Keywords: B3LYP; Becke Three-Parameter Lee-Yang-Parr; B3LYP-D3; Becke Three-Parameter Lee-Yang-Parr method with Grimme's corrections for Van der Walls forces; CENAPAD-SP; Centro Nacional de Processamento de Alto Desempenho do Estado de São Paulo; DFT; density fu
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Keywords: Pesticide; Byproduct; Protonation; Density functional theory; B3LYP; Gas phase reactivity;
Keywords: Bisphosphoramidate; Urease inhibitor; B3LYP; PBE1PBE; Chemical shift; Electronic structure;
Keywords: GNFs; DFT; B3LYP; DOS; Energy gap;
Keywords: Li-ion battery; AlN nanostructures; B3LYP; Adsorption;
The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Keywords: B3LYP; Becke 3 parameter Lee - Yang - Parr functional; CA; carbonic anhydrase; CHARMM; Chemistry at HARvard Molecular Mechanics; DFT; density functional theory; FF; force field; MD; Molecular Dynamics; NAMD; Nanoscale Molecular Dynamics; NBO; Natural
Keywords: 2D; Two-Dimensional; 2DEG; Two-Dimensional Electron Gas; 2DPS; Two-Dimensionally-Periodic Slab; 3D; Three-Dimensional; AES; Auger Electron Spectroscopy; AFM; Atomic Force Microscopy; ARUPS; Angle-Resolved Ultraviolet Photoemission Spectroscopy; B3LYP; Bec
Keywords: Dithiophosphonate; Amidodithiophosphonate; HOMO-LUMO; B3LYP
Keywords: Aldehyde; Thiosemicarbazone; NMR; B3LYP; Beta-lactam
Keywords: 2-amino-1,3,4-thiadiazole; Crystal structure; NMR; B3LYP
Keywords: ace; acetone; all; allyl; apip; 4-{[2-(methylamino)phenyl]imino}-2-pentanone; baquin; N-8-quinolinylbenzamide; B3LYP; Becke 3-parameter, Lee, Yang, and Parr basis set; binolato; 1,1â²-binaphthalene-2,2â²-diolato; bipy/bpy; 2,2â²-bipyridine; Bn; benzyl;
Keywords: Vibrational analysis; B3LYP; M06-2X; Solute-solvent interaction
Keywords: Single crystal X-ray diffraction; Nonlinear optical material; Hyperpolarizability; DFT; B3LYP; HOMO–LUMO
Keywords: Purine riboside; Salvage pathway; Resonance Raman spectroscopy; Density functional theory; B3LYP; Intermediates
Keywords: Nanotube; Sensor; Computational study; B3LYP;
Keywords: Density functional theory; Hydrogen bond; Norathyriol; Antioxidant; B3LYP; Mechanism;
Keywords: Polyborate; DFT; QTAIM charges; B3LYP; QTAIM analysis; H-bonding;
Keywords: Redox potential; Substituent effect; B3LYP; Cyclic voltammetry;
Keywords: Ethyl cation; Rare gases; B3LYP; QTAIM; NBO
Keywords: Thermochemistry; Combustion calorimetry; Enthalpy of formation; Enthalpy of sublimation; Enthalpy of vaporization; Calvet microcalorimetry; Methoxyacetophenone; DFT; B3LYP; Composite methods; G3; Cox scheme;
Keywords: Cyclic; Acyclic; Triesters methanolysis; Thio effect; B3LYP;
Keywords: DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr; BDE; bond dissociation energy; IP; ionization potential; ZPE; zero point energy; NBO; natural bond orbital; IC50; the half-maximal inhibitory concentration; DPPH; 2,2-diphen
Keywords: DFT; Nanostructures; Catalyst; B3LYP; Computational study;
Keywords: B3LYP; M06; 8-Hydroxylquinoline; Electronic spectra; Red shift;
Keywords: Hexachlorocyclodiphosph(V)azane; Sulfamonomethoxine erbium(III) complexes; B3LYP; TD-DFT;
Keywords: Phosphate triesters; Alcoholysis; Thiolysis; Stepwise; Concerted; B3LYP;
Keywords: AA; ascorbic acid; BSE; Bovine spongiform encephalopathies; B3LYP; Becke 3 parameter Lee Yang Parr; BP86; Becke Perdew86; CD; Circular dichroism; CJD; Creutzfeldt-Jakob disease; CPMD; Car-Parrinello molecular dynamics; DFT; Density functional theory;
Keywords: (Z)-cinnamic acid; Enthalpies of formation; Gas-phase acidity; EKM; B3LYP; G3; G4
Ab initio calculations for the polar (0â¯0â¯1) surfaces of YAlO3
Keywords: Ab initio calculations; B3LYP; YAlO3; (0â¯0â¯1) Surfaces; Surface energies;
Systematic trends in (0Â 0Â 1) surface ab initio calculations of ABO3 perovskites
Keywords: Ab initio calculations; B3PW; B3LYP; ABO3 perovskites; (0Â 0Â 1) surfaces;
Raman spectra of thiolated arsenicals with biological importance
Keywords: Arsenic metabolism; Density functional theory; Raman spectra; Thiolated arsenicals; B3LYP;
The effect of protic solvents on the excited state proton transfer of 3-hydroxyflavone: A TD-DFT static and molecular dynamics study
Keywords: Excited state proton transfer (ESPT); 3-Hydroxyflavone; B3LYP; TD-DFT; Solvent effect;
Syntheses, density functional and sparkle PM6 semi empirical theoretical studies of O,Oâ²-dialkyl/alkylenedithiophosphate derivatives of tin(IV) phthalocyanine adducts
