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Journal Articles

The anion photoelectron spectrum and diabatization of tetrazolyl

Chris Avanessian, David R. Yarkony

J. Chem. Phys. 160, 214312 (2024)

https://doi.org/10.1063/5.0214635

Published: June 2024

View article titled, The anion photoelectron spectrum and diabatization of tetrazolyl

Journal Articles

Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems

Yafu Guan, David R. Yarkony, Dong H. Zhang

J. Chem. Phys. 157, 014110 (2022)

https://doi.org/10.1063/5.0096912

Published: July 2022

View article titled, Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems

Journal Articles

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

Yuchen Wang, David R. Yarkony

J. Chem. Phys. 155, 174115 (2021)

https://doi.org/10.1063/5.0067660

Published: November 2021

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

Journal Articles

Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,2¹A and 1³A states of NH₃ using neural networks

Yuchen Wang, Yafu Guan, Hua Guo, David R. Yarkony

J. Chem. Phys. 154, 094121 (2021)

https://doi.org/10.1063/5.0037684

Published: March 2021

View article titled, Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,21A and 13A states of NH3 using neural networks

Includes: Supplementary data

Journal Articles

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

J. Chem. Phys. 152, 134110 (2020)

https://doi.org/10.1063/1.5144267

Published: April 2020

View article titled, The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Journal Articles

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

Yafu Guan, Hua Guo, David R. Yarkony

J. Chem. Phys. 150, 214101 (2019)

https://doi.org/10.1063/1.5099106

Published: June 2019

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

Includes: Supplementary data

Journal Articles

Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,2¹A states of methylamine

Yuchen Wang, David R. Yarkony

J. Chem. Phys. 149, 154108 (2018)

https://doi.org/10.1063/1.5048312

Published: October 2018

View article titled, Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,21A states of methylamine

Journal Articles

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

Changjian Xie, Xiaolei Zhu, David R. Yarkony, Hua Guo

J. Chem. Phys. 149, 144107 (2018)

https://doi.org/10.1063/1.5054310

Published: October 2018

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

Journal Articles

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

Changjian Xie, Christopher L. Malbon, David R. Yarkony, Hua Guo

J. Chem. Phys. 147, 044109 (2017)

https://doi.org/10.1063/1.4990002

Published: July 2017

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

Includes: Supplementary data

Journal Articles

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

Changjian Xie, Christopher Malbon, David R. Yarkony, Hua Guo

J. Chem. Phys. 146, 224306 (2017)

https://doi.org/10.1063/1.4985147

Published: June 2017

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

Journal Articles

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

Christopher L. Malbon, David R. Yarkony

J. Chem. Phys. 146, 134302 (2017)

https://doi.org/10.1063/1.4978708

Published: April 2017

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

Includes: Supplementary data

Journal Articles

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

Christopher L. Malbon, Xiaolei Zhu, Hua Guo, David R. Yarkony

J. Chem. Phys. 145, 234111 (2016)

https://doi.org/10.1063/1.4971369

Published: December 2016

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

Includes: Supplementary data

Journal Articles

An improved quasi-diabatic representation of the 1, 2, 3¹A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

Xiaolei Zhu, Christopher L. Malbon, David R. Yarkony

J. Chem. Phys. 144, 124312 (2016)

https://doi.org/10.1063/1.4944091

Published: March 2016

View article titled, An improved quasi-diabatic representation of the 1, 2, 31A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

Includes: Supplementary data

Journal Articles

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

Xiaolei Zhu, David R. Yarkony

J. Chem. Phys. 144, 044104 (2016)

https://doi.org/10.1063/1.4939765

Published: January 2016

View article titled, Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities

Journal Articles

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 photodissociation of phenol

Xiaolei Zhu, David R. Yarkony

J. Chem. Phys. 144, 024105 (2016)

https://doi.org/10.1063/1.4938236

Published: January 2016

View article titled, 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 photodissociation of phenol

Includes: Supplementary data

Journal Articles

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

Changjian Xie, Xiaolei Zhu, Jianyi Ma, David R. Yarkony, Daiqian Xie, Hua Guo

J. Chem. Phys. 142, 091101 (2015)

https://doi.org/10.1063/1.4913633

Published: March 2015

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

Includes: Supplementary data

Journal Articles

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

Xiaolei Zhu, David R. Yarkony

J. Chem. Phys. 141, 174109 (2014)

https://doi.org/10.1063/1.4900631

Published: November 2014

View article titled, 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

Journal Articles

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

Xiaolei Zhu, David R. Yarkony

J. Chem. Phys. 140, 024112 (2014)

https://doi.org/10.1063/1.4857335

Published: January 2014

View article titled, 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

Includes: Supplementary data

Journal Articles

On the mechanism for the nonadiabatic reactive quenching of OH(A²Σ⁺) by H₂(¹ $\Sigma _{\rm g}^+$ Σ g + ): The role of the 2²A state

Joseph Dillon, David R. Yarkony

J. Chem. Phys. 139, 064314 (2013)

https://doi.org/10.1063/1.4816768

Published: August 2013

View article titled, On the mechanism for the nonadiabatic reactive quenching of OH(A2Σ+) by H2(1 $\Sigma _{\rm g}^+$ Σ g + ): The role of the 22A state

Includes: Supplementary data

Journal Articles

On the electronic structure of the low lying electronic states of vanadium trioxide

Elizabeth M. Y. Lee, Xiaolei Zhu, David R. Yarkony

J. Chem. Phys. 139, 044303 (2013)

https://doi.org/10.1063/1.4813232

Published: July 2013

View article titled, On the electronic structure of the low lying electronic states of vanadium trioxide

Includes: Supplementary data

NARROW

Topics

The anion photoelectron spectrum and diabatization of tetrazolyl

Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems

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

Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,2¹A and 1³A states of NH₃ using neural networks

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

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

Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,2¹A states of methylamine

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

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

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

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

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

An improved quasi-diabatic representation of the 1, 2, 3¹A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

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 photodissociation of phenol

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

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

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

On the mechanism for the nonadiabatic reactive quenching of OH(A²Σ⁺) by H₂(¹ $\Sigma _{\rm g}^+$ Σ g + ): The role of the 2²A state

On the electronic structure of the low lying electronic states of vanadium trioxide

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