Pages that link to "Q45289653"

The following pages link to Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules (Q45289653):

Displaying 30 items.

• Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration. (Q33613933) (← links)
• Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins (Q35612140) (← links)
• Computing vibrational spectra from ab initio molecular dynamics (Q38082326) (← links)
• Trajectory-based nonadiabatic dynamics with time-dependent density functional theory. (Q38102651) (← links)
• Ab initio non-adiabatic molecular dynamics. (Q38143635) (← links)
• Analytical gradients for excitation energies from frozen-density embedding (Q39903549) (← links)
• Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods (Q43225915) (← links)
• Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model (Q45149467) (← links)
• Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry. (Q46221693) (← links)
• Accurate ab initio density fitting for multiconfigurational self-consistent field methods (Q46485746) (← links)
• Study of 7-azaindole in its first four singlet states. (Q46612058) (← links)
• Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules (Q46816967) (← links)
• The molecular symmetry and electronic spectroscopy of 7-azaindole dimer: its proton-transfer channels. (Q46879071) (← links)
• Troubleshooting time-dependent density-functional theory for photochemical applications: oxirane (Q46917256) (← links)
• Ultrafast dynamics of UV-excited trans- and cis-ferulic acid in aqueous solutions. (Q47627084) (← links)
• Evidence for excited state intramolecular charge transfer in benzazole-based pseudo-stilbenes. (Q50244246) (← links)
• Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: how to quickly parallelize legacy code (Q51017492) (← links)
• The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties (Q51045211) (← links)
• Time-dependent density functional theory of open quantum systems in the linear-response regime (Q51600445) (← links)
• First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance (Q51613952) (← links)
• The ab initio calculation of molecular electric, magnetic and geometric properties (Q51621923) (← links)
• Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation (Q51692739) (← links)
• A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets (Q51860765) (← links)
• Pseudospectral time-dependent density functional theory (Q51890835) (← links)
• Theoretical study of structural and optical properties of noble metal cluster-dipeptide hybrids at defect centers of MgO. (Q52889991) (← links)
• Calculating excited state properties using Kohn-Sham density functional theory. (Q53340256) (← links)
• Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins (Q57771346) (← links)
• Electron correlation methods based on the random phase approximation (Q58685523) (← links)
• Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides (Q62099176) (← links)
• Assessment of TD‐DFT‐ and TD‐HF‐based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates (Q83836442) (← links)