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Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms

ACS catalysis, 2017-10, Vol.7 (10), p.6635-6655

2017

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Alkali Metal Alkoxides in Noyori‐Type Hydrogenations

European journal of inorganic chemistry, 2021-12, Vol.2021 (47), p.4884-4889

Dub, Pavel A.

2021

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Why Does Alkylation of the N–H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover?

Journal of the American Chemical Society, 2017-01, Vol.139 (3), p.1245-1260

2017

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Isolating intermediates

Nature chemistry, 2022-11, Vol.14 (11), p.1212-1213

Dub, Pavel A.

2022

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The mechanism of enantioselective ketone reduction with Noyori and Noyori-Ikariya bifunctional catalysts

Dalton transactions : an international journal of inorganic chemistry, 2016-04, Vol.45 (16), p.6756-6781

2016

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Quantum Chemical Calculations with the Inclusion of Nonspecific and Specific Solvation: Asymmetric Transfer Hydrogenation with Bifunctional Ruthenium Catalysts

Journal of the American Chemical Society, 2013-02, Vol.135 (7), p.2604-2619

2013

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Catalytic Reductive Transformations of Carboxylic and Carbonic Acid Derivatives Using Molecular Hydrogen

ACS catalysis, 2012-08, Vol.2 (8), p.1718-1741

2012

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The role of the metal-bound N–H functionality in Noyori-type molecular catalysts

Nature reviews. Chemistry, 2018-12, Vol.2 (12), p.396-408

2018

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Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5312-5324

2022

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Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers

PloS one, 2022-02, Vol.17 (2), p.e0263849-e0263849

2022

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Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of CX (X = O, N) Functionalities

Journal of the American Chemical Society, 2019-09, Vol.141 (38), p.15230-15239

2019

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Unravelling the Mechanism of the Asymmetric Hydrogenation of Acetophenone by [RuX2(diphosphine)(1,2-diamine)] Catalysts

Journal of the American Chemical Society, 2014-03, Vol.136 (9), p.3505-3521

2014

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Mechanism of Potassium tert-Butoxide-Catalyzed Ketones Hydrogenation in the Solution Phase

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-07, Vol.125 (26), p.5726-5737

2021

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Practical Selective Hydrogenation of α‑Fluorinated Esters with Bifunctional Pincer-Type Ruthenium(II) Catalysts Leading to Fluorinated Alcohols or Fluoral Hemiacetals

Journal of the American Chemical Society, 2013-07, Vol.135 (26), p.9600-9603

2013

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The Pt-Catalyzed Ethylene Hydroamination by Aniline: A Computational Investigation of the Catalytic Cycle

Journal of the American Chemical Society, 2010-10, Vol.132 (39), p.13799-13812

2010

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On the existence of CO32− microsolvated clusters: a theoretical study

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (20), p.14046-14055

2023

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On the existence of CO 3 2- microsolvated clusters: a theoretical study

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (20), p.14046-14055

2023

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Electronic structure with direct diagonalization on a D-wave quantum annealer

Scientific reports, 2020-11, Vol.10 (1), p.20753-20753, Article 20753

2020

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Dearomatization and Functionalization of Terpyridine Ligands Leading to Unprecedented Zwitterionic Meisenheimer Aluminum Complexes and Their Use in Catalytic Hydroboration

ACS catalysis, 2019-02, Vol.9 (2), p.874-884

2019

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Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Chemical science (Cambridge), 2023-03, Vol.14 (9), p.2405-2418

2023

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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

Journal of the American Chemical Society, 2019-02, Vol.141 (6), p.2661-2677

2019

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Computing molecular excited states on a D-Wave quantum annealer

Scientific reports, 2021-09, Vol.11 (1), p.18796-18796, Article 18796

2021

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Variational quantum eigensolver with reduced circuit complexity

npj quantum information, 2022-08, Vol.8 (1), p.1-10, Article 96

2022

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Quantum Simulation of Molecular Response Properties in the NISQ Era

Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9136-9150

2023

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Enantioselectivity in the Noyori–Ikariya Asymmetric Transfer Hydrogenation of Ketones

Organometallics, 2021-05, Vol.40 (9), p.1402-1410

2021

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Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms

Alkali Metal Alkoxides in Noyori‐Type Hydrogenations

Why Does Alkylation of the N–H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover?

Isolating intermediates

The mechanism of enantioselective ketone reduction with Noyori and Noyori-Ikariya bifunctional catalysts

Quantum Chemical Calculations with the Inclusion of Nonspecific and Specific Solvation: Asymmetric Transfer Hydrogenation with Bifunctional Ruthenium Catalysts

Catalytic Reductive Transformations of Carboxylic and Carbonic Acid Derivatives Using Molecular Hydrogen

The role of the metal-bound N–H functionality in Noyori-type molecular catalysts

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers

Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of CX (X = O, N) Functionalities

Unravelling the Mechanism of the Asymmetric Hydrogenation of Acetophenone by [RuX2(diphosphine)(1,2-diamine)] Catalysts

Mechanism of Potassium tert-Butoxide-Catalyzed Ketones Hydrogenation in the Solution Phase

Practical Selective Hydrogenation of α‑Fluorinated Esters with Bifunctional Pincer-Type Ruthenium(II) Catalysts Leading to Fluorinated Alcohols or Fluoral Hemiacetals

The Pt-Catalyzed Ethylene Hydroamination by Aniline: A Computational Investigation of the Catalytic Cycle

On the existence of CO32− microsolvated clusters: a theoretical study

On the existence of CO 3 2- microsolvated clusters: a theoretical study

Electronic structure with direct diagonalization on a D-wave quantum annealer

Dearomatization and Functionalization of Terpyridine Ligands Leading to Unprecedented Zwitterionic Meisenheimer Aluminum Complexes and Their Use in Catalytic Hydroboration

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Cleavage of N–H Bond of Ammonia via Metal–Ligand Cooperation Enables Rational Design of a Conceptually New Noyori–Ikariya Catalyst

Computing molecular excited states on a D-Wave quantum annealer

Variational quantum eigensolver with reduced circuit complexity

Quantum Simulation of Molecular Response Properties in the NISQ Era

Enantioselectivity in the Noyori–Ikariya Asymmetric Transfer Hydrogenation of Ketones

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