Keywords: پتانسیل الکترواستاتیک; Al-Cu alloy; Precipitation; Aging; Electrostatic potential; Vacancy;
مقالات ISI پتانسیل الکترواستاتیک (ترجمه نشده)
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Keywords: پتانسیل الکترواستاتیک; Electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: پتانسیل الکترواستاتیک; Charge-inverted hydrogen bond; CIHB; Hydride; Carbene; Singlet; Triplet; QTAIM; NBO; Orbitals; Electrostatic potential;
Keywords: پتانسیل الکترواستاتیک; QM/MM; quantum mechanics/molecular mechanics; XB; halogen bonding; X; halogen; D; donor group; A; acceptor group; ESP; electrostatic potential; HB; hydrogen bonding; PDB; protein data bank; DFT; density functional theory; RESP; restrained electrostatic po
Keywords: پتانسیل الکترواستاتیک; Hirshfeld surface; Charge density; Gradient vector field; Electrostatic potential; Dipole moment;
Keywords: پتانسیل الکترواستاتیک; Evolutionary history; Positive selection; Virtual mutation; Molecular modification; Sesquiterpenoids; STS; Sesquiterpene synthase; AsSTS; Aquilaria sinensis sesquiterpene synthase; GhDCS; Gossypium hirsutum (+)-δ-cadinene synthase; AaADS; Artemisia annua
Keywords: پتانسیل الکترواستاتیک; Electron holography; Electric biasing; Ferroelectric; Electrostatic potential;
Keywords: پتانسیل الکترواستاتیک; Poisson solver; Density-Functional-Theory; Electrostatic potential; Ab-initio;
A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid
Keywords: پتانسیل الکترواستاتیک; GA; Gallic acid; DFT; density functional theory; NBO; Natural Bond Orbital; ESP; electrostatic potential; SDF; standard data file; GJF; Gaussian Job File; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied Molecular Orbital; AIP; Adiabatic
Keywords: پتانسیل الکترواستاتیک; Cooperativity; Charge-transfer; Electrostatic potential; NBO; C5H5B;
Keywords: پتانسیل الکترواستاتیک; Electrostatic potential; Finite element analysis; Ion balance; Multiple ion receiving plates;
Keywords: پتانسیل الکترواستاتیک; 1H NMR; Vibrational frequency; NCI-RDG surfaces; Electrostatic potential; Hydrogen bonding; Electrochemical stability;
Keywords: پتانسیل الکترواستاتیک; Electrostatic potential; Fraction of free counterions; Cell model; Poly(thiophen-3-ylacetic acid);
Keywords: پتانسیل الکترواستاتیک; Alzheimer's disease; Caspase-3 inhibitors; Molecular docking; MD simulations; Rational drug design; AD; Alzheimer's disease; Aβ; amyloid-β; ESP; electrostatic potential; GAFF; General Amber Force Field; GSAP; gamma secretase activating protein; MD; mole
Keywords: پتانسیل الکترواستاتیک; Cation-anion binding; Hydrogen bonding; Van der Waals interactions; NCI-RDG surfaces; Electrostatic potential; Frequency shift;
Keywords: پتانسیل الکترواستاتیک; Fractional dimensional space; Non-integer dimensional space; Laplace's equation; Fractal media; Electrostatic potential
Keywords: پتانسیل الکترواستاتیک; Nonequilibrium spin-polarized transport; Thermoelectric effect; Electrostatic potential; Nonequilibrium Green function;
Keywords: پتانسیل الکترواستاتیک; Complex phase; Turbidity; Dynamic light scattering; Nuclear magnetic resonance; Electrostatic potential;
Keywords: پتانسیل الکترواستاتیک; Nuclear batteries; Radioisotope heater units; Electrostatic potential;
Keywords: پتانسیل الکترواستاتیک; Electrostatic potential; Coulomb interaction; Uniformly charged cube
Keywords: پتانسیل الکترواستاتیک; Cartesian multipole; lattice; electrostatic potential; energy
Keywords: پتانسیل الکترواستاتیک; 35N25; 53C21; 35B06; 31B15Overdetermined boundary value problems; Conformal geometry; Electrostatic potential; Splitting theorem
Keywords: پتانسیل الکترواستاتیک; Graphene/metal planar junction; First-principles calculation; Transmission minimum; Work function difference; Electrostatic potential
Keywords: پتانسیل الکترواستاتیک; Electron holography; Ionic liquid; Electron irradiation; Electrostatic potential; Charge;
Keywords: پتانسیل الکترواستاتیک; Charge regulation; Electrostatic potential; Nanochannels; Ionic conductivity
Keywords: پتانسیل الکترواستاتیک; Quantum chemical calculations; Phosphonium ionic liquids; Electrostatic potential; Vibrational frequencies; Electronic transitions
Keywords: پتانسیل الکترواستاتیک; Halogen bond; Crystal engineering; Molecular recognition; Electrostatic potential; Co-crystallization; Hierarchy
Keywords: پتانسیل الکترواستاتیک; Back-projection; Weighting filter; Missing wedge; Electron tomography; Electrostatic potential;
Keywords: پتانسیل الکترواستاتیک; Poly (p-phenylene benzobisoxazole); Charge distribution; Electrostatic potential; Deformation electron density;
Keywords: پتانسیل الکترواستاتیک; SPs; synthetic progestins; MPA; medroxyprogesterone acetate; MGA; megestrol acetate; CLA; chlormadinone acetate; NET; norethisterone; NED; norethynodrel; LNG; levonorgestrel; PR; progesterone receptor; mA; monomer A; mB; monomer B; EB; estradiol benzoate;
