The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings
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Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene
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July 2012 |
On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics
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August 2017 |
A classical analog for electronic degrees of freedom in nonadiabatic collision processes
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April 1979 |
Study of the exciton dynamics in perylene bisimide (PBI) aggregates with symmetrical quasiclassical dynamics based on the Meyer–Miller mapping Hamiltonian
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A walk through the approximations of ab initio multiple spawning
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April 2018 |
Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy
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Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
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Ab initio two-component Ehrenfest dynamics
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Ab Initio Nonadiabatic Quantum Molecular Dynamics
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ExoMol molecular line lists – X. The spectrum of sodium hydride
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May 2015 |
Mixing of ionic and covalent configurations for sodium hydride, potassium hydride, and hydromagnesium(1+). Potential energy curves and couplings between molecular states
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December 1975 |
Dissociation energies and potential energy functions for the ground X 1 Σ + and “avoided-crossing” A 1 Σ + states of NaH
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Dynamics at Conical Intersections
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Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations
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Isomerization Through Conical Intersections
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May 2007 |
Direct mapping of curve-crossing dynamics in IBr by attosecond transient absorption spectroscopy
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July 2019 |
Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
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March 2016 |
Ab initio symmetric quasi-classical approach to investigate molecular Tully models
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August 2021 |
A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states
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March 2019 |
Cross sections for low-energy inelastic H Na collisions
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March 2010 |
Perspective: Nonadiabatic dynamics theory
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December 2012 |
Classical molecular dynamics simulation of electronically non-adiabatic processes
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January 2016 |
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory
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August 2014 |
The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions
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September 1989 |
Diabatization by Machine Intelligence
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September 2020 |
Ground state properties of alkali and alkaline–earth hydrides
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November 1987 |
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
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December 2011 |
Symmetric quasi-classical dynamics with quasi-diabatic propagation scheme
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July 2018 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization †
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August 2010 |
Theoretical study of the X 1 Σ + states of the alkali hydrides NaH–CsH
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November 1986 |
A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling
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October 2016 |
Dissociation energy of the ground state of NaH
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July 2010 |
Nonadiabatic Events and Conical Intersections
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May 2011 |
Characterization of the outer well of NaH C1Σ+ state by fluorescence depletion spectroscopy
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June 2010 |
Trajectory-adjusted electronic zero point energy in classical Meyer-Miller vibronic dynamics: Symmetrical quasiclassical application to photodissociation
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May 2019 |
Permutationally Restrained Diabatization by Machine Intelligence
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January 2021 |
Ab initio Ehrenfest dynamics
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August 2005 |
Recent Progress in Surface Hopping: 2011–2015
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May 2016 |
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
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December 2012 |
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
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April 2007 |
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
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December 2020 |
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
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June 2000 |
Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods
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January 2018 |
Conical Intersections: Theory, Computation and Experiment
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November 2011 |
Quasidiabatic states described by coupled-cluster theory
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May 2009 |
On-the-Fly Symmetrical Quasi-Classical Dynamics with Meyer–Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections
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May 2021 |
Model space diabatization for quantum photochemistry
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February 2015 |
A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes
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August 2015 |
Introductory lecture: Nonadiabatic effects in chemical dynamics
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January 2004 |
Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
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April 2016 |
Surface hopping from the perspective of quantum–classical Liouville dynamics
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December 2016 |
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
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April 2018 |
Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
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November 2018 |
Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory
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September 2009 |
Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
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March 2013 |
The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers
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July 2018 |
Molecular dynamics with electronic transitions
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July 1990 |
Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy
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August 2020 |
Theoretical Study of 1 Σ + States of Alkali Hydride XH Molecule (X = Na, K and Rb) in Adiabatic and Nonadiabatic Representations
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July 2009 |
Systematic trends in electronic properties of alkali hydridesThis article is part of a Special Issue on Spectroscopy at the University of New Brunswick in honour of Colan Linton and Ron Lees.
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May 2009 |
Spectroscopy and Structure of the Alkali Hydride Diatomic Molecules and their Ions
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January 1991 |
Observation of double-well potential of NaH C 1 Σ + state: Deriving the dissociation energy of its ground state
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March 2018 |