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References from Fewest switches surface hopping with Baeck-An couplings. Local targets link to admitted publications; unresolved targets remain external evidence.
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.
10.1021/acs.chemrev.9b00447 · 2020 · External reference
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.
10.1021/acs.chemrev.7b00577 · 2018 · External reference
NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations.
10.1021/acs.jctc.0c00248 · 2020 · External reference
COBRAMM 2.0 - A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.
10.1007/s00894-018-3769-6 · 2018 · External reference
DFTBaby: A Software Package for Non-adiabatic Molecular Dynamics Simulations Based on Long-Range Corrected Tight-binding TD-DFT(B).
10.1016/j.cpc.2017.08.012 · 2017 · External reference
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.
10.1021/ct501106d · 2015 · External reference
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics.
10.1002/wcms.1158 · 2014 · External reference
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems.
10.1021/ct400641n · 2013 · External reference
SHARC: Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings.
10.1021/ct1007394 · 2011 · External reference
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance.
10.1063/1.3292571 · 2010 · External reference
Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. II. Minima on the Crossing Seam: Formaldehyde and the Photodimerization of Ethylene.
10.1063/1.1668631 · 2004 · External reference
Analytical Derivative Coupling for Multistate CASPT2 Theory.
10.1021/acs.jctc.7b00018 · 2017 · External reference
On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections.
10.1063/1.4991635 · 2017 · External reference
The concept of regularized diabatic states for a general conical intersection.
10.1080/00268970500417937 · 2006 · External reference
Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans↔cis photoisomerization in azobenzene.
10.1039/c4cp03498h · 2014 · External reference
New implementation of the trajectory surface hopping method with use of the Zhu–Nakamura theory.
10.1063/1.1386811 · 2001 · External reference
Pragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem Crossing.
10.1021/acs.jctc.0c00512 · 2020 · External reference
Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine.
10.1063/1.5084961 · 2019 · External reference
Landau–Zener Type Surface Hopping Algorithms.
10.1063/1.4882073 · 2014 · External reference
Molecular-Dynamics with Electronic-Transitions.
10.1063/1.459170 · 1990 · External reference
Proton Transfer in Solution: Molecular Dynamics with Quantum Transitions.
10.1063/1.467455 · 1994 · External reference
Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.
10.1021/acs.jctc.5b01148 · 2016 · External reference
Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum-Classical Methods.
10.1021/acs.jpclett.5b02062 · 2015 · External reference
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations.
10.1021/jz5009449 · 2014 · External reference
Direct Semiclassical Simulation of Photochemical Processes with Semiempirical Wave Functions.
10.1063/1.1376633 · 2001 · External reference
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics.
10.1021/acs.jpclett.0c00527 · 2020 · External reference
Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only.
10.1063/1.4975323 · 2017 · External reference
Practical and reliable approximation of nonadiabatic coupling terms between triplet electronic states using only adiabatic potential energies.
10.1016/j.cplett.2018.02.036 · 2018 · External reference
Neural networks and kernel ridge regression for excited states dynamics of CH2NH2+: From single-state to multi-state representations and multi-property machine learning models.
10.1088/2632-2153/ab88d0 · 2020 · External reference
Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation.
10.1021/acs.jpclett.8b00684 · 2018 · External reference
Nonadiabatic Excited-State Dynamics with Machine Learning.
10.1021/acs.jpclett.8b02469 · 2018 · External reference
A molecular perspective on Tully models for nonadiabatic dynamics.
10.1039/d0cp01353f · 2020 · External reference
Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.
10.1021/ct500154k · 2014 · External reference
New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic.
10.1021/acs.jpclett.0c03004 · 2021 · External reference
Adenine and 2-aminopurine: Paradigms of modern theoretical photochemistry.
10.1073/pnas.0602991103 · 2006 · External reference
Photochemistry and Photophysics at Extended Seams of Conical Intersection.
10.1002/cphc.201402359 · 2014 · External reference
Construction scheme for regularized diabatic states.
10.1063/1.1383986 · 2001 · External reference
Critical appraisal of the fewest switches algorithm for surface hopping.
10.1063/1.2715585 · 2007 · External reference
Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice.
10.1021/acs.jctc.1c00012 · 2021 · External reference
Self-Consistent Molecular-Orbital Methods. IX. an Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules.
10.1063/1.1674902 · 1971 · External reference
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
10.1063/1.5144267 · 2020 · External reference
COLUMBUS, an ab initio electronic structure program, release 7.0.
2017 · External reference
NEWTON-X: A package for Newtonian Dynamics Close to the Crossing Seam (v. 2.2).
2018 · External reference
Fulvene DC-FSSH.
2021 · External reference
Ethylene DC-FSSH: TD-BA.
2021 · External reference
Ethylene DC-FSSH: Momentum Adjustment.
2021 · External reference
A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP).
10.1016/j.cplett.2004.06.011 · 2004 · External reference
Long-Range Corrected Hybrid Density Functionals With Damped Atom-Atom Dispersion Corrections.
