Keywords: خوشه ترکیبی; Coupled cluster; Effective Hamiltonian; Configurational space; Magnetic model system;
مقالات ISI خوشه ترکیبی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: خوشه ترکیبی; Multireference; Equation of motion; Coupled cluster; Magnetic model systems;
Keywords: خوشه ترکیبی; Composite methods; ccCA; Coupled cluster; Extrapolation; Complete basis set limit; Convergence behavior;
Keywords: خوشه ترکیبی; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: خوشه ترکیبی; Neutron drop; Ab initio; Chiral Hamiltonian; No-core shell model; Importance truncation; Coupled cluster
Keywords: خوشه ترکیبی; Organotin; Density functional theory; Coupled cluster; Bond dissociation energies;
Keywords: خوشه ترکیبی; DFT; Coupled cluster; Multi-reference MP2; Adsorption; Gold; Thiol;
Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts
Keywords: خوشه ترکیبی; Inverse catalyst; methanol; CO2; Renewable energy; hydrogenation; DFT; Coupled cluster;
Permanent electric dipole moments of PtX (XÂ =Â H, F, Cl, Br, and I) by the composite approach
Keywords: خوشه ترکیبی; Permanent electric dipole moment; Coupled cluster; Complete basis set; Composite approach; Spin-orbit coupling;
Excited electronic states of MnO4â: Challenges for wavefunction and density functional response theories
Keywords: خوشه ترکیبی; Electron correlation; Metal complexes; Coupled cluster; (TD)-DFT, RASSCF; Permanganate ion;
Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
Keywords: خوشه ترکیبی; Multireference; Coupled cluster; Electronic excited states; Atomic spectra;
A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules
Keywords: خوشه ترکیبی; Pair natural orbitals; Excited states; ADC(2)-x; Coupled cluster; Double excitations;
SORCI for photochemical and thermal reaction paths: A benchmark study
Keywords: خوشه ترکیبی; CI; configuration interaction; DDCI; difference-dedicated configuration interaction; SORCI; Spectroscopy ORiented Configuration Interaction; CASSCF; complete active space self-consistent field; CASPT2; complete active space second order perturbation theor
Multireference coupled cluster study of the oxyallyl diradical
Keywords: خوشه ترکیبی; Multireference methods; Coupled cluster; Brillouin-Wigner; Mukherjee; Oxyallyl diradical;
Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers
Keywords: خوشه ترکیبی; Coupled Cluster; Perturbation Theory; Magnetic lattices; Heisenberg Hamiltonians;
Native hydrogen bonding network of the photoactive yellow protein (PYP) chromophore: Impact on the electronic structure and photoinduced isomerization
Keywords: خوشه ترکیبی; Photoactive yellow protein; PYP chromophore; Excited states; Trans-cis isomerization; Hydrogen bonds; Ab initio; Coupled cluster; PES;
Theoretical calculations on the hydrogen elimination of ethene with chemical accuracy
Keywords: خوشه ترکیبی; Ethylene; Acetylene; Thermal decomposition; Coupled cluster; Complete basis set;
Studies on tautomerism: Benchmark quantum chemical calculations on formamide and formamidine
Keywords: خوشه ترکیبی; Tautomerism; Proton transfer; Transition state barrier; Ab initio quantum chemistry; Coupled cluster
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
Keywords: خوشه ترکیبی; NWChem; DFT; Coupled cluster; QMMM; Plane wave methods
Calculated spectroscopic properties for C12Hâ and HC11N, molecules of astrochemical interest
Keywords: خوشه ترکیبی; Interstellar anions; Coupled cluster; Rotational and centrifugal distortion constants; Vibrational wavenumbers; Infrared intensities;
Coupled cluster calculations for (potential) interstellar anions: The C2nH− series (n = 2–6)
Keywords: خوشه ترکیبی; Interstellar anions; Coupled cluster; Equilibrium structures; Electric dipole moments; Spectroscopic constants
Inversion, internal rotation, and nitrogen nuclear quadrupole coupling of p-toluidine as obtained from microwave spectroscopy and ab initio calculations
Keywords: خوشه ترکیبی; Microwave spectroscopy; Aniline; Quadrupole coupling; NQCC; Inversion; Internal rotation; Coupled cluster; ab initio; High resolution;
The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra
Keywords: خوشه ترکیبی; Electronic circular dichroism; Coupled cluster; Density-functional theory; Coulomb-attenuated functionals;
The proton-bound complex Clââ¯H-CCl3: A high-level theoretical study
Keywords: خوشه ترکیبی; Anharmonicity; Anionic complexes; Coupled cluster; Hydrogen bond; IR intensities;
Accurate calculation of vibrational frequencies in excited states with the full EOM-CCSDT method
Keywords: خوشه ترکیبی; Coupled cluster; Equation-of-motion; Connected triple excitations; Vibrational frequency; Equilibrium geometry; Vertical excitation energies; Adiabatic excitation energies;
Effects of strong electron correlations in Ti8C12 Met-Car
Keywords: خوشه ترکیبی; Metallocarbohedryne; Strong electron correlation; Multireference configuration interaction; Coupled cluster;
What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix?
Keywords: خوشه ترکیبی; Coupled cluster; Excited states;