Keywords: AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
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Keywords: Fused five membered heterocyclic compounds; Tertiary oxygen; MP2; Aromaticity; LQGQFMRQUDZBQG-UHFFFAOYSA-N; BIBDIGJDELBXGK-AYMMMOKOSA-N;
Keywords: Barium dibromide; Cluster ions; DFT; MP2; MP4; Geometrical structure; Vibrational spectra; Enthalpies of ion molecular reactions; Enthalpies of formation; Thermodynamic functions;
Keywords: Barium difluoride; Cluster ions; DFT; MP2; MP4; Geometrical structure; Vibrational spectra; Enthalpy of ion molecular reactions; Enthalpy of formation; Thermodynamic functions;
Keywords: 68.43.Bc; 68.43.Fg; 68.65.Pq; 72.80.Vp; Graphene nanoribbon; Reaction mechanism; Conductivity; Density of states; DFT; MP2;
Keywords: DFT; Density Functional Theory; AIMD; ab initio molecular dynamics; SCM; Surface Complexation Model; FET; Field Effect Transistor; MP2; Second Order Møller-Plesset; NC-PP; norm-conserving pseudopotential; Surface charging; Deprotonation; Proton transfe
Keywords: Adsorption; Uranium; Saltrock oxides; Mass spectrometry; Quantum chemistry; APCI; Atmospheric-pressure chemical ionization; B3PW91; hybrid functional (quantum chemical method); DHB; 2,5-dihydroxybenzoic acid; DFT; Density functional theory (quantum chemic
Keywords: Cyclodextrins; Crystallography; Mass spectrometry; Quantum chemistry; APCI; Atmospheric-pressure chemical ionization (mass spectrometric method); CDs; Cyclodextrins; CIS; Configuration-interaction singles method (quantum chemical method); CP; Crystalline
Keywords: MP2; DFT; Isoleucine; FTIR; FT-Raman;
Keywords: Heat of formation; Homodesmotic reaction; DFT; MP2;
Keywords: AN; auditory nerve; CI; cochlear implant; CI24RE; Cochlear® Nucleus Freedom⢠cochlear implant - 22 active electrodes and 2 ground electrodes; ECAP; electrically-evoked compound action potential; ECAP-FM; ECAP obtained with the forward-masking techniq
Theoretical modeling of argentophilic interactions in [Ag(CN)2â]3 trimer found in a copper(II) complex of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3
Keywords: Copper(II) complex; cis-1,2-Diaminocyclohexane; Dicyanidoargentate(I); Argentophilic interactions; MP2; EDA;
A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey
Keywords: DFT; MP2; CBS-QB3; Trioxotriangulene; Structures;
Exploring conformational preferences of alanine tetrapeptide by CCSD(T), MP2, and dispersion-corrected DFT methods
Keywords: CCSD(T)/CBS; MP2; DFT-D; Alanine tetrapeptide; Conformational preferences;
Synthesis, conformational preferences in gas and solution, and molecular gear rotation in 1-(dimethylamino)-1-phenyl-1-silacyclohexane by gas phase electron diffraction (GED), LT NMR and theoretical calculations
Keywords: 1-(Dimethylamino)-1-phenyl-1-silacyclohexane; Conformational analysis; Gas phase electron diffraction; Low-temperature d-NMR; DFT; MP2; M062X/6-311G** calculations;
Supramolecular architecture of organotin(IV) N-methyl ferrocenyl N-ethanol dithiocarbamates: Crystallographic and computational studies
Keywords: Organotin; X-ray; Supramolecular; MP2; AIM;
Anion-Ï weak interactions in a heteroaromatic calixarene receptor. A theoretical investigation
Keywords: Density functional theory; MP2; Weak interactions; Heteroaromatic calixarene anion receptor;
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
FTIR matrix isolation and theoretical studies of glycolic acid dimers
Keywords: Infrared spectra; Hydrogen bond; MP2; DFT;
Cyclic adsorption of water vapour on CuBTC MOF: Sustaining the hydrothermal stability under non-equilibrium conditions
Keywords: BET; Brunauer-Emmett-Teller theory; CMC; Canonical Monte Carlo simulation; DFT; density functional theory; DSC; differential scanning calorimeter analysis; DMF; dimethylformamide; FTIR; Fourier transform infrared spectroscopy; GCMC; Grand Canonical Mo
Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
Keywords: Azochromophore; First hyperpolarizability; Dynamic characteristics; Density functional theory; MP2; Solvent effect;
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;
C4H4 radical cation isomers: Generation, structure, stability, and isomerization reactions
Keywords: C4H4+ isomers; Radical cation generation; Cation stability; Distonic radical cations; Cation isomerization; Hammond postulate; DFT; MP2;
Evaluation of an IVR-ERVC strategy for a high power reactor using MELCOR 2.1
Keywords: CFD; computational fluid dynamics; CHF; critical heat flux; CRP; control rod poison; DCH; direct containment heating; DOE; Department of Energy in the United States; DVI; direct vessel injection; ECCM; effective convectivity-conductivity model; ERVC; exte
On the opposite-spin to same-spin ratio of absolute and interaction MP2 correlation energy in parameter-free spin-opposite-scaled double hybrids
Keywords: DFT; Double-hybrid; MP2; Spin component scaled; Spin-opposite-scaled;
Strain or electronic effects? MP2 and DFT aromaticity investigation in small ring annulated benzene
