Keywords: سطوح انرژی بالقوه; Ab initio; Potential energy surfaces; Reduced dimensionality; Quantum reaction dynamics; Kinetics;
مقالات ISI سطوح انرژی بالقوه (ترجمه نشده)
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Keywords: سطوح انرژی بالقوه; Ortho-bromobenzophenone crystal; Potential energy surfaces; Phosphorescence spectra; Excitation spectra; Emission scenario;
Keywords: سطوح انرژی بالقوه; Empirical potentials; Gold clusters; Potential energy surfaces;
Keywords: سطوح انرژی بالقوه; Atoms in molecules; Weak interactions; Non-covalent bonds; Hydrogen bonds; Potential energy surfaces; Electron density topology;
Keywords: سطوح انرژی بالقوه; Potential energy surfaces; Cyclic silanes; Theoretical calculations; Far-infrared spectra; Hindered pseudorotation;
Keywords: سطوح انرژی بالقوه; Coupled-cluster theory; Equation-of-motion coupled-cluster methods; Completely renormalized equation-of-motion coupled-cluster approaches; Excited electronic states; Potential energy surfaces; Water dissociation;
Keywords: سطوح انرژی بالقوه; Fluoroarene radical anions; Potential energy surfaces; Pseudorotation; C–F bond cleavage; Regioselectivity
Potential energy surfaces of the low-lying electronic states of the Liâ¯+â¯LiCs system
Keywords: سطوح انرژی بالقوه; Potential energy surfaces; Li2Cs; Triatomic system; Atom-molecule collisions; Three-body nonadditive forces;
Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,Nâ²-bis(salicylidene)-p-phenylenediamine (p-BSP)
Keywords: سطوح انرژی بالقوه; ESIPT; TDDFT; Intramolecular hydrogen bond; Potential energy surfaces; Proton transfer mechanism;
Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands
Keywords: سطوح انرژی بالقوه; Ar-CO2 complex; Potential energy surfaces; Intermolecular vibrational modes; Fundamental band; Combination bands;
Theoretical studies of Ar-AgX (Xâ¯=â¯F, Cl, Br, I) complexes: Potential energy surfaces, intermolecualr vibrations and microwave spectra
Keywords: سطوح انرژی بالقوه; Ar-AgX complexes; Potential energy surfaces; Intermolecular vibrations; Transition frequencies; Spectroscopic constants;
Energy-switching potential energy surface for ground-state C3
Keywords: سطوح انرژی بالقوه; C3; Potential energy surfaces; Energy switching; Rovibrational spectroscopy;
TDDFT study on excited state intramolecular proton transfer mechanism in 2-amino-3-(2â²-benzazolyl)-quinolines
Keywords: سطوح انرژی بالقوه; Intramolecular proton transfer; Deactivation mechanism; Hydrogen bond; Potential energy surfaces;
Ab initio investigations of the binary complexes Rg-IBr (Rgâ¯=â¯He, Ne, Ar, Kr, Xe)
Keywords: سطوح انرژی بالقوه; Rg-IBr; Potential energy surfaces; Equilibrium parameters; Intermolecular vibrational states; Transition frequencies; Spectroscopic constants;
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH
Keywords: سطوح انرژی بالقوه; Quantum molecular dynamics; MCTDH; Potential energy surfaces; Monte Carlo methods;
Theoretical study on excited state intramolecular proton transfer process of 2,5-bis(benzoxazol-2-yl) thiophene-3,4-diol
Keywords: سطوح انرژی بالقوه; Hydrogen bond; Excited-state intramolecular proton transfer; TD-DFT; Potential energy surfaces;
Theoretical investigation of excited-state single and double proton transfer mechanisms for 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol
Keywords: سطوح انرژی بالقوه; Excited-state double proton transfer mechanisms; Hydrogen bond strengthening; Potential energy surfaces; Electronic spectra simulation; Intramolecular charge transfer;
GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces
Keywords: سطوح انرژی بالقوه; Genetic algorithm; Potential energy surfaces; Intermolecular potentials; Force field parameterization; Specific reaction parameters;
Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies
Keywords: سطوح انرژی بالقوه; Rg-BrCl; Potential energy surfaces; Equilibrium parameters; Vibrational states; Transition frequencies; Spectroscopic constants;
A three-dimensional He-CO potential energy surface with improved long-range behavior
Keywords: سطوح انرژی بالقوه; Potential energy surfaces; He-CO; Low-energy scattering;
Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent
Keywords: سطوح انرژی بالقوه; Hydrogen bond; ESIPT; TICT; Frontier molecular orbitals; Potential energy surfaces;
Multi-modal fission in collinear ternary cluster decay of 252Cf(sf,âfff)
Keywords: سطوح انرژی بالقوه; Fission; Potential energy surfaces; Ternary fission; Multi-modal fission;
Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3
Keywords: سطوح انرژی بالقوه; Crigee intermediate; Potential energy surfaces; NO3 isotope effects;
Ab initio potential energy and dipole moment surfaces of the Fâ(H2O) complex
Keywords: سطوح انرژی بالقوه; Potential energy surfaces; Anharmonic vibrations; Ab initio calculations; Complexes; Hydrogen bonding; IR spectra;
True ternary fission, the collinear decay into fragments of similar size in the 252Cf(sf) and 235U(nth, f) reactions
Keywords: سطوح انرژی بالقوه; Fission; Potential energy surfaces; Ternary fission
First-principles simulations of vibrational states and spectra for H5+ and D5+ clusters using multiconfiguration time-dependent Hartree approach
Keywords: سطوح انرژی بالقوه; Vibrational quantum dynamics; Potential energy surfaces; Electronic structure calculations
Study on photophysical properties and prototropic equilibria of trans-2-[4-(N,N-dimethylaminostyryl)]pyridine
Keywords: سطوح انرژی بالقوه; Intramolecular charge transfer fluorescence; Donor–acceptor twisting; Ground state acidity constant; Excited state acidity constant; Potential energy surfaces; Density functional theory
Numerical search of discontinuities in self-consistent potential energy surfaces
Keywords: سطوح انرژی بالقوه; Self-consistent methods; Potential energy surfaces; Total binding energy; HFB
The oxidation mechanism of polychlorinated dibenzo-p-dioxins under the atmospheric conditions – A theoretical study
Keywords: سطوح انرژی بالقوه; Dibenzo-p-dioxins; Atmospheric oxidation mechanism; Potential Energy Surfaces; PCDD-OH adducts
A theoretical characterization of multiple isomers of the He2I2 complex
Keywords: سطوح انرژی بالقوه; Van der Waals clusters; Electronic structure calculations; Potential energy surfaces; Quantum bound state calculations;
Excited state potential energy surfaces of bistridentate RuII complexes - A TD-DFT study
Keywords: سطوح انرژی بالقوه; RuII complexes; Time-dependent density functional theory; Potential energy surfaces; Excited state lifetimes;
First principle study of proton transfer in the green fluorescent protein (GFP): Ab initio PES in a cluster model
Keywords: سطوح انرژی بالقوه; Green fluorescent protein; Proton chain transfer; CASSCF; Potential energy surfaces;
Quantum chemical studies of photochromic properties of benzoxazine compound
Keywords: سطوح انرژی بالقوه; Photochromism; Electronic excited states; Potential energy surfaces; Quantum chemical computations;
Formaldehyde oxidation on the Pt/TiO2(101) surface: A DFT investigation
Keywords: سطوح انرژی بالقوه; Formaldehyde oxidation; Pt/TiO2(101); Potential energy surfaces; Energy barrier analysis; Density function theory
Classical dynamics study of atomic oxygen over graphite (0Â 0Â 0Â 1) with new interpolated and analytical potential energy surfaces
Keywords: سطوح انرژی بالقوه; Classical trajectories; OÂ +Â graphite; Potential energy surfaces; DFT calculations; Atomic adsorption; Atomic reflection;
