Keywords: محاسبات MP2; Nitroxide radicals; Hydrogen bonds; Excluded region; CSD; MP2 calculations;
مقالات ISI محاسبات MP2 (ترجمه نشده)
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Keywords: محاسبات MP2; DNA methylation; DNA-bases tautomerism; Halogen bond; Molecular electrostatic potential; MP2 calculations;
Anticooperativity of FHF hydrogen bonds in clusters of the type F− × (HF)n, RF × (HF)n and XF × (HF)n, R = alkyl and X = H, Br, Cl, F
Keywords: محاسبات MP2; Mutual influence of hydrogen bonds; MP2 calculations; Anticooperativity effects in Fx(HF)n complexes; Dependence of the hydrogen bond lengths and energy on the H–F stretching frequency
Molecular and solid state structure of 4,4′-bis(tetrahydrothiopyranyl)
Keywords: محاسبات MP2; Heterocyclic compounds; Organic synthesis; Conformational analysis; Crystal structure; MP2 calculations; DFT calculations
Simple methods for the preparation of N-triflyl guanidines and the structure of compounds with the CF3SO2NCN fragment
Keywords: محاسبات MP2; N-triflyl guanidines; Synthesis; Structure; X-ray; MP2 calculations
Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study
Keywords: محاسبات MP2; Noble gas matrix effects; Noble gas molecules; Transition structures; IEF-PCM; MP2 calculations;
Thermodynamic and hydrogen-bond basicity of phosphine oxides: Effect of the ring strain
Keywords: محاسبات MP2; Basicity; Hydrogen bond; Metallic complexes; MP2 calculations; Ring strain; 17O and 31P NMR;
The structure of mono- and di-amino derivatives of cyclohexane: Energetic and Natural Bond Orbital approaches
Keywords: محاسبات MP2; Cyclohexylamine; Cyclohexyldiamine; MP2 calculations; NBO analysis; 1,3-Syn-di-axial repulsions; Intramolecular hydrogen bonding;
Hydration modes of an amphiphilic molecule 2: NMR, FTIR and theoretical study of the interactions in the system water-1,2-dimethoxyethane
Keywords: محاسبات MP2; Dimethoxyethane hydration; Hydrophobic hydration; NMR; FTIR; DFT; MP2 calculations;
First principle lattice energy calculations for enantiopure and racemic crystals of α-(trifluoromethyl)lactic acid: Is self-disproportionation of enantiomers controlled by thermodynamic stability of crystals?
Keywords: محاسبات MP2; First principle calculations; Lattice energy calculations; Enantiopure and racemic crystals; MP2 calculations; Dispersion energy;
Weinhold's QCE model - A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries
Keywords: محاسبات MP2; Quantum cluster equilibrium theory; MP2 calculations; Heat capacity; Entropy; Structure; Liquid methanol;
Observation of carbonyl oxygen–π interaction in a metal complex
Keywords: محاسبات MP2; Silver; N,N,O ligand; Crystal structures; Weak interactions; MP2 calculations
Mechanistic investigations of the phosphine-mediated nitrone deoxygenation reaction and its application in cyclic imine synthesis
Keywords: محاسبات MP2; Nitrone deoxygenation; Imines; Phosphines; MP2 calculations; Iminosugars;
Visualization of homoaromaticity in cations, neutral molecules and anions by spatial magnetic properties (through space NMR shieldings)-an 1H/13C NMR chemical shift study
Keywords: محاسبات MP2; Homoaromaticity; 1H and 13C chemical shifts; TSNMRS; ICSS; MP2 calculations; GIAO;
Electronic and vibrational polarizabilities of the twenty naturally occurring amino acids
Keywords: محاسبات MP2; Amino acids; Electronic polarizability; Vibrational polarizability; DFT; MP2 calculations;
Theoretical study of the elimination kinetics of several 2-substituted ethyl N,N-dimethylcarbamates in the gas phase, [(CH3)2NCOOCH2CH2Z, Z=CH2Cl, Câ¡CH, Câ¡N]
Keywords: محاسبات MP2; 2-Substituted ethyl N,N-dimethylcarbamates; Gas-phase elimination; MP2 calculations; Substituent effects; Mechanism;
Theoretical study of the gas phase unimolecular elimination kinetics of 2-substituted electron-withdrawing groups of ethyl N,N-dimethylcarbamates
Keywords: محاسبات MP2; 2-Substituted electron withdrawing groups; Ethyl N,N-dimethylcarbamates; Gas-phase elimination; MP2 calculations; Substituent effects; Mechanism;
Molecular structure of caffeine as determined by gas electron diffraction aided by theoretical calculations
Keywords: محاسبات MP2; Caffeine; Molecular structure; Gas electron diffraction; MP2 calculations; DFT calculations
A DFT and MP2 study of luminescence of gold(I) complexes
Keywords: محاسبات MP2; Gold; Aurophilic interactions; Luminescence; DFT calculations; MP2 calculations;
Infrared matrix isolation and theoretical studies of the hydrogen bonded complexes between nitrous acid and 1,1-dichloroethylene
Keywords: محاسبات MP2; Dichloroethylene; Nitrous acid; Matrix isolation; FTIR; Hydrogen bond; Complexes; AIM; MP2 calculations;
Structural determination of vanillin, isovanillin and ethylvanillin by means of gas electron diffraction and theoretical calculations
Keywords: محاسبات MP2; Vanillin; Isovanillin; Ethylvanillin; Molecular structure; Gas electron diffraction; MP2 calculations; DFT calculations
MP2 study of substituent effects of 2-substituted alkyl ethyl methylcarbamates in homogeneous, unimolecular gas phase elimination reaction
Keywords: محاسبات MP2; 2-substituted alkyl ethyl N; N-dimethylcarbamates; Gas-phase elimination; MP2 calculations; Substituent effects; Mechanism;
Structural properties and electron transfer reactivity of NX3/NX3+ (X=H, F) coupling systems
Keywords: محاسبات MP2; DFT calculations; Electron transfer reactivity; Activation energy; Coupling matrix element; MP2 calculations; Contact distance dependence analysis;