Related references
Note: Only part of the references are listed.Predicting Intersystem Crossing Rates with AIMS-DFT Molecular Dynamics
Dmitry A. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Incorporating spin-orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil
Jun-Xin Duan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Nonadiabatic dynamics: The SHARC approach
Sebastian Mai et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Excitation energies with spin-orbit couplings using equation-of-motion coupled-cluster singles and doubles eigenvectors
Denis Bokhan et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
Marek Pederzoli et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
Xing Gao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Organic Photoredox Catalysis
Nathan A. Romero et al.
CHEMICAL REVIEWS (2016)
Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment
Zhanli Cao et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
Basile F. E. Curchod et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations
Amber Jain et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2
Dmitry A. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
Marco Marazzi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping
Sebastian Mai et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation
F. Franco de Carvalho et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
Evgeny Epifanovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
Ganglong Cui et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations
Garrett A. Meek et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules
Tammie Nelson et al.
CHEMICAL PHYSICS LETTERS (2013)
Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles
Shervin Fatehi et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence
Qi Ou et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Magnetic Field Effects on Triplet-Triplet Annihilation in Solutions: Modulation of Visible/NIR Luminescence
Tomoyasu Mani et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Ultrafast intersystem-crossing in platinum containing π-conjugated polymers with tunable spin-orbit coupling
C. -X. Sheng et al.
SCIENTIFIC REPORTS (2013)
Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Surface hopping trajectory simulations with spin-orbit and dynamical couplings
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Spin-orbit coupling and intersystem crossing in molecules
Christel M. Marian
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
Shervin Fatehi et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
Martin Richter et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Gradients for Configuration Interaction Energies with Spin-Orbit Coupling in a Semiempirical Framework
Giovanni Granucci et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Derivative studies in hartree-fock and møller-plesset theories
J. A. Pople et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Mixed quantum-classical equilibrium: Surface hopping
J. R. Schmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Generalized gradient approximation model exchange holes for range-separated hybrids
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory
Adrian W. Lange et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry
F Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Mixed quantum-classical equilibrium
PV Parandekar et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Is Jacobi-Davidson faster than Davidson?
Y Notay
SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio spin-orbit CI calculations of the potential curves and radiative lifetimes of low-lying states of lead monofluoride
KK Das et al.
JOURNAL OF CHEMICAL PHYSICS (2002)