List of works - David R. Yarkony

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

scientific article published on 15 June 2019

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

scientific article published on 21 February 2020

An improved quasi-diabatic representation of the 1, 2, 3(1)A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

scientific article published on March 2016

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

scientific article published on 01 March 2015

Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities

scientific article

Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,2A states of methylamine

article

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.

scientific article published in July 2017

Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States

scientific article published on 16 June 2021

Encoding of vinylidene isomerization in its anion photoelectron spectrum

scientific article

Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia

scientific article published on 05 December 2019

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H

scientific article published in September 2021

Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

scientific article published on 19 December 2019

Multistate, multichannel coupled diabatic state representations of adiabatic states coupled by conical intersections. CH2OH photodissociation

scientific article published on April 2017

Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde

scientific article published on 24 November 2020

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

scientific article published on 01 June 2019

Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3px) Rydberg State: A Nine-Dimensional Quantum Study

article

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study

scientific article published in June 2017

On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment

scientific article published on 31 October 2019

On the description of conical intersections--a continuous representation of the local topography of seams of conical intersection of three or more electronic states: a generalization of the two state result

scientific article published on 01 November 2014

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissoci

scientific article

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

scientific article

On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

scientific article published on 15 June 2020

Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics

scientific article published on 15 July 2022

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

scientific article published on 07 December 2018

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

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

scientific article published on 01 February 2019

List of works by David R. Yarkony

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

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

An improved quasi-diabatic representation of the 1, 2, 3(1)A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities

Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,2A states of methylamine

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.

Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S<sub>0</sub>, S<sub>1</sub>, and T<sub>1</sub> States

Encoding of vinylidene isomerization in its anion photoelectron spectrum

Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H

Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

Multistate, multichannel coupled diabatic state representations of adiabatic states coupled by conical intersections. CH2OH photodissociation

Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde

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

Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3px) Rydberg State: A Nine-Dimensional Quantum Study

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study

On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment

On the description of conical intersections--a continuous representation of the local topography of seams of conical intersection of three or more electronic states: a generalization of the two state result

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissoci

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

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