Atmospheric oxidation mechanisms of polychlorinated dibenzo-p-dioxins are different from those of benzene and dibenzofuran: A theoretical prediction
Keywords: سطوح انرژی بالقوه; Dibenzo-p-dioxin; 2,3,7,8-TCDD; Atmospheric oxidation mechanism; Potential energy surfaces
Reaction of acetaldehyde with zirconium: A density functional theoretical study
Keywords: سطوح انرژی بالقوه; Theoretical chemistry; Density functional calculations; Potential energy surfaces; Zirconium; Acetaldehyde;
The rate constants of the HÂ +Â FO reaction and its isotope variant on two electronic states
Keywords: سطوح انرژی بالقوه; Rate constants; HÂ +Â FO; Integral cross sections; Potential energy surfaces;
Theoretical study of activation of the C-H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
Keywords: سطوح انرژی بالقوه; Density function theory (DFT); Potential energy surfaces; Minimum-energy crossing point (MECP); Spin-orbit coupling (SOC);
Unimolecular reactivity upon collision of uracil-Ca2+ complexes in the gas phase: Comparison with uracil-M+ (MÂ =Â H, alkali metals) and uracil-M2+ (MÂ =Â Cu, Pb) systems
Keywords: سطوح انرژی بالقوه; Nanoelectrospray/mass spectrometry; DFT calculations; Unimolecular reactivity upon collision; Calcium; Uracil; Potential energy surfaces;
Quasiclassical trajectory calculations of the HÂ +Â O2 and OÂ +Â OH reactions on spectroscopically accurate modified DMBE IV PESs
Keywords: سطوح انرژی بالقوه; Potential energy surfaces; Hydroperoxyl radical; Vibro-rotational spectra; Reaction dynamics;
How H2 can be formed by the interaction of Al atoms with a few water molecules: A theoretical study
Keywords: سطوح انرژی بالقوه; H2 generation; Al hydroxides; Potential energy surfaces; Catalysis; Al reactivity; Water clusters;
Singlet and triplet state dynamics of charge and hydride transfer reactions of OD+ (X3Σ−) with propyne
Keywords: سطوح انرژی بالقوه; Ion–molecule reactions; Charge transfer; Hydride transfer; Potential energy surfaces; Intersystem crossing
A quantum modeling of the chemistry of LiH+ with He from ab initio calculations: Ionic reactions in He nanodroplets
Keywords: سطوح انرژی بالقوه; Helium droplets; Potential energy surfaces; Quantum chemistry calculations; Reactive minimum energy paths
Runwien: a text-based interface for the WIEN package
Keywords: سطوح انرژی بالقوه; 07.05.Bx; 31.15.ae; 71.15.-mFull-potential LAPW; WIEN2k; Scripting languages; Potential energy surfaces; Topological analysis
A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the H2S(1Aâ²) potential energy surface
Keywords: سطوح انرژی بالقوه; Coupled-cluster calculations; Potential energy surfaces; Multireference configuration interaction calculations; H2S;
Photodissociation of OBrO through the excited 22Aâ³(12A2) electronic state: Theoretical prediction of the absorption cross-section
Keywords: سطوح انرژی بالقوه; Ab initio calculations; Potential energy surfaces; Excited electronic states; Photodissociation; Wave-packet calculations; Absorption cross-sections;
On the photodissociation of ozone in the range of 5-9Â eV
Keywords: سطوح انرژی بالقوه; Ozone; Photodissociation; Potential energy surfaces;
Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface
Keywords: سطوح انرژی بالقوه; Potential Energy Surfaces; Ensembles of Feed-Forward Neural Networks; Ethanol adsorption on Au(1 1 1)
Wavelength-independent ultrafast dynamics and coherent oscillation of a metal-carbon stretch vibration in photodissociation of Cr(CO)6 in the region of 270-345Â nm
Keywords: سطوح انرژی بالقوه; Conical intersections; Coherent oscillations; Femtochemistry; Jahn-Teller effect; Kasha rule; Potential energy surfaces; Pseudorotation;