects of counterions, charged groups and charge reversal
530
Theoretical Study of Convective Heat Transfer in Ternary Nanofluid Flowing past a Stretching Sheet
531
Theoretical study of convergent ultrasound hyperthermia for treating bone tumors
532
Theoretical study of coumarin derivatives as chemosensors for fluoride anion
533
Theoretical study of Cs adsorption on GaN(0 0 0 1) surface
534
Theoretical study of CuxAg1−xI alloys Original Research Article
535
Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactions
536
Theoretical study of cyclic radicals NOx (x = 2–6) Original Research Article
537
Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
538
Theoretical study of cytosine–Mg complex
539
Theoretical study of dangling-bond wires on the H-terminated Si surface
540
Theoretical study of decomposition pathways for HArF and HKrF
541
Theoretical study of defect structures in pure and titanium-doped alumina
542
Theoretical study of defects of BN nanotubes: A molecular-mechanics study
543
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
544
Theoretical study of DI diesel engine performance and pollutant emissions using comparable air-side and fuel-side oxygen addition
545
Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals
546
Theoretical study of dielectrically coated metallic nanowires
547
Theoretical Study of Diels-Alder Reaction: Role of Substituent in Regioselectivity and Aromaticity
548
Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds
549
Theoretical study of diffusional release of a dispersed solute from a hollow cylindrical polymeric matrix
550
Theoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactions
551
Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+–pyridine complex in the low-lying states
552
Theoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT
553
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
554
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
555
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
556
Theoretical study of dynamic triplet–triplet annihilation in sexithiophene crystal
557
Theoretical study of dynamics of arterial wall remodeling in response to changes in blood pressure
558
Theoretical Study of effect ligands on Molecular Orbital Properties of Cu complexes of industrial dyes formazan
559
Theoretical study of effect of working fluid on the performance of 77–100 K adsorption cryocooler
560
Theoretical Study of Effective Parameters in the Friction Reduction by Ultrasonic Vibrations in Solid Surfaces
561
Theoretical study of elastic and thermodynamic properties of η-Ta2N3
562
Theoretical study of electric conductance of atomic contact with the Friedel sum rule
563
Theoretical study of electric conductance through nanostructures in terms of the phase-shift
564
Theoretical study of electric current in DNA base molecules trapped between nanogap electrodes
565
Theoretical study of electron mobility for silicon–carbon alloys
566
Theoretical study of electron transfer reactions in molecular clusters
567
Theoretical study of electronic and mechanical properties of GeC nanowires
568
Theoretical study of electronic density of states for carbon nanotubules
569
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT
570
Theoretical Study of Electronic properties for Semiconductor/Dye Sensitized Solar Cell System
571
Theoretical Study of Electronic Properties of the Semi-Conductors AlN and GaN With the Empirical Pseudopotential Method EPM
572
Theoretical study of electronic states and visible photoluminescence from silicon nanostructures
573
Theoretical study of electronic structure and third-order optical properties of beryllium–hydrocarbon complexes
574
Theoretical study of electronic structures and magnetic properties in iron clusters (n ⩽ 8)
575
Theoretical study of electronic structures and optoelectronic properties of blue emitting heteroleptic Iridium(III) complexes containing 1,1-dithiolates
576
Theoretical study of electronic structures and opto-electronic properties of iridium(III) complexes containing benzoxazole derivatives and different ancillary β-diketonate ligands
577
Theoretical study of electronic, magnetic and structural properties of Mo and W based group V (N, P, As, Sb and Bi) compounds
578
Theoretical study of EPR spectra and local structure for (NiO6)10− cluster in LiNbO3:Ni2+ and Al2O3:Ni2+ systems Original Research Article
579
Theoretical study of evaporation heat transfer in horizontal microfin tubes: stratified flow model
580
Theoretical study of exchange coupling constants in an Fe19 complex Original Research Article
581
Theoretical study of F−–(H2)n and Cl−–(H2)n (n = 1–8) anion complexes
582
