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Nonadiabatic Quantum ChemistryPast, Present, and Future

Chemical reviews, 2012-01, Vol.112 (1), p.481-498

Yarkony, David R

2012

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Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics

Annual review of physical chemistry, 2012-01, Vol.63 (1), p.325-352

2012

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Nonadiabatic Tunneling in Photodissociation of Phenol

Journal of the American Chemical Society, 2016-06, Vol.138 (25), p.7828-7831

2016

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Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

Nature chemistry, 2021-09, Vol.13 (9), p.909-915

2021

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Encoding of vinylidene isomerization in its anion photoelectron spectrum

Science (American Association for the Advancement of Science), 2017-10, Vol.358 (6361), p.336-339

2017

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Conical Intersections: The New Conventional Wisdom

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-07, Vol.105 (26), p.6277-6293

Yarkony, David R

2001

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Accurate nonadiabatic dynamics

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (38), p.26335-26352

2016

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A Quasi-Diabatic Representation of the 1,21A States of Methylamine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (25), p.5231-5241

2019

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Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A‑Band

The journal of physical chemistry letters, 2014-04, Vol.5 (7), p.1055-1060

2014

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The anion photoelectron spectrum and diabatization of tetrazolyl

The Journal of chemical physics, 2024-06, Vol.160 (21)

2024

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Floquet-Engineered Photodissociation Simulated Using Coupled Potential Energy and Dipole Matrices

The journal of physical chemistry letters, 2024-10, Vol.15 (39), p.9905-9911

2024

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Conical Intersections: Diabolical and Often Misunderstood

Accounts of chemical research, 1998-08, Vol.31 (8), p.511-518

Yarkony, David R

1998

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Accurate Neural Network Representation of the Ab Initio Determined Spin–Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections

The journal of physical chemistry letters, 2020-03, Vol.11 (5), p.1848-1858

2020

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Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices

The Journal of chemical physics, 2018-10, Vol.149 (14), p.144107-144107

2018

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Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

The Journal of chemical physics, 2014-01, Vol.140 (2), p.024112-024112

2014

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

The Journal of chemical physics, 2004-04, Vol.120 (16), p.7322-7329

2004

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High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (44), p.24962-24983

2021

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Conical intersection seams in spin–orbit coupled systems with an even number of electrons: A numerical study based on neural network fit surfaces

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174115-174115

2021

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Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH3(A) leading to the NH(X3Σ−, a1Δ) + H2 channel

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (24), p.15060-15067

2022

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Full-Dimensional Quantum Dynamics of Vibrationally Mediated Photodissociation of NH3 and ND3 on Coupled Ab Initio Potential Energy Surfaces: Absorption Spectra and NH2(Ã2A1)/NH2(X̃2B1) Branching Ratios

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (51), p.11926-11934

2014

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Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (22), p.4539-4548

2020

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Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

The Journal of chemical physics, 2015-03, Vol.142 (9), p.091101-091101

2015

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Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions

Accounts of chemical research, 2019-02, Vol.52 (2), p.501-509

2019

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Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections

The Journal of chemical physics, 2019-06, Vol.150 (21), p.214101-214101

2019

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Unified Description of the Jahn-Teller Effect in Molecules with Only C s Symmetry: Cyclohexoxy in Its Full 48-Dimensional Internal Coordinates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-01, Vol.126 (1), p.61-67

2022

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Nonadiabatic Quantum ChemistryPast, Present, and Future

Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics

Nonadiabatic Tunneling in Photodissociation of Phenol

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

Encoding of vinylidene isomerization in its anion photoelectron spectrum

Conical Intersections: The New Conventional Wisdom

Accurate nonadiabatic dynamics

A Quasi-Diabatic Representation of the 1,21A States of Methylamine

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A‑Band

The anion photoelectron spectrum and diabatization of tetrazolyl

Floquet-Engineered Photodissociation Simulated Using Coupled Potential Energy and Dipole Matrices

Conical Intersections: Diabolical and Often Misunderstood

Accurate Neural Network Representation of the Ab Initio Determined Spin–Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices

Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Conical intersection seams in spin–orbit coupled systems with an even number of electrons: A numerical study based on neural network fit surfaces

Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH3(A) leading to the NH(X3Σ−, a1Δ) + H2 channel

Full-Dimensional Quantum Dynamics of Vibrationally Mediated Photodissociation of NH3 and ND3 on Coupled Ab Initio Potential Energy Surfaces: Absorption Spectra and NH2(Ã2A1)/NH2(X̃2B1) Branching Ratios

Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions

Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections

Unified Description of the Jahn-Teller Effect in Molecules with Only C s Symmetry: Cyclohexoxy in Its Full 48-Dimensional Internal Coordinates

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