Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms von Dub, Pavel A, Gordon, John C

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Alkali Metal Alkoxides in Noyori‐Type Hydrogenations von Dub, Pavel A.

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Catalytic Reductive Transformations of Carboxylic and Carbonic Acid Derivatives Using Molecular Hydrogen von Dub, Pavel A., Ikariya, Takao

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The role of the metal-bound N–H functionality in Noyori-type molecular catalysts von Dub, Pavel A., Gordon, John C.

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Why Does Alkylation of the N–H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover? von Dub, Pavel A, Scott, Brian L, Gordon, John C

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Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of CX (X = O, N) Functionalities von Zhang, Guoqi, Wu, Jing, Zheng, Shengping, Neary, Michelle C, Mao, Jincheng, Flores, Marco, Trovitch, Ryan J, Dub, Pavel A

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Cleavage of N–H Bond of Ammonia via Metal–Ligand Cooperation Enables Rational Design of a Conceptually New Noyori–Ikariya Catalyst von Dub, Pavel A, Matsunami, Asuka, Kuwata, Shigeki, Kayaki, Yoshihito

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Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers von Teplukhin, Alexander, Kendrick, Brian K, Mniszewski, Susan M, Tretiak, Sergei, Dub, Pavel A

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Variational quantum eigensolver with reduced circuit complexity von Zhang, Yu, Cincio, Lukasz, Negre, Christian F. A., Czarnik, Piotr, Coles, Patrick J., Anisimov, Petr M., Mniszewski, Susan M., Tretiak, Sergei, Dub, Pavel A.

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Computing molecular excited states on a D-Wave quantum annealer von Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Zhang, Yu, Kumar, Ashutosh, Negre, Christian F. A., Anisimov, Petr M., Tretiak, Sergei, Dub, Pavel A.

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Molecular dynamics on quantum annealers von Gaidai, Igor, Babikov, Dmitri, Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Zhang, Yu, Tretiak, Sergei, Dub, Pavel A.

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Reduction of the molecular hamiltonian matrix using quantum community detection von Mniszewski, Susan M., Dub, Pavel A., Tretiak, Sergei, Anisimov, Petr M., Zhang, Yu, Negre, Christian F. A.

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Isolating intermediates von Dub, Pavel A.

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Quantum Chemical Calculations with the Inclusion of Nonspecific and Specific Solvation: Asymmetric Transfer Hydrogenation with Bifunctional Ruthenium Catalysts von Dub, Pavel A, Ikariya, Takao

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The mechanism of enantioselective ketone reduction with Noyori and Noyori-Ikariya bifunctional catalysts von Dub, Pavel A, Gordon, John C

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Phase Diagram of the Quasibinary System LiF–NaF–KF–CeF3 von Mushnikov, P. N., Tkacheva, O. Y.u, Kholkina, A. S., Zaikov, Yu. P., Shishkin, V. Yu, Dub, A. V.

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New Materials for Nuclear Power von Dub, A. V., Rudskoi, A. I.

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Markovnikov alcohols via epoxide hydroboration by molecular alkali metal catalysts von Zhang, Guoqi, Zeng, Haisu, Zheng, Shengping, Neary, Michelle C., Dub, Pavel A.

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Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits von Kumar, Ashutosh, Asthana, Ayush, Masteran, Conner, Valeev, Edward F., Zhang, Yu, Cincio, Lukasz, Tretiak, Sergei, Dub, Pavel A.

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Unravelling the Mechanism of the Asymmetric Hydrogenation of Acetophenone by [RuX2(diphosphine)(1,2-diamine)] Catalysts von Dub, Pavel A, Henson, Neil J, Martin, Richard L, Gordon, John C

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