Pavel A Dub

ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 14

Top Venues

Journal of the American Chemical Society

Chemical science

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Los Alamos National Laboratory

Université de Toulouse Ecole Doctorale Sciences de la Matière (PHD)

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

Affiliation History

Los Alamos National Laboratory Nov 21o 2016

United States

Scientist 3 :: C-IIAC: INORGANIC ISOTOPE & ACTINIDE CHEM

Education History

Université de Toulouse Ecole Doctorale Sciences de la Matière Oct 1o 2007 - Oct 1o 2010

France

PHD :: Laboratoire de Chimie de Coordination, UPR CNRS 8241

Publications

Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical science 14 (9) (2023)
Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical science 14 (9) (2023)
Pavel Rublev, Nikolay V Tkachenko, Pavel A Dub, Alexander I Boldyrev
On the existence of CO 3 2- microsolvated clusters: a theoretical study. Physical chemistry chemical physics : PCCP (2023)
Andrej Emanuel Cotman, Pavel A Dub, Maša Sterle, Matic Lozinšek, Jaka Dernovšek, Živa Zajec, Anamarija Zega, Tihomir Tomašič, Dominique Cahard
Catalytic Stereoconvergent Synthesis of Homochiral β-CF 3 , β-SCF 3 , and β-OCF 3 Benzylic Alcohols. ACS organic & inorganic Au 2 (5) (2022)
Christian F A Negre, Alejandro Lopez-Bezanilla, Yu Zhang, Prosper D Akrobotu, Susan M Mniszewski, Sergei Tretiak, Pavel A Dub
Toward a QUBO-Based Density Matrix Electronic Structure Method. Journal of chemical theory and computation 18 (7) (2022)
Dewi Yokelson, Nikolay V Tkachenko, Robert Robey, Ying Wai Li, Pavel A Dub
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs. Journal of chemical information and modeling 62 (10) (2022)
Ashutosh Kumar, Ayush Asthana, Conner Masteran, Edward F Valeev, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits. Journal of chemical theory and computation 18 (9) (2022)
Pavel A Dub
Isolating intermediates. Nature chemistry 14 (11) (2022)
Alexander Teplukhin, Brian K Kendrick, Susan M Mniszewski, Sergei Tretiak, Pavel A Dub
Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers. PloS one 17 (2) (2022)
Pavel A Dub, Nikolay V Tkachenko
Mechanism of Potassium tert-Butoxide-Catalyzed Ketones Hydrogenation in the Solution Phase. The journal of physical chemistry. A 125 (26) (2021)
Guoqi Zhang, Jing Wu, Shengping Zheng, Michelle C Neary, Jincheng Mao, Marco Flores, Ryan J Trovitch, Pavel A Dub
Correction to "Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of C═X (X = O, N) Functionalities". Journal of the American Chemical Society 142 (38) (2020)
Guoqi Zhang, Jing Wu, Shengping Zheng, Michelle C Neary, Jincheng Mao, Marco Flores, Ryan J Trovitch, Pavel A Dub
Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of C═X (X = O, N) Functionalities. Journal of the American Chemical Society 141 (38) (2019)
Pavel A Dub, Asuka Matsunami, Shigeki Kuwata, Yoshihito Kayaki
Cleavage of N-H Bond of Ammonia via Metal-Ligand Cooperation Enables Rational Design of a Conceptually New Noyori-Ikariya Catalyst. Journal of the American Chemical Society 141 (6) (2019)
Pavel A Dub, Brian L Scott, John C Gordon
Why Does Alkylation of the N-H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover? Journal of the American Chemical Society 139 (3) (2017)

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Publication Activity (10 Years)

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Pavel A Dub