Keywords: تابع چگالی-کاربردی وابسته به زمان; Intermolecular interactions; Dispersion; Time-dependent density-functional theory; Exact-exchange; Alkane dimer; Alkene dimer; Sigma-stacking; Pi-stacking;
مقالات ISI تابع چگالی-کاربردی وابسته به زمان (ترجمه نشده)
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Keywords: تابع چگالی-کاربردی وابسته به زمان; Molecular dynamics; Methane; Time-dependent density-functional theory; Ellipticity; Dissociation probability
Keywords: تابع چگالی-کاربردی وابسته به زمان; 6-substituted coumarin; Time-dependent density-functional theory; Absorption; Emission; Substituent effect; Large Stokes shift
Keywords: تابع چگالی-کاربردی وابسته به زمان; Protein-pigment interactions; Protein densities; Subsystem density-functional theory; Embedding methods; Time-dependent density-functional theory;
Partial density of states ligand field theory (PDOS-LFT): Recovering a LFT-like picture and application to photoproperties of ruthenium(II) polypyridine complexes
Keywords: تابع چگالی-کاربردی وابسته به زمان; Polypyridine ruthenium complexes; Luminescence; Density-functional theory; Time-dependent density-functional theory; Partial density of states;
Ferroelectric polarization driven optical absorption and charge carrier transport in CH3NH3PbI3/TiO2-based photovoltaic cells
Keywords: تابع چگالی-کاربردی وابسته به زمان; CH3NH3PbI3/TiO2; Perovskites solar cells; Time-dependent density-functional theory; Optical absorption; Charge carrier transport;
The steric effect in the formation of protonated HCOOH
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; Protonated formic acid; Steric effect;
Transient localized electron dynamics simulation during femtosecond laser tunnel ionization of diamond
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; Tunnel ionization; Electron dynamics;
Scattering of a proton with the Li4 cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; Non-adiabatic molecular dynamics; Ion-cluster collisions;
Time-dependent transition density matrix
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; Excitons; Transition density matrix;
Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; One-body density matrix; Solvable model systems; Adiabatic functionals;
Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; Exchange-correlation kernel; Adiabatic approximation; Frequency dependence; Many-body perturbation theory; Excited states; Organic chromophores;
turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Keywords: تابع چگالی-کاربردی وابسته به زمان; Time-dependent density-functional theory; Density-functional perturbation theory; Quantum ESPRESSO; Optical spectra; Linear response; Liouville equation; Lanczos method;
Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses
Keywords: تابع چگالی-کاربردی وابسته به زمان; Quantum optimal control theory; Time-dependent density-functional theory;
Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans
Keywords: تابع چگالی-کاربردی وابسته به زمان; Formazans; IR; UV–vis spectroscopy; Substituent effect; Density-functional theory; Time-dependent density-functional theory
Theoretical study of orientation-dependent multiphoton ionization of polyatomic molecules in intense ultrashort laser fields: A new time-dependent Voronoi-cell finite difference method
Keywords: تابع چگالی-کاربردی وابسته به زمان; Voronoi-cell finite difference method; Multiphoton ionization; Orientation dependence; Polyatomic molecules; Strong-field dynamics; Attosecond; Time-dependent density-functional theory; Nitrogen; Water; VFD; TDVFD; MPI; TDDFT; N2; H2O;
Time-dependent density-functional theory for molecules and molecular solids
Keywords: تابع چگالی-کاربردی وابسته به زمان; Density-functional theory; Time-dependent density-functional theory; Excited states; Optical properties;
Embedded metal cluster in strong laser fields
Keywords: تابع چگالی-کاربردی وابسته به زمان; 36.40.Gk; 36.40.Mr; 36.40.Sx; 36.40.Vz; 61.46.BcMetal clusters; Rare gas matrix; Strong laser fields; Energy transport; Coulomb explosion; Pump–probe analysis; Time-dependent density-functional theory; Polarization potentials
Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
Keywords: تابع چگالی-کاربردی وابسته به زمان; Diarylethenes; Photochromism; Time-dependent density-functional theory; Absorption spectra
Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO2 and cuprous oxide Cu2O
Keywords: تابع چگالی-کاربردی وابسته به زمان; Photoemission; Optical absorption; Electron energy-loss spectroscopy; Time-dependent density-functional theory; Ab initio electronic spectra
On the role of second number-conserving functional derivatives
Keywords: تابع چگالی-کاربردی وابسته به زمان; 02.30.Sa; 02.30.Xx; 31.15.Ew; 71.15.Mb; Constrained functional differentiation; Number conservation; Second derivatives; Time-dependent density-functional theory; Kohn-Sham potential;
Kinetic excitation of solids: The concept of electronic friction
Keywords: تابع چگالی-کاربردی وابسته به زمان; 79.20.Ap; 79.75.+gEnergy dissipation; Electronic stopping power; Time-dependent density-functional theory
Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint
Keywords: تابع چگالی-کاربردی وابسته به زمان; Excitation energies; Time-dependent density-functional theory; Charge-density fitting; Resolution-of-the-identity;
Electronic and optical properties of functionalized carbon chains with the localized Hartree-Fock and conventional Kohn-Sham methods
Keywords: تابع چگالی-کاربردی وابسته به زمان; Polyynes; Cumulenes; Band gaps; Excitation energies; Density-functional theory; Time-dependent density-functional theory; Exact exchange method; Localized Hartree-Fock method;
Evaluation of a new copper(II)-curcumin complex as superoxide dismutase mimic and its free radical reactions
Keywords: تابع چگالی-کاربردی وابسته به زمان; SOD; superoxide dismutase; DMSO; dimethyl sulfoxide; SCE; standard calomel electrode; NHE; normal hydrogen electrode; EPR; electron paramagnetic resonance; TG-DTA; thermogravimetry and differential thermal analysis; NBT; nitroblue tetrazolium; DPPH; 2,2â