Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

(2021) Linyao Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence

(2021) Victor M. Freixas et al.   Journal of Physical Chemistry Letters

Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections

(2021) Spiridoula Matsika   CHEMICAL REVIEWS

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

(2021) Davide Avagliano et al.   Journal of Chemical Theory and Computation

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

(2020) Yinan Shu et al.   Journal of Physical Chemistry Letters

Implementation of Coherent Switching with Decay of Mixing into the SHARC Program

(2020) Yinan Shu et al.   Journal of Chemical Theory and Computation

Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics

(2020) Yinan Shu et al.   Journal of Chemical Theory and Computation

Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States

(2020) Jimmy K. Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intermolecular conical intersections in molecular aggregates

(2020) Antonietta De Sio et al.   Nature Nanotechnology

Conical Intersections at the Nanoscale: Molecular Ideas for Materials

(2019) Benjamin G. Levine et al.   Annual Review of Physical Chemistry

Solving the electronic structure problem with machine learning

(2019) Anand Chandrasekaran et al.   npj Computational Materials

A Conical Intersection Perspective on the Low Nonradiative Recombination Rate in Lead Halide Perovskites

(2019) Michael P. Esch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A XMS-CASPT2 non-adiabatic dynamics study on pyrrole

(2019) Moritz Heindl et al.   Computational and Theoretical Chemistry

Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations

(2019) Wanghuai Zhou et al.   Journal of Physical Chemistry Letters

Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation

(2018) Yinan Shu et al.   CHEMICAL PHYSICS

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation

(2018) Arkajit Mandal et al.   Journal of Chemical Theory and Computation

Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π-Conjugated Oligomers with the NEXMD Software

(2018) Andrew E. Sifain et al.   Journal of Chemical Theory and Computation

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

(2018) Kun Yao et al.   Chemical Science

Dynamics of recombination via conical intersection in a semiconductor nanocrystal

(2018) Wei-Tao Peng et al.   Chemical Science

Nonadiabatic dynamics: The SHARC approach

(2018) Sebastian Mai et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only

(2017)   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional multi-state simulation of the photodissociation of thioanisole

(2017) Shaohong L. Li et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-Fly CASPT2 Surface-Hopping Dynamics

(2017) Jae Woo Park et al.   Journal of Chemical Theory and Computation

Recent Advances in Quantum Dynamics of Bimolecular Reactions

(2016) Dong H. Zhang et al.   Annual Review of Physical Chemistry

Accurate nonadiabatic dynamics

(2016) Hua Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate and efficient evaluation of transition probabilities at unavoided crossings in ab initio multiple spawning

(2015) Garrett A. Meek et al.   CHEMICAL PHYSICS

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

(2014) Linjun Wang et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations

(2014) Garrett A. Meek et al.   Journal of Physical Chemistry Letters

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

(2014) Xuefei Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

(2014) Maurizio Persico et al.   THEORETICAL CHEMISTRY ACCOUNTS

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Future perspectives of nonadiabatic chemical dynamics

(2010) Shinkoh Nanbu et al.   Chemical Science

Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

(2009) Roman M. Balabin et al.   JOURNAL OF CHEMICAL PHYSICS