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The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes
ABSTRACT The Time Dependent Discrete Variable Representation (TDDVR) method was
initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions …
initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions …
A beyond Born–Oppenheimer treatment of C6H6+ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete …
We employ theoretically “exact” and numerically “accurate” Beyond Born–Oppenheimer
(BBO) treatment to construct diabatic potential energy surfaces (PESs) of the benzene …
(BBO) treatment to construct diabatic potential energy surfaces (PESs) of the benzene …
Beyond Born–Oppenheimer based diabatic surfaces of 1, 3, 5-C 6 H 3 F 3+ to generate the photoelectron spectra using time-dependent discrete variable …
In this article, Beyond Born–Oppenheimer (BBO) treatment is implemented to construct
diabatic potential energy surfaces (PESs) of 1, 3, 5-C6H3F3+ over a series [eighteen (18)] of …
diabatic potential energy surfaces (PESs) of 1, 3, 5-C6H3F3+ over a series [eighteen (18)] of …
Jahn–Teller Effect in Orthorhombic Manganites: Ab Initio Hamiltonian and Roto-vibrational Spectrum
For the first time, using three different electronic structure methodologies, namely, CASSCF,
RS2c, and MRCI (SD), we construct ab initio adiabatic potential energy surfaces (APESs) …
RS2c, and MRCI (SD), we construct ab initio adiabatic potential energy surfaces (APESs) …
The Jahn–Teller and pseudo-Jahn–Teller effects in the propyne radical cation
The Jahn–Teller (JT) and pseudo-Jahn–Teller (PJT) effects in the 2E, Ã2E and 2A1
electronic states of the propyne radical cation are investigated with the aid of ab initio …
electronic states of the propyne radical cation are investigated with the aid of ab initio …
Multi-state multi-mode nuclear dynamics on three isomers of C 6 H 4 F+ 2 using parallelized TDDVR approach
We have performed molecular dynamics on the three isomers of the difluorobenzene radical
cation (C6H4F+ 2) after excitation from the ground state to a specific higher electronically …
cation (C6H4F+ 2) after excitation from the ground state to a specific higher electronically …
A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation
We explore the workability of a parallelized algorithm of time‐dependent discrete variable
representation (TDDVR) methodology formulated by involving “classical” trajectories on …
representation (TDDVR) methodology formulated by involving “classical” trajectories on …
Effect of Surface Modes on the Six-Dimensional Molecule–Surface Scattering Dynamics of H2–Cu(100) and D2–Cu(111) Systems
We include the phonon modes originating from the three layers of Cu (100)/Cu (111) surface
atoms on the dynamics of molecular [H2 (v, j)/D2 (v, j)] degrees of freedom (DOFs) through a …
atoms on the dynamics of molecular [H2 (v, j)/D2 (v, j)] degrees of freedom (DOFs) through a …
The effect of phonon modes on the H 2 (v, j)/D 2 (v, j)–Cu (1nn) scattering processes
We include the effect of the phonon modes originating from the three layers of Cu (1nn)
surface atoms on the dynamics of incoming molecular [H2 (v, j)/D2 (v, j)] degrees of freedom …
surface atoms on the dynamics of incoming molecular [H2 (v, j)/D2 (v, j)] degrees of freedom …
Surface temperature effect on the scattering of D2 (v= 0, j= 0)-Cu (111) system
We perform four-dimensional (4D⊗ 2D) as well as six-dimensional (6D) quantum dynamics
on a parametrically time-and temperature-dependent effective Hamiltonian for D 2 (v, j)-Cu …
on a parametrically time-and temperature-dependent effective Hamiltonian for D 2 (v, j)-Cu …