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
583
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
584
Theoretical study of field emission currents from W(001) surface
585
Theoretical Study of First Singlet Excited State of ParaSubstituted Platinabenzene Complexes
586
Theoretical study of flashing and water hammer in a supercritical water cycle during pressure drop Original Research Article
587
Theoretical study of flow ripple for an aviation axial-piston pump with damping holes in the valve plate
588
Theoretical study of fluorescence of self-assembling helical supramolecular aggregates
589
Theoretical study of fluorescence resonant energy transfer dynamics in individual semiconductor nanocrystal–DNA–dye conjugates
590
Theoretical study of formation of pores in elastic solids: particulate composites, rubber toughened polymers, crazin
591
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
592
Theoretical study of F-type color center in rutile TiO2
593
Theoretical study of functionalized single-walled carbon nanotube (5, 5) with Mitoxantrone drug
594
Theoretical study of GaInNAs-GaAs-based semiconductor optical amplifiers
595
Theoretical study of gas-phase acidity, pKa, lipophilicity, and solubility of some biologically active sulfonamides Original Research Article
596
Theoretical study of Ge5H5+ isomers
597
Theoretical study of geometric and electronic structures, and anion PES of the (n = 5–11; m = 1–3) clusters
598
Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs
599
Theoretical study of geometrical effect on the deoxygenation of epoxide by singlet carbenes
600
Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters
601
Theoretical Study of Global Solar Radiation on Horizontal Area for Determination of Direct and Diffuse Solar Radiation
602
Theoretical study of ground state and high-pressure phase of platinum carbide Original Research Article
603
Theoretical study of group 6 metallacyclic complexes with planar tetracoordinate carbon
604
Theoretical study of H2 dissociation on a ZrO2 cluster
605
Theoretical study of H2 permeation through supported Pd-based membranes Original Research Article
606
Theoretical study of H2O dissociation and CO oxidation on Pt2Mo(111)
607
Theoretical study of helium insertion and diffusion in 3C-SiC
608
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization
609
Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters
610
Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?
611
Theoretical study of hydrogen adsorption on Co clusters
612
Theoretical study of hydrogen adsorption on graphitic materials
613
Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters
614
Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster
615
Theoretical study of hydrogen adsorption on the GaN(0 0 0 1) surface
616
Theoretical study of hydrogen and halogen bond interactions of methylphosphines with hypohalous acids
617
Theoretical study of hydrogen bonded complexes of dimethyl disulfide or dimethyl peroxide with nitric acid
618
Theoretical study of hydrogen dissociation on dialuminum oxide clusters and aluminum–silicon–oxygen clusters, as models of extraframework aluminum species and zeolite lattice Original Research Article
619
Theoretical study of hydrogen flow in porous medium of local Sweileh Sand
620
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
621
Theoretical study of hydrogenated 3C–SiC(0 0 1)-(2 × 1) surface
622
Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces
623
Theoretical study of hydrogenolysis termination processes in ethylene polymerization
624
Theoretical Study of Hydrolysis Mechanism of Khellin
625
Theoretical study of hydrolysis reactions of tetravalent thorium ion
626
Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs
627
Theoretical study of hypericin
628
Theoretical study of hyperpolarizabilities of aminobenzodifuranone
629
Theoretical study of III–V yttrium compounds
630
Theoretical study of incomplete sampling of the first dimension in comprehensive two-dimensional chromatography
631
Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion–guanine tetrad
632
Theoretical Study of Indirect Heating Temperature Swing Adsorption in an Adsorbent Coated Finned Tube Heat Exchanger
633
Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
634
Theoretical study of injection, transport, absorption and phosphorescence properties of a series of heteroleptic iridium(III) complexes in OLEDs
635
THEORETICAL STUDY OF INTEGRATED CROWN ETHERS and THEIR COMPLEXES WITH SOME TRANSITION and LANTHANIDE IONS
636
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(1 1 1) surface
637
Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.