Keywords: پتانسیل الکترواستاتیک; Electrostatic filters; Electrostatic potential; Corona discharge; Non-woven fabrics; Transparency evaluation;
Keywords: پتانسیل الکترواستاتیک; Vortex breakdown; Magnetic field; Collocation spectral method; Electrostatic potential;
Keywords: پتانسیل الکترواستاتیک; Hydrophobic substituent constant; Electrostatic potential; Structural descriptor; QSPR; Rekker’s fragment constan
In silico investigation of the molecular effects caused by R123H variant in secretory phospholipase A2-IIA associated with ARDS
Keywords: پتانسیل الکترواستاتیک; Molecular dynamics simulation; sPLA2; PLA2G2A gene; Molecular modelling; Electrostatic potential;
Synthesis, structural exploration and Hirshfeld surface analysis of a novel bioactive heterocycle: (4-(6-Fluorobenzo[d]isoxazol-3-yl) piperidin-1-yl)(morpholino)methanone
Keywords: پتانسیل الکترواستاتیک; Piperidine; Morpholine; Anti-proliferative; Intermolecular interactions; Hirshfeld surface; Electrostatic potential;
Synthesis, crystal structures and Hirshfeld surface studies of chalcone derivatives: (2E)-1-(4-2, 4-Dichlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one and (2E)-1-(4-Fluorophenyl)-3-[4-(propan-2-yl) phenyl] prop-2-en-1-one
Keywords: پتانسیل الکترواستاتیک; Chalcones; Single crystal; Hirshfeld surface; Electrostatic potential; Finger print plots;
Structural elucidation and Hirshfeld surface analysis of a novel pyrazole derivative: 3-(Benzo[d][1,3]dioxol-5-yl)-1-(3-chlorophenyl)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole
Keywords: پتانسیل الکترواستاتیک; Pyrazoles; X-ray diffraction; Intermolecular Interactions; Hirshfeld surface; Electrostatic potential;
Influence of intramolecular hydrogen bonding interaction on the molecular properties of N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study
Keywords: پتانسیل الکترواستاتیک; Organic crystals; Intramolecular hydrogen bonding; Emission; Electrostatic potential; CHELPG atomic charges; Hyperpolarizability;
Binding interactions of halogenated bisphenol A with mouse PPARα: In vitro investigation and molecular dynamics simulation
Keywords: پتانسیل الکترواستاتیک; Fluorescence polarization; Electrostatic potential; Molecular docking; Halogenated bisphenol A; Peroxisome proliferator-activated receptor α;
Halogen bond in high-performance liquid chromatography enantioseparations: Description, features and modelling
Keywords: پتانسیل الکترواستاتیک; Alcohols; Bipyridines; Electrostatic potential; Halogen bond; Molecular dynamic; Polysaccharide-based chiral stationary phases;
Heteroatom-doped nanoporous carbon derived from MOF-5 for CO2 capture
Keywords: پتانسیل الکترواستاتیک; MOF-5; Nanoporous carbon; CO2; Capture; Hydrogen-bonding interactions; Acid-base interactions; Electrostatic potential;
Synthesis, spectroscopic characterization (FT-IR, FT-Raman, and NMR), quantum chemical studies and molecular docking of 3-(1-(phenylamino)ethylidene)-chroman-2,4-dione
Keywords: پتانسیل الکترواستاتیک; Coumarin; NBO; Electrostatic potential; FTIR; NMR; Molecular docking;
Nature of the electrochemical HClO4/Pt(111) interface
Keywords: پتانسیل الکترواستاتیک; Electrochemsitry; Electrode-electrolyte interface; Density functional theory; Perchloric acid; Electrostatic potential;
Characterization of non-classical CBrâ¯Ï interactions in (E)-1,3-dibromo-5-(2-(ferrocenyl)vinyl)benzene and related derivatives of ferrocene
Keywords: پتانسیل الکترواستاتیک; Halogen bond; Hydrogen bond; Ï-hole; Ferrocene; Intermolecular interactions; Electrostatic potential;
Topology of molecular electron density and electrostatic potential with DAMQT
Keywords: پتانسیل الکترواستاتیک; Electron density; Electrostatic potential; Electric field; MED and MESP topology; Critical points search; Hellmann-Feynman forces; Density deformations;
A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni
Keywords: پتانسیل الکترواستاتیک; Single-walled carbon nanotubes; Natural bond orbital analysis; Electrostatic potential; Atomic charge analysis; Bond order analysis;
Theoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol
Keywords: پتانسیل الکترواستاتیک; Organocatalyst; CO2 transformation; Methanol; Nucleophilicity; NICS-XY scan; Electrostatic potential;
Structural, spectral and NBO analysis of 3-(1-(3-hydroxypropylamino)ethylidene)chroman-2,4-dione
Keywords: پتانسیل الکترواستاتیک; Coumarine; NBO; Electrostatic potential; FTIR; NMR; Molecular docking;
Synthesis, molecular structure and vibrational analysis of D-D-A based carbazole decorated phenothiazine-3-carbaldehyde: Experimental (FT-IR, UV and NMR) and density functional theory (DFT) calculations
Keywords: پتانسیل الکترواستاتیک; Carbazole; Phenothiazine; Vibrational analysis; HOMO-LUMO; Electrostatic potential;
A theoretical evidence for cooperative enhancement in aerogen-bonding interactions: Open-chain clusters of KrOF2 and XeOF2
Keywords: پتانسیل الکترواستاتیک; Noncovalent interaction; Aerogen bond; Electrostatic potential; Cluster; Cooperativity;