Keywords: Aromaticity; Annulated benzene; MP2; Density Functional Theory (DFT); Quantum Theory of Atom in Molecule (QTAIM);
A hybrid MP2/DFT scheme for N-Nitroso-N-(2-chloroethyl)-Nâ²-sulfamoylprolinate/β-cyclodextrin supramolecular structure: AIM, NBO analysis
Keywords: β-Cyclodextrin; HOMO-LUMO analysis; ONIOM; PM7; MP2; AIM;
Structure of isothiocyanic acid dimers. Theoretical and FTIR matrix isolation studies
Keywords: HNCS dimer; Hydrogen bond; Interstellar; DFT; MP2;
Quantum chemical study of tautomerism in 2-[(4-phenylthiazol-2-yl)hydrazonomethyl]phenol
Keywords: Tautomerism; DFT; MP2; Proton transfer; Solvent effect;
Isouronium and N-hydroxyguanidinium derivatives as Cell growth inhibitors: A comparative study
Keywords: DNA minor groove binders; Isouronium diaromatic derivatives; Hydroxyguanidinium diaromatic derivatives; Thermal DNA denaturation; Cell growth inhibition; HL-60Â cells; Kelly cells; Flow cytometry; Apoptosis; DNA; deoxyribonucleic acid; AT; adenine-thymine
Generation of C7H7+ cations with isomerization reactions
Keywords: C7H7+ cation generation; C7H7+ cation isomerisation; Hammond postulate; B3LYP; MP2;
Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site
Keywords: DFT; MP2; COMT; Dopamine; Desolvation; Interaction;
Quantum mechanics study of repulsive Ï-Ï interaction and flexibility of phenyl moiety in the iron azodioxide complex
Keywords: Ï-Ï interaction; DFT; MP2; CCSD(T); Flexibility of phenyl ring;
Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand–protein complex: A case study with glycerol-GDH
Keywords: Dispersion force; Correlation; CCSD; MP2; DFT; CH-π interaction
Theoretical investigation of the static (hyper)polarizabilities and reorganization energy of 4,5-dicyanoimidazole chromophore and derivatives containing benzene rings and a saturated bridge
Keywords: Polarizability; Hyperpolarizability; Reorganization energy; 4,5-dicyanoimidazole chromophore; DFT; MP2;
Long-range behavior of noncovalent bonds. Neutral and charged H-bonds, pnicogen, chalcogen, and halogen bonds
Keywords: Ab initio; MP2; SAPT; Electrostatic energy;
Theoretical analysis of the S-P bond in a family of compounds that involve a P2S2 ring: role of the PBE0-1/5 exchange-correlation functional
Keywords: Coupled-clusters; MP2; Kohn-Sham; Hybrid functionals; Adiabatic connection;
Quantum mechanical and experimental analyses of TNT metabolite 2-hydroxylamino-4,6-dinitrotoluene
Keywords: 2-HADNT; MP2; HUMO-LUMO separation; Conjugation; Dipole;
Theoretical insight into the co-crystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1,1-diamino-2,2-dinitroethylene (FOX-7)
Keywords: CL-20; 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane; FOX-7; 1,1-diamino-2,2-dinitroethylene; DMF; N,N-dimethylformamide; HMPA; hexamethylphosphoramide; TNT; 2,4,6-trinitrotoluene; HMX; 1,3,5,7-tetranitro-l,3,5,7-tetrazocine; TATB; 1,3,5-triamino-2,4,6-trin
Theoretical study of cyanophosphines: Pnicogen vs. dipole-dipole interactions
Keywords: Pnicogen interaction; CCSD(T); MP2; Non-covalent interactions; DFT-SAPT;
Multiple approach to model unpaired spin density effects in H-ZSM5 zeolite with extra-framework O atom: H-abstraction reaction from methane
Keywords: Density Functional Theory; Dispersion energy; QCISD; MP2; Catalysis; Acidic zeolite;
Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand-protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site
Keywords: DFT; MP2; Sulfotransferase; Dopamine; Resveratrol; Hydrogen-bonds;
DFT and MP2 study of the effects of mutations on the binding of ligands within the SULT1A3 active site
Keywords: DFT; MP2; Sulfotransferase; Mutation; Interaction;
Interplay between hydrogen bond and single-electron tetrel bond: H3Câ¯COX2â¯HY and H3Câ¯CSX2â¯HY (X = F, Cl; Y = CN, NC) complexes as a working model
Keywords: Cooperativity; Hydrogen bonding; Tetrel bond; MP2;
Combining ab initio calculations and Fourier-transform infrared (FT-IR) spectroscopy for quantitative analysis of multicomponent systems in solution: Tautomer proportions of ethyl acetoacetate
Keywords: Ethyl acetoacetate; Tautomer; DFT; MP2; FT-IR
Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers
Keywords: Vitamin C stereoisomers; Conformational analysis; TD-DFT; MP2; Potential energy surface scan; Ascorbic acids anions;
Experimental and theoretical study of racemization, stability and tautomerism of vitamin C stereoisomers
Keywords: Vitamin C instability; Ascorbic acid stereoisomers; Tautomers; Optical activity; MP2; NMR;
A theoretical study of the intermolecular interactions in the p-azoxyanisole liquid crystal
Keywords: p-Azoxyanisole; MP2; DFT; Intermolecular; NCI; LMO-EDA;
A theoretical investigation into the cooperativity effect involving anionic hydrogen bond, thermodynamic property and aromaticity in Clââ¯benzonitrileâ¯H2O ternary complex
Keywords: Cooperativity effect; Anionic H-bond; Thermodynamic cooperativity; Aromaticity; MP2;
Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy
Keywords: Fragment molecular orbital method; DNA; Polynucleotide; Interaction energy; Molecular orbital; MP2;