638
Theoretical study of interaction of amide molecules with kaolinite
639
Theoretical study of interaction of formamide with kaolinite
640
Theoretical study of interactions among surface defects by He scattering technique: the reason for the failure of the cross section geometric overlap hypothesis Original Research Article
641
Theoretical study of interactions between the Si(1 1 1) surface and metal atoms
642
Theoretical Study of Intermediates in the Urate Oxidase Reaction
643
Theoretical study of intermolecular interactions in nanoporous networks on boron doped silicon surface
644
Theoretical study of intermolecular magnetic interaction of chromium(V)–nitrido complex self-assembly with tetradentate Schiff base ligand
645
Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
646
Theoretical study of intermolecular spin alignments through hydrogen bonding of the carboxy group
647
Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ Original Research Article
648
Theoretical study of intracellular stress fiber orientation under cyclic deformation
649
Theoretical study of intramolecular charge transfer in π-conjugated oligomers
650
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
651
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
652
Theoretical study of isomeric branching in the isoprene–OH reaction: implications to final product yields in isoprene oxidation
653
Theoretical study of isomeric structures and low-lying electronic states of the vinyl radical C2H3 Original Research Article
654
Theoretical study of lattice stability and selective doping effects of V4+ and Tb4+ in the ZrGeO4 lattice
655
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
656
Theoretical study of local crystal structure in KZnF3:Fe3+ system Original Research Article
657
Theoretical study of local lattice structure of Fe3+–V cd and Fe3+–Li+ systems in RbCdF3 and CsCdF3 crystals
658
Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals
659
Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series Original Research Article
660
Theoretical study of lower electronic excitation spectra of [(Re6S8)Cl6]3−
661
Theoretical study of low-index surfaces of trigonal B2O3
662
Theoretical study of low-lying electronic states of BP molecule
663
Theoretical study of low-lying electronic states of CuO and CuO−
664
Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential
665
Theoretical study of low-lying excited states of HSX (X = F, Cl, Br, I)
666
Theoretical Study of M2X4 (M=C, X=H, F and Cl) Structures by using HOMO, LUMO, NBO and NMR analysis
667
Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds
668
Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures
669
Theoretical study of magnetic properties and hyperfine interactions in σ-FeV alloys
670
Theoretical Study of Magnetic Susceptibility and Optical Activity of Small Molecules Containing one Chiral Center
671
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
672
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
673
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
674
Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere
675
Theoretical study of mechanisms responsible for emission of highly excited metal atoms
676
Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage
677
Theoretical study of mesoscopic stochastic mechanism and effects of finite size on cell cycle of fission yeast
678
Theoretical study of metal–insulator transition in rhombohedral vanadium sesquioxide Original Research Article
679
Theoretical study of methane adsorption on perfect and defective Ni(1 1 1) surfaces
680
Theoretical study of methane reforming on molybdenum carbide Original Research Article
681
Theoretical study of micro- and macroscopic processes developing in solid fuels during combustion
682
Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n (n=1–4)
683
THEORETICAL STUDY OF MICROWAVE TRANSISTOR AMPLIFIER DESIGN IN THE CONJUGATELY CHARACTERISTIC-IMPEDANCE TRANSMISSION LINE (CCITL) SYSTEM USING A BILINEAR TRANSFORMATION APPROACH
684
Theoretical study of misfit dislocation in interface dynamics
685
Theoretical Study of Mixed MLaX4 (M = Na, K, Cs; X = F, Cl, Br, I) Rare Earth/Alkali Metal Halide Complexes
686
Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions
687
Theoretical study of molecular dynamics in model base pairs
688
Theoretical study of molecular interactions of phosphorus ylide with hypohalous acids HOF, HOCl and HOBr
689
Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process
690
Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
691
Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials
692
Theoretical study of moving force identification on continuous bridges
693
Theoretical study of multicomponent continuous countercurrent chromatography based on connected 4-zone units
694
Theoretical study of multicomponent soil vapor extraction: propagation of evaporation–condensation fronts
695
Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method Original Research Article
696
Theoretical study of multi-stage flash distillation using solar energy
697
Theoretical study of N2O adsorption on clean and partially oxidized Si(1 0 0)-(2 × 1) small clusters
