David Yarkony - Dissemin

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All papers authored by David Yarkony

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2023 Giovanni Li Manni

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, Ignacio Fdez Galván

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, Ali Alavi, Flavia Aleotti

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, Francesco Aquilante

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, Jochen Autschbach

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, Davide Avagliano

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, Alberto Baiardi

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, Stefano Battaglia

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, Letitia Birnoschi, Alejandro Blanco-González

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, Sergey I. Bokarev

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, Roberto Cacciari

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and 93 other authors

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

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2021 Bin Zhao

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, Shanyu Han, Christopher L. Malbon

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, David R. Yarkony

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, Hua Guo

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

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2020 Hans Lischka

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, Thomas Müller

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, Péter G. Szalay

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, Russell M. Pitzer, Adelia J. A. Aquino

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, Mayzza M. Araújo do Nascimento

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, Mario Barbatti

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, Lachlan T. Belcher

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, Jean-Philippe Blaudeau, Itamar Borges

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, Scott R. Brozell, Emily A. Carter

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, Anita Das, Gergely Gidofalvi and 18 other authors

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

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Christopher L. Malbon

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, Bin Zhao

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, Hua Guo

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, David R. Yarkony

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

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2019 Changjian Xie, Bin Zhao

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, Christopher L. Malbon, David R. Yarkony

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, Hua Guo

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

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2017 Changjian Xie, Christopher L. Malbon

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, David R. Yarkony

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, Hua Guo

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

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Changjian Xie, Christopher Malbon

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, David R. Yarkony

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, Hua Guo

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

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Christopher L. Malbon

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, David R. Yarkony

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

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2016 Christopher L. Malbon, Xiaolei Zhu

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, Hua Guo

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, David R. Yarkony

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

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Xiaolei Zhu

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, Christopher L. Malbon, David R. Yarkony

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

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Xiaolei Zhu

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, David R. Yarkony

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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

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2015 Changjian Xie, Xiaolei Zhu

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, Jianyi, Jianyi Ma, David R. Yarkony

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, Daiqian Xie, Hua Guo

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

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2014 Xiaolei Zhu

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, David R. Yarkony

ORCID

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

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