Keywords: تجزیه انرژی; Ab initio calculations; Borophene; Energy decomposition;
مقالات ISI تجزیه انرژی (ترجمه نشده)
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Keywords: تجزیه انرژی; Solvation dynamics; Protein hydration layer; Anti-correlation; Energy decomposition; Conformational fluctuation;
Keywords: تجزیه انرژی; Van der Waals; SAPT; Energy decomposition; Force field;
Keywords: تجزیه انرژی; Formamidine; Halogen bond; Substituent; Energy decomposition
Keywords: تجزیه انرژی; Molecular dynamics; Young's modulus; Cooperativity; Energy decomposition;
Keywords: تجزیه انرژی; Charge-transfer; Topological analysis; Electron density; Energy decomposition; NBO;
Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid
Keywords: تجزیه انرژی; 00-01; 99-00; Pesticide; Metamitron; Fenhexamid; Pesticide-(cation)i,i=1,2 complexes; Theoretical calculations; Energy decomposition;
Preference for sulfoxide S- or O-bonding to 3d transition metals - DFT insights
Keywords: تجزیه انرژی; DFT; 3d metal; Ambidentate; Sulfoxide; Energy decomposition;
Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations
Keywords: تجزیه انرژی; Pesticide; Atrazine-cations complexes; Theoretical calculations; Energy decomposition;
Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study
Keywords: تجزیه انرژی; DFT; Acetylene hydrogenation; Activity; Selectivity; Two-step model; Subsurface carbon and hydrogen; Surface alloy; Energy decomposition;
HRgCN and HRgNC as halogen bond acceptors (Rg = Kr and Xe): A theoretical study upon strength and nature of halogenâ¯nitrogen and halogenâ¯carbon interactions
Keywords: تجزیه انرژی; Halogen bond; Ï-Holes; Energy decomposition; DFT; Electrostatic interaction;
OF MICE AND MEN: DISSECTING THE INTERACTION BETWEEN LISTERIA MONOCYTOGENES INTERNALIN A AND E-CADHERIN
Keywords: تجزیه انرژی; Internalin A; E-cadherin; molecular dynamics; energy decomposition; umbrella sampling
Parsing of the free energy of aromatic–aromatic stacking interactions in solution
Keywords: تجزیه انرژی; Self-association; Hetero-association; Aromatic stacking; Energy decomposition
Pesticide interaction with environmentally important cations: A theoretical study of atrazine
Keywords: تجزیه انرژی; Pesticide; Atrazine-cation complexes; Theoretical calculations; Energy decomposition; Electrostatic energy;
On the nature of halogen bond - The Kohn-Sham molecular orbital approach
Keywords: تجزیه انرژی; Halogen bond; Hydrogen bond; Intermolecular interaction; Energy decomposition; DFT; Kohn-Sham MO theory;
Energy decomposition analysis of cis and trans isomers of 1,2-dihaloethylenes and 2-butene
Keywords: تجزیه انرژی; Cis-trans isomers; Dihaloethylenes; Cis effect; Energy decomposition;
Calculation of binding free energies for non-zinc chelating pyrimidine dicarboxamide inhibitors with MMP-13
Keywords: تجزیه انرژی; MMPs; Molecular dynamics; Protein–ligand binding; Energy decomposition; MM-GBSA
Theoretical study of formic acid: A new look at the origin of the planar Z conformation and C-O rotational barrier
Keywords: تجزیه انرژی; Carboxylic acids; Carboxyl group; Rotational isomerism; Reactive bond orbital; Energy decomposition;
CSSP2: An improved method for predicting contact-dependent secondary structure propensity
Keywords: تجزیه انرژی; Amyloid fibril formation; Secondary structure prediction; Machine learning; Artificial neural network; Energy decomposition
The nature of metal-metal bond of the dimetallocene complexes [M2(η5-C5R5)2] (M = Zn, Cd, Hg; R = H, Me): An energy decomposition analysis
Keywords: تجزیه انرژی; Metal-metal interactions; Metallocene; Bonding analysis; Density functional calculations; Energy decomposition;