698
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
699
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
700
Theoretical study of nanotube growth in terms of frontier density distribution
701
Theoretical study of negative thermal expansion mechanism of ZnF2
702
Theoretical study of neutrino scattering off the stable even Mo isotopes at low and intermediate energies
703
Theoretical Study of New Derivative of Cefotaxime-Amic Acid as a Corrosion Inhibitor
704
Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)
705
Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface Review Article
706
Theoretical study of NMR relaxation due to rattling phonons Original Research Article
707
Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters
708
Theoretical Study of NO2 Adsorption on a Transition-Metal Zeolite Model
709
Theoretical study of nonadiabatic transitions in the photodissociation of Cl2 and Br2
710
Theoretical study of nonlinear magnetoelectric response in laminated magnetoelectric composites
711
Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes
712
Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10)
713
Theoretical study of OH addition reaction to toluene
714
Theoretical study of OH addition to α-pinene and β-pinene
715
Theoretical Study of OH Adsorption on PdxCu3-x (x = 0-3) Nano Clusters
716
Theoretical study of optical absorption in cadmium sulphoselenide doped silicate glass
717
Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
718
Theoretical study of optical characteristics of multilayer coatings ZnO/CdS/CdTe using first-principles calculations
719
Theoretical Study of Optical Field Distribution of TeO2 Modulator Diffraction
720
Theoretical study of optoelectronic properties of GaAs1−xBix alloys using valence band anticrossing model
721
Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors
722
Theoretical study of oscillatory phenomena in a horizontal closed-loop pulsating heat pipe with asymmetrical arrayed minichannel
723
Theoretical study of oxidation–reduction reaction of Fe2O3 supported on MgO during chemical looping combustion
724
Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces
725
Theoretical study of oxygen adsorption on boron-doped graphite
726
Theoretical study of PbO and the PbO anion
727
Theoretical study of perfluorinated oligothiophenes: electronic and structural properties
728
Theoretical study of phase diagram of electron-doped cuprates
729
Theoretical study of phase separation in Cd1−xZnxO alloys
730
Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype
731
Theoretical study of phenylene ethynylene macromolecules
732
Theoretical study of photoabsorption cross-section of water cluster anions: the size and isomer dependences
733
Theoretical study of photoinduced ring-isomerization in the 1,2,4-oxadiazole series
734
Theoretical study of phototoxic reactions of psoralens
735
Theoretical study of phthalocyanine–fullerene complex for a high efficiency photovoltaic device using ab initio electronic structure calculation
736
Theoretical study of pion damage in A3B5 compounds
737
Theoretical study of pion damage in A3B5 compounds
738
Theoretical study of point defects in crystalline zircon
739
Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
740
Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
741
Theoretical study of polymer brushes by a new numerical mean field theory
742
Theoretical study of polymeric metal clad optical waveguide polarizer
743
Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure
744
Theoretical study of preparative chromatography using closed-loop recycling with an initial gradient
745
Theoretical study of processes of multiple excitation/ionization in 2σ-photoabsorption of the CO molecule
746
Theoretical study of propene adsorbed on sulphated Pt(1 1 1)
747
Theoretical study of propene metathesis proceeding on monomeric Mo centers of molybdena–alumina catalysts
748
Theoretical study of proton transfer reactions of halosulfonic acids with ammonia in hydrated clusters
749
Theoretical study of protonation effects in polyaniline oligomers
750
Theoretical study of protonation of the B12H122− anion and subsequent hydrogen loss from the B12H13−: Effect of the medium
751
Theoretical study of quantum and thermal properties of particles’ bound state in quantum disks
752
Theoretical study of quantum-confined band-edge shifts and radiative lifetimes in oxidized Si(001) quantum films: comparison with experiment for Si/SiO2 quantum wells
753
Theoretical study of radiationless deactivation of a series of coumarin derivatives
754
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
755
Theoretical study of rare earth trihalide dimers Ln2X6 (Ln=La, Dy; X=F, Cl, Br, I)
756
Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
757
Theoretical study of Re(IV) and Ru(II) bis-isocyanide complexes and their reactivity in cycloaddition reactions with nitrones
758
Theoretical study of reaction mechanism for NCO + HCNO
759
Theoretical study of reaction mechanisms of ZrCl4 with hydrated and hydroxlated Si(1 0 0) surfaces
760