10.1039/b810189b · 2008 · External reference
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
10.1063/5.0004635 · 2020 · External reference
TURBOMOLE V7.5 2020, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since.
2007 · External reference
Recent developments in the general atomic and molecular electronic structure system.
10.1063/5.0005188 · 2020 · External reference
Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States.
10.1021/jz900380a · 2010 · External reference
Time-Dependent Density Functional Theory: from the Fundamentals to Nonadiabatic Dynamics.
2020 · External reference
Progress in Time-Dependent Density-Functional Theory.
10.1146/annurev-physchem-032511-143803 · 2012 · External reference
Conical intersections and double excitations in time-dependent density functional theory.
10.1080/00268970500417762 · 2006 · External reference
Time-Dependent Density Functional Theory within the Tamm–dancoff Approximation.
10.1016/s0009-2614(99)01149-5 · 1999 · External reference
Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry.
10.1063/1.2978380 · 2008 · External reference
Modeling Ultrafast Exciton Deactivation in Oligothiophenes via Nonadiabatic Dynamics.
10.1039/c5cp00019j · 2015 · External reference
The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States.
10.1002/wcms.1206 · 2015 · External reference
Photoinduced dynamics of ethene in the N, V, and Z valence states: a six-dimensional nonadiabatic quantum dynamics investigation.
10.1063/1.1740696 · 2004 · External reference
Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations.
10.1021/acs.jpclett.9b02747 · 2019 · External reference
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics.
10.1021/jp994174i · 2000 · External reference
Role of Rydberg States in the Photochemical Dynamics of Ethylene.
10.1021/jp2097185 · 2012 · External reference
Ultrafast internal conversion in ethylene. I. The excited state lifetime.
10.1063/1.3604007 · 2011 · External reference
Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional Theory.
10.1021/acs.jctc.0c00644 · 2020 · External reference
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method.
10.1063/1.4734313 · 2012 · External reference
The photodynamics of ethylene: a surface-hopping study on structural aspects.
10.1063/1.1888573 · 2005 · External reference
Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene.
10.1016/j.cplett.2004.11.069 · 2005 · External reference
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems.
10.1021/acs.jctc.0c00372 · 2020 · External reference
Non-adiabatic molecular dynamics with ΔSCF excited states.
10.1088/1361-648x/aae864 · 2018 · External reference
Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.
10.1021/acs.jctc.7b00958 · 2018 · External reference
Ultrafast Non-Adiabatic Dynamics of Ethylene Including Rydberg States.
10.1080/00268976.2013.813590 · 2013 · External reference
Ultrafast dynamics and coherent oscillations in ethylene and ethylene-d4 excited at 162 nm.
10.1021/jp803548c · 2008 · External reference
Ultrafast Deactivation of the ππ*(V) State of Ethylene Studied Using Sub-20 fs Time-Resolved Photoelectron Imaging.
10.1021/acs.jpca.5b06094 · 2015 · External reference
Quantum separation of para- and ortho-fulvene with coherent light: The influence of the conical intersection.
10.1016/j.chemphys.2007.05.020 · 2007 · External reference
Quantum dynamical simulations for nuclear spin selective laser control of ortho- and para-fulvene.
10.1063/1.3175800 · 2009 · External reference
Photoinduced quantum dynamics of ortho- and para-fulvene: Hindered photoisomerization due to mode selective fast radiationless decay via a conical intersection.
10.1063/1.3089546 · 2009 · External reference
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy.
10.1063/1.3643767 · 2011 · External reference
Photophysics of fulvene under the non-resonant stark effect. Shaping the conical intersection seam.
10.1039/c3fd20155d · 2013 · External reference
Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer.
10.1039/c0cp01757d · 2010 · External reference
Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions.
10.1063/1.4765087 · 2012 · External reference
Can Fulvene S1 Decay Be Controlled? A CASSCF Study with MMVB Dynamics.
10.1021/ja9542799 · 1996 · External reference
Mapping the intersection space of the ground and first excited states of fulvene.
10.1080/00268970500418265 · 2006 · External reference
Can We Derive Tully's Surface-Hopping Algorithm from the Semiclassical Quantum Liouville Equation? Almost, but Only with Decoherence.
10.1063/1.4829856 · 2013 · External reference
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics.
10.1021/ct5003835 · 2014 · External reference
Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings.
10.1021/acs.jctc.8b00923 · 2019 · External reference
Photorelaxation Induced by Water-Chromophore Electron Transfer.
10.1021/ja505387c · 2014 · External reference
Three-state conical intersections in cytosine and pyrimidinone bases.
10.1063/1.2932102 · 2008 · External reference
Excited-State Hydrogen Detachment and Hydrogen Transfer Driven by Repulsive 1πσ* States: A New Paradigm for Nonradiative Decay in Aromatic Biomolecules.
10.1039/b110941n · 2002 · External reference