Keywords: Phthalocyanine; Tin; Aromaticity; B3LYP; Fucui functions; SMOAZWIXQLBEQI-UHFFFAOYSA-L; VMQOXGJWXBSXFQ-UHFFFAOYSA-L; KUTXRUMVAZGGIV-UHFFFAOYSA-L; KAAXVJGKRSMWSP-UHFFFAOYSA-L; SJPSXTBOGFUGOO-UHFFFAOYSA-L; KMUCXJHRPLPFMW-UHFFFAOYSA-L; VCLLDHLQBMSQKV-UHFFFAOY
Threocytidines: Insight into the Conformational Preferences of Artificial Threose Nucleic Acid (TNA) Building Blocks in B3LYP Studies
Keywords: TNA; threocytidine; conformation; DFT; B3LYP;
Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions
Keywords: DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr DFT functional; MP2; Møller-Plesset perturbation theory; Ab; amyloid beta peptide; IEFPCM; integral equation formalism of polarizable continuum model; ATP; adenosine triphosph
Effect of torsional motion on the 13C, 1H and 19F NMR chemical shifts in 2,2â²-difluorobiphenyl
Keywords: NMR chemical shift; Vibrational contribution; Motional averaging; Difluorobiphenyl; B3LYP;
Theoretical study: Electronic structure and receptor interaction of four type bis-1,4-dihydropyridine molecules
Keywords: bis-Dihydropyridine; DFT; B3LYP; Structural; Interaction;
Comparative conformational studies of 3,4,6-tri-O-acetyl-1,5-anhydro-2-deoxyhex-1-enitols at the DFT level
Keywords: Glycal; Conformation; Allylic effect; Vinylogous anomeric effect; Quasi 1,3-diaxial interactions; B3LYP; M06-2X;
Quantum chemical study on gas phase pyrolysis of p-isopropenylphenol
Keywords: p-Isopropenylphenol; Bio-oil upgrading; Reaction pathways; Density functional theory; B3LYP; Activation energy; Thermochemistry;
Copper(II)-sulfonamide Schiff base complexes: Structure, biological activity and theoretical interpretation
Keywords: ADMET; adsorption, distribution, metabolism, excretion, toxicity in pharmacokinetics; B3LYP; becke, three parameters, Lee-Yang-Parr; DFT; density functional theory; DHPS; dihydropteroate synthase; PDB; protein data bank; SMX; Sulfamethoxazole; STZ; Sulfat
Diarylcyclopropane hydroxamic acid inhibitors of histone deacetylase 4 designed by combinatorial approach and QM/MM calculations
Keywords: Huntington's disease; Histone deacetylases; Inhibitors of HDAC4; Computer-assisted drug design; QM/MM approach; B3LYP; hybrid gradient-corrected exchange-correlation functional of electron density; CADD; computer-assisted drug design; DCHA; trans-(2R,3R)-
Practical procedure for a theoretical investigation of thermodynamics and kinetics aspects of different-scale radical reactions from addition and cyclization to cyclocopolymerization involving maleic anhydride and divinyl ether
Keywords: Carbon radical; Radical reactions; Free-radical polymerization; DFT; MP2; ONIOM; b3lyp; M06-2X; Maleic anhydride; Divinyl ether; Copolymer; Kinetic control; DIVEMA; Pyran copolymer; Chain propagation; Cyclization; Chain growth;
Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals
Keywords: Ternary alloys; TB-mBJ; B3LYP; WC-GGA; Band gaps; Optoelectronic properties;
Experimental and theoretical studies of the molecular structure of 7-Methyl-3-[(3-methyl-3-mesityl-cyclobutyl]-5-phenyl-5H-thiazolo[3,2-α]pyrimidine-6-carboxylic acid ethyl ester
Keywords: X-ray; DFT and HF calculation; B3LYP; IR spectrum;
Toward an ab initio potential energy surface for paclitaxel: A C-13 isoserine side chain conformational study
Keywords: Isoserine; Pactitaxel; Conformational analysis; Hydrogen bond; DFT; B3LYP;
Alkylation of 2- and 3-alkoxycarbonyl-4-quinolinones. DFT study on the regioselectivity
Keywords: 4-Quinolones; Alkylation; Regioselectivity; DFT; B3LYP; BTVCFPOAOCFSJK-UHFFFAOYSA-N; JHUSSVMDPUGAHN-UHFFFAOYSA-N; GNVIERCWUUAKJT-UHFFFAOYSA-N; DSRTZWNQDADHQJ-UHFFFAOYSA-N; YXXYFFJMHAYWOB-UHFFFAOYSA-N; RRDDNZGSEGWZMQ-UHFFFAOYSA-N; ANYMJGVZWGJGSA-UHFFFAOYSA
Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods
Keywords: (Z)-N-methyl-C-4-substituted phenyl nitrones; Single crystal X-ray; NMR; DFT; B3LYP;
Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory
Keywords: Anthracene derivative; Organic semiconductors; Gaussian 09; B3LYP; TD-DFT; HOMO-LUMO;
Theoretical study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline and its derivatives
Keywords: Excited-state intramolecular proton transfer (ESIPT); B3LYP; TD-B3LYP; Dynamics simulations; 10-Hydroxybenzo[h]quinoline (HBQ);
Engineering electronic structure of a fullerene C20 bowl with germanium impurities
Keywords: Fullerene C20 bowl; DFT; B3LYP; HOMO; LUMO; Energy gap;