Theoretical study of reaction mechanisms revisited: The importance of spin-forbidden and roaming dynamics processes
761
Theoretical study of reactions of atomic carbon with some π-systems
762
Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
763
Theoretical study of redox induced isomerizations, structure and bonding of nitrile, isocyanide and carbonyl complexes of rhenium
764
Theoretical Study of Relation among Structural Parameter and Water Decontamination Behaviors of some Drugs in Presence of Carbon Nanotube
765
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
766
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
767
Theoretical study of resonant X-ray emission in f and d electron systems—impurity Anderson model and effects of translational symmetry Original Research Article
768
Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium
769
Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
770
Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase
771
Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
772
Theoretical study of selective hydrogenation in a mixture of acetylene and ethylene over Fe@W(1 1 1) bimetallic surfaces Original Research Article
773
Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n: 4–8)
774
Theoretical study of Si3H3+ and Ge3H3+ isomers
775
Theoretical study of sila-adamantane
776
Theoretical study of silicon–oxygen–sulfur oligomers (SiOS)n (n = 1–6)
777
Theoretical study of soft-to-hard transition of copper-filled carbon nanotubes
778
Theoretical study of solid back-up rings for elastomeric seals in hydraulic actuators
779
Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO)
780
Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
781
Theoretical Study of Solvent-Exchange Reactions on Hexasolvated Divalent Cations in the First Transition Series: Model Calculation of a Hydrogen Cyanide Exchange
782
Theoretical study of solvent-mediated Ising-like systems: One-dimensional version
783
Theoretical study of some bis-verdazyl diradicals: singlet–triplet energy gap
784
Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries
785
Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2
786
Theoretical study of spin-alignment control in molecular magnets
787
Theoretical study of spiropentane, spiropentene and spiropentadiene
788
Theoretical study of spiropyran–merocyanine thermal isomerization
789
Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
790
Theoretical study of stability of graphite intercalation compounds with Brønsted acids Original Research Article
791
Theoretical study of stability problems for transport in a deformable microfabricated channel
792
Theoretical study of stationary points of the MgSiO3 molecule
793
Theoretical study of statistical fractal model with applications to mineral resource prediction
794
Theoretical study of strained porous graphene structures and their gas separation properties Original Research Article
795
Theoretical Study of Strengthening for Increased Shear Bearing Capacity
796
Theoretical study of stress transfer in carbon nanotube reinforced polymer matrix composites
797
Theoretical Study of Stress-Modulated Growth in the Aorta
798
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
799
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
800
Theoretical study of structural, electronic and thermal properties of Zn1−xBexS ternary alloy
801
Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds
802
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys
803
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys Original Research Article
804
Theoretical study of structural, optical and electrical properties of zirconium-doped zinc oxide
805
Theoretical study of structure and lattice vibrations of R3Co11−xFexB4 (R=Nd, Gd) Original Research Article
806
Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12
807
Theoretical study of structure and thermodynamic properties of YC2
808
Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
809
Theoretical study of structure, energetic and intramolecular hydrogen transfer of hypocrellin A
810
Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides
811
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives Original Research Article
812
Theoretical study of structures and dynamic properties of Sc3@C82
813
Theoretical study of structures, energetics and vibrational properties of BC2H3 species Original Research Article
814
Theoretical study of structures, energetics and vibrational properties of BC2H5 species Original Research Article
815
Theoretical study of subporphyrins
816
Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes
817
Theoretical Study of Substituted Polyacetylenes
818
Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K)
819
THEORETICAL STUDY OF SUPERCONDUCTING ANNULAR RING MICROSTRIP ANTENNA WITH SEVERAL DIELECTRIC LAYERS
820
Theoretical Study of Surface Plasmons with Phase Singularities Generated by Evanescent Bessel Beams
821
Theoretical study of temperature dependent acoustic attenuation and non-linearity parameters in alkali metal hydride and deuteride
822
Theoretical study of temperature dependent lattice anharmonicity in TlCl and TlBr
823
Theoretical study of temperature elevation at muscle/bone interface during ultrasound hyperthermia
824
Theoretical study of temperature induced phase transitions in poly(β-benzyl-l-aspartate) and itʹs copolymer
825
Theoretical study of temperature induced transition and hyper stability of collagen mimics
826
Theoretical study of tetracyclo[3.3.3.13,10.17,10]tridecane (bowlane) and its methylene spacer edge and lip expanded (−CH2−)n(n = 1–4) homologs
827
Theoretical study of tetrahedrane derivatives
828
Theoretical study of the (110) surface of Sn1 - xTixO2 solid solutions with different distribution and content of Ti
829
Theoretical study of the [ClHCl] pre-reactive complex
830
Theoretical study of the 3p-hole lifetime widths of atomic and metallic Zn
831
Theoretical study of the A 1Π–X 1Σ+ transition in C2B− Original Research Article
832
Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution
833
Theoretical study of the absorption spectrum of the pseudorotating Na3(B) Original Research Article
834
Theoretical study of the accuracy of the elution by characteristic points method for bi-Langmuir isotherms
835
Theoretical study of the accuracy of the pulse method, frontal analysis, and frontal analysis by characteristic points for the determination of single component adsorption isotherms
836
Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(1 1 1)
837
Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1 1 0) surface
838
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 I. Equilibrium adsorption positions
839
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 II. Surface diffusion
840
Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l 0 0)
841
Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1 1 0):CuO and Cu2O(1 1 1):CuO surfaces
842
Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface
843
Theoretical study of the adsorption of lithium fluoride molecules at the (111) surface of CaF2
844
Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
845
Theoretical study of the adsorption of rhodium on a TiO2(1 1 0)-1 × 1 surface
846
Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes
847
Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid
848
Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: geometric and electronic structures
849
Theoretical study of the AlxGa1−xN alloys
850
Theoretical Study of the Anticancer Properties of Iproplatin Drug and Comparison with Cis- Diamine- dichloro Platinum (II) (CDDP)
851
Theoretical study of the application of porous membrane reactor to oxidative dehydrogenation of n-butane
852
Theoretical study of the asymmetric phase-transfer mediated epoxidation of chalcone catalyzed by chiral crown ethers derived from monosaccharides
853
Theoretical study of the Au/TiO2(1 1 0) interface
854
Theoretical study of the aza-Wittig reaction X3P=NH+O=CHCOOH→X3P=O+HN=CHCOOH for X=Cl, H and CH3
855
Theoretical study of the B3Σu−−X3Σg− and B″3Πu−X3Σg − band systems of S2
856
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
857
Theoretical study of the blue-shifting hydrogen bonds between CH2X2 and CHX3 (X=F, Cl, Br) and hydrogen peroxide
858
Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes
859
Theoretical study of the bonding capabilities of 1,4-diaza-1,3-butadiene and cis-1,3-butadiene ligands in cyclopentadienyl tantalum(V) complexes
860
Theoretical study of the C3Cl radical and its cation
861
Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite
862
Theoretical study of the CH2Br, CHBr2 and CBr3 radicals Original Research Article
863
Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles
864
Theoretical study of the Cl 1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio configuration interaction and density functional approaches Original Research Article
865
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
866
Theoretical study of the COLin complexes: Interaction between carbon monoxide and lithium clusters of different sizes
867
Theoretical study of the complex between formic acid and argon
868
Theoretical study of the complex between formic acid and argon
869
Theoretical study of the complex between formic acid and argonq
870
Theoretical study of the complexes of tyrosine and tryptophan with biologically important metal cations in aqueous solutions
871
Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
872
Theoretical study of the continual reassessment method
873
Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths
874
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
875
Theoretical study of the correlation between superoxide anion consumption and firefly luciferin chemiluminescence
876
Theoretical study of the counting efficiency of an API aerosizer™
877
Theoretical study of the cracking mechanisms of linear α-olefins catalyzed by zeolites
878
Theoretical study of the crystal field excitations in CoO Original Research Article
879
Theoretical study of the CuRu+H2 molecular interaction
880
Theoretical study of the cycloaddition of nitrones to cinnamonitrile: effect of Lewis acid coordination on the selectivity of the reaction
881
Theoretical study of the d10–d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)C(L)Au(III)(R)2PH3] (R=–H, –CH3; L=–H, –CH3) systems
