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Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

Chemical science (Cambridge), 2023-03, Vol.14 (11), p.2915-2927

2023

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Explicitly correlated frequency-independent second-order green's function for accurate ionization energies

Journal of computational chemistry, 2016-10, Vol.37 (27), p.2447-2453

2016

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Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

npj computational materials, 2021-05, Vol.7 (1), p.1-9, Article 70

2021

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Post-Hartree–Fock method in quantum chemistry for quantum computer

The European physical journal. ST, Special topics, 2021-06, Vol.230 (4), p.1037-1051

2021

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Interaction Energy of Large Molecules from Restrained Denominator MP2-F12

Journal of chemical theory and computation, 2014-11, Vol.10 (11), p.4857-4861

2014

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Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects

Journal of the American Chemical Society, 2005-03, Vol.127 (11), p.4021-4032

2005

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Optimizing Parameterized Quantum Circuits With Free-Axis Single-Qubit Gates

IEEE transactions on quantum engineering, 2023, Vol.4, p.1-16

2023

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Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)−Vinyl Complex? Theoretical Study

Journal of the American Chemical Society, 2008-10, Vol.130 (39), p.12975-12985

2008

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Massively parallel MP2-F12 calculations on the K computer

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.333-341

2015

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Extensivity of energy and electronic and vibrational structure methods for crystals

Annual review of physical chemistry, 2012-01, Vol.63 (1), p.131-153

2012

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Perspective: Explicitly correlated electronic structure theory for complex systems

The Journal of chemical physics, 2017-02, Vol.146 (8), p.080901-080901

2017

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Analytical Formulation of the Second-Order Derivative of Energy for the Orbital-Optimized Variational Quantum Eigensolver: Application to Polarizability

Journal of chemical theory and computation, 2023-04, Vol.19 (7), p.1998-2009

2023

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A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity

Organometallics, 2009-04, Vol.28 (8), p.2583-2594

2009

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Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules

Organometallics, 2006-07, Vol.25 (14), p.3352-3363

2006

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Alternative formulation of explicitly correlated third-order Møller-Plesset perturbation theory

Molecular physics, 2013-09, Vol.111 (16-17), p.2516-2522

2013

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Charge-consistent redefinition of Fock integrals

Chemical physics, 2012-06, Vol.401, p.152-156

2012

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Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers

Digital discovery, 2023-06, Vol.2 (3), p.89-818

2023

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Theoretical and computational studies of organometallic reactions: successful or not?

Chemical record, 2010-03, Vol.10 (1), p.29-45

2010

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It Takes More Than an Imine: The Role of the Central Atom on the Electron-Accepting Ability of Benzotriazole and Benzothiadiazole Oligomers

Journal of the American Chemical Society, 2012-02, Vol.134 (5), p.2599-2612

2012

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Simulating time evolution with fully optimized single-qubit gates on parametrized quantum circuits

Physical review. A, 2022-06, Vol.105 (6), Article 062421

2022

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Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-08, Vol.111 (32), p.7915-7924

2007

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Conjugated polymers for pure UV light emission: Poly(meta-phenylenes)

Journal of polymer science. Part B, Polymer physics, 2011-04, Vol.49 (8), p.557-565

2011

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Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-03, