Keywords: تجزیه تجزیه انرژی; Charge-remote fragmentation; 1,4-hydrogen elimination; Energy decomposition analysis; Density functional theory; Møller-Plesset perturbation theory;
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Keywords: تجزیه تجزیه انرژی; MOR; Olefin protonation reaction; Energy decomposition analysis; Electrostatic interaction; Orbital interaction; Principal component analysis;
Keywords: تجزیه تجزیه انرژی; Adenine-thymine base pair; Solvent effect; DFT; Energy decomposition analysis; QTAIM;
Electronic structure theory to decipher the chemical bonding in actinide systems
Keywords: تجزیه تجزیه انرژی; f-Elements; Actinide complexes; Molecular wave function analysis; Quantum chemical topology; Energy decomposition analysis; Bonding analysis;
Keywords: تجزیه تجزیه انرژی; Butane; Torsional potential; Conformational analysis; Steric repulsion; Orbital interaction; Energy decomposition analysis;
Keywords: تجزیه تجزیه انرژی; Halogen bonding; Anomeric effect; Interhalogen compounds; Post-Hartee-Fock ab initio methods; Energy decomposition analysis;
Keywords: تجزیه تجزیه انرژی; Electronic structure; Bonding analysis; Density functional theory; Coordination chemistry; Natural bond analysis; Energy decomposition analysis
Keywords: تجزیه تجزیه انرژی; f-Elements; Actinide complexes; Molecular wavefunction analysis; Quantum chemical topology; Energy decomposition analysis; Bonding analysis
Is Ï-hole an electronic exchange channel in YXâ¯CO interactions?
Keywords: تجزیه تجزیه انرژی; Energy decomposition analysis; Ï-hole concept; Lewis acid-base interactions; Halogen bond;
FTIR study of hydrogen bonding interaction between fluorinated alcohol and unsaturated esters
Keywords: تجزیه تجزیه انرژی; Hydrogen bond; Molecular complexes; Red shift; AIM; Energy decomposition analysis;
Theoretically predicted divalent silicon(0) compounds: Structures and chemical bonding of silylone in molybdenum pentacarbonyl complexes [Mo(CO)5-Si(XCpâ)2] (Xâ¯=â¯B-Tl)
Keywords: تجزیه تجزیه انرژی; Silylone; Molybdenum; Energy decomposition analysis; DFT; Donor-acceptor interactions; Bond dissociation energy;
Energy decomposition analysis of the interactions in adduct ions of acetophenone and Na+, NH4+ and H+ in the gas phase
Keywords: تجزیه تجزیه انرژی; Energy decomposition analysis; Density functional theory; Adduct ion; Direct analysis in real time; Electrospray ionization;
The nature of the noncovalent interactions between fullerene C60 and aromatic hydrocarbons
Keywords: تجزیه تجزیه انرژی; Quantum chemical calculations; Noncovalent interactions; Fullerene C60; Aromatic hydrocarbons; Energy decomposition analysis;
Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands
Keywords: تجزیه تجزیه انرژی; Tris(pyrazolyl)borate ligand; Phenantroline ligand; Metal-ligand bonding situation; Eu3+ complexes; Electronic and luminescent properties; Energy decomposition analysis;
DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands
Keywords: تجزیه تجزیه انرژی; [Ca(H2O)5]2+ cation; Oxo; Aza; Phosphorous and sulfur ligands; Interaction strength; Energy decomposition analysis;
LCu(μ-X)2CuL compounds: An induced cuprophilic interaction
Keywords: تجزیه تجزیه انرژی; Copper; Phosphine; Fluorinated alkoxide; Cuprophilic; Energy decomposition analysis
The versatile ruthenium(II/III) tetraazamacrocycle complexes and their nitrosyl derivatives
Keywords: تجزیه تجزیه انرژی; acn; acetonitrile; 4-acpy; pyridine-4-acetyl; acv; (acyclovir), 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one); am(m)ine; ammine, amine, and/or tetraazamacrocycle; ampy; 2-aminomethylpyridine; [15]aneN4; 1,4,8,12-tetraazacyclopentadecane;
Double hydrogen bond interaction in 7-azaindole complexes with protic solvents
Keywords: تجزیه تجزیه انرژی; 7-Azaindole; Protic solvent; Double hydrogen bond; Atoms in molecules; Natural bond orbital; Aromaticity; Energy decomposition analysis;
Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms
Keywords: تجزیه تجزیه انرژی; Pb(II) complex; Chelating agent; Donor ligands; Interaction affinity; Energy decomposition analysis;
Hydrogen trapping potential of (HF)m (m = 1-8) and (H2O)n (n = 1-10) clusters
Keywords: تجزیه تجزیه انرژی; Hydrogen storage; HF cluster; H2O cluster; Hybrid density functional theory; Energy decomposition analysis; Ab initio molecular dynamics;
Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method
Keywords: تجزیه تجزیه انرژی; Fragment molecular orbital method; DNA; Solvation; Interaction energy; Energy decomposition analysis; ABINIT-MP;
A combined experimental and quantum mechanical investigation on some selected metal complexes of l-serine with first row transition metal cations
Keywords: تجزیه تجزیه انرژی; Metalation of l-serine; Solvent-free synthesis; Ab initio structural study; TD-DFT; Cation binding affinities; Energy decomposition analysis
Addition compounds between carbones, CL2, and main group Lewis acids: A new glance at old and new compounds
Keywords: تجزیه تجزیه انرژی; Bipy; bipyridine; DCM; dichloromethane; DFT; density functional theory; DME; dimethoxyethane; DMSO; dimethylsulfoxide; DMAP; 4-dimethylaminopyridine; Dppm; tetraphenyldiphosphino methane; EDA; energy decomposition analysis; FLP; frustrated Lewis pair; HOM
DFT study on Xâ·(H2O)n=1-10 (X = OH, NO2, NO3, CO3) anionic water cluster
Keywords: تجزیه تجزیه انرژی; Anion; Water cluster; Solvation energy; Energy decomposition analysis; AIM; NBO;
Interactions of small gold clusters, Aun (n = 1-3), with graphyne: Theoretical investigation
Keywords: تجزیه تجزیه انرژی; Graphyne; Gold cluster; Surface sensors; Energy decomposition analysis; Charge transfer;
Attractive Xe-Li interaction in Li-decorated clusters
Keywords: تجزیه تجزیه انرژی; Lithium clusters; Ab initio calculation; Xe gas trapping; Energy decomposition analysis;
Synthesis and structures of cationic bis(arene)rhenium complexes
Keywords: تجزیه تجزیه انرژی; Rhenium; Arene complexes; Sandwich complexes; Energy decomposition analysis
New insights in the bonding regime and ligand field in Wernerian complexes. A density functional study
Keywords: تجزیه تجزیه انرژی; Ligand field theory; Stabilization energy; Density functional theory; Energy decomposition analysis; Orbital effects; Electronegativity equalization
Comparisons of the halogen-bonded and hydrogen-bonded complexes of furan, thiophene and pyridine with Lewis acids (ClF, HCl)
Keywords: تجزیه تجزیه انرژی; Intermolecular interaction; X3LYP; Laplacian properties; Energy decomposition analysis;
Prediction and characterization of the BeXY (X, Y = H, F, Cl, OH)-C6H6 complexes: Multicomponent nonbonded interactions
Keywords: تجزیه تجزیه انرژی; Multicomponent nonbonded interactions; Beryllium; NBO; AIM; Energy decomposition analysis;
Toward rational designing of n-type materials: Theoretical investigations of mer-Alq3 derivatives
Keywords: تجزیه تجزیه انرژی; mer-Alq3; Frontier molecular orbitals; Ionization potential; Electron affinity; Reorganization energies; Energy decomposition analysis;
Linear versus bent bonding in metal-phosphinidene complexes: Theoretical studies of the electrophilic phosphinidene complexes [(Cp)(CO)2MPMe)]+, [(Cp)(CO)3MPMe)]+ (M = Cr, Mo, W)
Keywords: تجزیه تجزیه انرژی; Metal-phosphinidene bonding; DFT; Structure; Energy decomposition analysis
A MP2(full) theoretical investigation on the Ï-halogen interaction between OCBBCO and X1X2 (X1, X2Â =Â F, Cl, Br)
Keywords: تجزیه تجزیه انرژی; Ï-Halogen bond interaction; OCBBCO; Ï-Electron donor; Extrapolated energy; Energy decomposition analysis; Electron density shifts;
Covalent or not? Energy decomposition analysis of metal-metal bonding in alkaline-Earth dimetallocene complexes
Keywords: تجزیه تجزیه انرژی; Metallocenes; Alkaline-Earth metals; Energy decomposition analysis; Metal-metal bonding;
Energy decomposition analysis of methyl derivatives of the meridianal isomer of tris(8-hydroxyquinolino)aluminum (mer-Alq3)
Keywords: تجزیه تجزیه انرژی; Methyl derivatives of mer-Alq3; Frontier molecular orbitals distribution pattern; Energy decomposition analysis; Instantaneous interaction energy;
Push-pull effect on the charge transfer, and tuning of emitting color for disubstituted derivatives of mer-Alq3
Keywords: تجزیه تجزیه انرژی; Organic light-emitting diodes; Mer-Alq3; Energy decomposition analysis; Emitting materials; Reorganization energy; Mobility;
The nature of the metal-nitric oxide bond in the [M(CN)5(NO)]q (MÂ =Â Cr, Mn, Fe, Ru, Os, and Co) and trans-[Ru(NH3)4L(NO)]q (LÂ =Â pyrazine, pyridine, N2, H2O, Clâ, CNâ, NO2-) complexes: A bond-energy decomposition analysis
Keywords: تجزیه تجزیه انرژی; Transition metal complexes; Nitrosyl; Energy decomposition analysis; Bonding energy; Density functional theory;
Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers
Keywords: تجزیه تجزیه انرژی; N-heterocyclic carbene bonding; Group 10 metals; π-Interactions; Energy decomposition analysis; Hirshfeld atomic charge