882
Theoretical study of the d10–s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex
883
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
884
Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine
885
Theoretical study of the decaying convective turbulence in a shear-buoyancy PBL
886
Theoretical study of the decay-out spin of superdeformed bands in the Dy and Hg regions Original Research Article
887
Theoretical study of the dechlorination reaction pathways of octachlorodibenzo-p-dioxin
888
Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism × the 1-step concerted mechanism
889
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
890
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
891
Theoretical study of the discrete and continuum spectrum of BeH
892
Theoretical study of the doping effect on the phonon dispersion of metallic carbon nanotubes
893
Theoretical study of the dynamics of H + alkane reactions
894
Theoretical study of the effect of Casimir attraction on the pull-in behavior of beam-type NEMS using modified Adomian method
895
Theoretical study of the effect of Casimir force, elastic boundary conditions and size dependency on the pull-in instability of beam-type NEMS
896
Theoretical study of the effect of hydrogen addition to natural gas-fueled direct-injection engines
897
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
898
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
899
Theoretical study of the effect of nickel and tin doping in copper clusters
900
Theoretical study of the effect of reagent rotation and vibration on the reactions of Cl+H2 and Cl+HD Original Research Article
901
Theoretical study of the effect of reagent rotation on the reaction of O + H2 (v, J) Original Research Article
902
Theoretical study of the effect of resonance on π–π stacked firefly oxyluciferin dimers
903
Theoretical study of the effect of stress-dependent remodeling on arterial geometry under hypertensive conditions
904
Theoretical Study of the Effect of the Coupling Constant Strength on the Photons RateYield for Quark Gluon Interaction
905
Theoretical study of the effect of torsional anharmonicity on the thermodynamic properties of methanol
906
Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms
907
Theoretical study of the effective thermal conductivity of graphite foam based on a unit cell model
908
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
909
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
910
Theoretical study of the effects of nonlinear viscous damping on vibration isolation of sdof systems
911
Theoretical study of the effects of pilot fuel quantity and its injection timing on the performance and emissions of a dual fuel diesel engine
912
THEORETICAL STUDY OF THE EFFECTS OF SPINNING TRIANGLE HORIZONTAL OFFSET ON YARN TORQUE
913
Theoretical study of the effects of spin-orbit coupling on the valence photoelectron spectrum of HfCl4
914
THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT and QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE
915
Theoretical study of the efficient fluorescence quenching process of the firefly luciferin
916
Theoretical study of the elastic constants of off-stoichiometric alloys
917
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
918
Theoretical study of the electrokinetic and electrochemical behaviors of two-layer composite membranes
919
Theoretical study of the electron attachment dissociation of methyl halides and freon molecules: CF3Cl, CF2Cl2, CFCl3
920
Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation
921
Theoretical study of the electron-donating effects of thiourea ligands in catalysis
922
Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
923
Theoretical study of the electronic ground state of iron(II) porphine
924
Theoretical study of the electronic states of Zr5
925
Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating
926
Theoretical study of the electronic structure of a tetragonal chromium(III) complex
927
Theoretical study of the electronic structure of iridium monoxide
928
Theoretical study of the electronic structure of KLi and comparison with experiments Original Research Article
929
Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules
930
Theoretical study of the electronic structure of the Ba2 molecule Original Research Article
931
Theoretical study of the electronic structure of the LiRb and NaRb molecules Original Research Article
932
Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface
933
Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl−
934
Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na Original Research Article
935
Theoretical study of the energy spectra of multiphoton above-threshold dissociation of H2+ in intense laser fields
936
Theoretical study of the ethanol steam reforming in a parallel channel reactor
937
Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian
938
Theoretical study of the ethylene radical cation: geometry and hyperfine structure Original Research Article
939
Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin Original Research Article
