David R Yarkony (David Yarkony)

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 29

Top Topics

Energy Transfer

Room Temperature

Pseudomonas Aeruginosa

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Chris Avanessian, Yuchen Wang, David R Yarkony
Floquet-Engineered Photodissociation Simulated Using Coupled Potential Energy and Dipole Matrices. The journal of physical chemistry letters (2024)
Yafu Guan, Changjian Xie, Hua Guo, David R Yarkony
Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States. Journal of chemical theory and computation (2023)
Shanyu Han, Changjian Xie, Xixi Hu, David R Yarkony, Hua Guo, Dai-Qian Xie
Quantum Dynamics of Photodissociation: Recent Advances and Challenges. The journal of physical chemistry letters (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Yuchen Wang, Hua Guo, David R Yarkony
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 NH 3 (A) leading to the NH(X 3 Σ - , a 1 Δ) + H 2 channel. Physical chemistry chemical physics : PCCP 24 (24) (2022)
Shanyu Han, Markus Schröder, Fabien Gatti, Hans-Dieter Meyer, David Lauvergnat, David R Yarkony, Hua Guo
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics. Journal of chemical theory and computation 18 (8) (2022)
Shanyu Han, Bin Zhao, Riccardo Conte, Christopher L Malbon, Joel M Bowman, David R Yarkony, Hua Guo
Nonadiabatic Reactive Quenching of OH( A 2 Σ + ) by H 2 : Origin of High Vibrational Excitation in the H 2 O Product. The journal of physical chemistry. A 126 (39) (2022)
Yifan Shen, David R Yarkony
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 126 (1) (2021)
Yafu Guan, Changjian Xie, David R Yarkony, Hua Guo
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics. Physical chemistry chemical physics : PCCP 23 (44) (2021)
Yafu Guan, Changjian Xie, Hua Guo, David R Yarkony
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. Journal of chemical theory and computation 17 (7) (2021)
Bin Zhao, Shanyu Han, Christopher L Malbon, Uwe Manthe, David R Yarkony, Hua Guo
Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2. Nature chemistry 13 (9) (2021)
Yafu Guan, Changjian Xie, Hua Guo, David R Yarkony
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde. The journal of physical chemistry. A 124 (49) (2020)
Yifan Shen, David R Yarkony
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 124 (22) (2020)
Shanyu Han, Yucheng Wang, Yafu Guan, David R Yarkony, Hua Guo
Impact of Diabolical Singular Points on Nonadiabatic Dynamics and a Remedy: Photodissociation of Ammonia in the First Band. Journal of chemical theory and computation 16 (11) (2020)
Yafu Guan, David R Yarkony
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 11 (5) (2020)
Yifan Shen, David R Yarkony
Compact Bases for Vibronic Coupling in Spectral Simulations: The Photoelectron Spectrum of Cyclopentoxide in the Full 39 Internal Modes. The journal of physical chemistry letters 11 (17) (2020)
Yafu Guan, Hua Guo, David R Yarkony
Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia. Journal of chemical theory and computation 16 (1) (2019)
Changjian Xie, Bin Zhao, Christopher L Malbon, David R Yarkony, Dai-Qian Xie, Hua Guo
Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol. The journal of physical chemistry letters 11 (1) (2019)
Changjian Xie, Christopher L Malbon, Hua Guo, David R Yarkony
Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions. Accounts of chemical research 52 (2) (2019)
Yuchen Wang, Yafu Guan, David R Yarkony
On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment. The journal of physical chemistry. A 123 (45) (2019)
Yuchen Wang, Changjian Xie, Hua Guo, David R Yarkony
A Quasi-Diabatic Representation of the 1,21A States of Methylamine. The journal of physical chemistry. A 123 (25) (2019)
Changjian Xie, Christopher L Malbon, Dai-Qian Xie, David R Yarkony, Hua Guo
Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3p x) Rydberg State: A Nine-Dimensional Quantum Study. The journal of physical chemistry. A 123 (10) (2019)
Yuchen Wang, David R Yarkony
Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,21A states of methylamine. The Journal of chemical physics 149 (15) (2018)
Changjian Xie, Xiao-Lei Zhu, David R Yarkony, Hua Guo
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices. The Journal of chemical physics 149 (14) (2018)
Changjian Xie, Christopher L Malbon, David R Yarkony, Hua Guo
Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems. The Journal of chemical physics 147 (4) (2018)
Jessalyn A DeVine, Marissa L Weichman, Benjamin A Laws, Jing Chang, Mark C Babin, Garikoitz Balerdi, Changjian Xie, Christopher L Malbon, W Carl Lineberger, David R Yarkony, Robert W Field, Stephen T Gibson, Jianyi Ma, Hua Guo, Daniel M Neumark
Encoding of vinylidene isomerization in its anion photoelectron spectrum. Science (New York, N.Y.) 358 (6361) (2018)
Changjian Xie, Christopher L Malbon, David R Yarkony, Hua Guo
Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study. The Journal of chemical physics 146 (22) (2018)
Yafu Guan, Dong H Zhang, Hua Guo, David R Yarkony
Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A' states of LiFH. Physical chemistry chemical physics : PCCP 21 (26) (2018)
Christopher L Malbon, David R Yarkony
Multistate, multichannel coupled diabatic state representations of adiabatic states coupled by conical intersections. CH2OH photodissociation. The Journal of chemical physics 146 (13) (2018)