940
Theoretical study of the excited-state proton-transfer threshold in 1-naphthol–ammonia complexes
941
Theoretical study of the expansion of supercritical water in a capillary device at the output of a hydrothermal oxidation process
942
Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion Original Research Article
943
Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
944
Theoretical study of the femtosecond-resolved photoelectron spectrum of the anion
945
Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule
946
Theoretical study of the first stages of Ni adsorption on Pt(1 1 1)
947
Theoretical study of the flow rate toward the right heart territory in case of total occlusion of the right coronary artery
948
Theoretical study of the Fluorine doped anatase surfaces
949
Theoretical study of the formation mechanism of laser-induced aluminum plasmas using Nd:YAG fundamental, second or third harmonics
950
Theoretical study of the formation of a GaAs bilayer on Si(1 1 1)
951
Theoretical study of the formation of the α-cyclodextrin hexahydrate
952
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
953
Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states
954
Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde
955
Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding
956
Theoretical study of the He I photoelectron spectra of HBS and FBS
957
Theoretical study of the hydroboration reaction of disilenes with borane
958
Theoretical study of the hydrogen adsorption on AlB nanowire
959
Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system
960
Theoretical study of the hydrogen release mechanism from a lithium derivative of ammonia borane, LiNH2BH3–NH3BH3
961
Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method
962
Theoretical study of the hydrolysis of sulfur tetrafluoride
963
Theoretical study of the hyperfine coupling constants and electron-spin magnetic moments (g-factors) of X2Σ+ alkali-metal radicals XY± (X, Y=Li, Na, K) Original Research Article
964
Theoretical study of the induced attachment of benzene to Si(1 1 1) 7 × 7
965
Theoretical study of the influence of cation vacancies on the catalytic properties of vanadium antimonate
966
Theoretical study of the influence of confinement and channel blocking on adsorption and diffusion of n-butane in silicalite-1
967
Theoretical study of the influence of laser-induced defects on the adsorption of gases on solid surfaces
968
Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(1 1 1): Long-range or short-range interactions between co-adsorbates?
969
Theoretical study of the influence of small angle scattering on diffraction enhanced imaging
970
Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
971
Theoretical study of the influence of vacancies in the magnetic stability of V-, Cr-, and Mn-doped SnO2
972
Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN Original Research Article
973
Theoretical study of the initial oxidation processes on the Si(0 0 1) surface
974
Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes
975
Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane
976
Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4
977
Theoretical study of the interaction d10–s2 between Pt(0) and Tl(I) on the [Pt(PH3)3Tl]+ complex
978
Theoretical study of the interaction of alkali-metal atoms with CO2
979
Theoretical study of the interaction of benzene with platinum atom and cation
980
Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface
981
Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin
982
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes
983
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride
984
Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects
985
Theoretical study of the ionic hydrogen bond in the isolated proton-bound dimer of cytosine
986
Theoretical study of the ionization potential of thymine: effect of adding conjugated functional groups
987
Theoretical study of the isomerization of TaC+n (n = 7−13) cations
988
Theoretical study of the isotope effects in the non-adiabatic reaction of Ar+(J) with H2, D2, HD Original Research Article
989
Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4
990
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene
991
Theoretical study of the light scattering from gold nanotubes: Effects of wall thickness
992
Theoretical study of the limitation of frequency excursion in hysteresis-mode boost-converter input stages in high power-factor AC-fed power supplies
993
Theoretical study of the low lying states of Al2As: Towards a reliable description
994
Theoretical study of the low-energy BiN spectrum
995
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
996
Theoretical study of the low-lying electronic spectrum of C22+ Original Research Article
997
Theoretical study of the low-lying electronic states of CCCF radical and its ions
998
Theoretical study of the low-lying electronic states of the BaK molecule Original Research Article
999
Theoretical study of the low-lying electronic states of the CN2+ dication
1000
Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines Original Research Article
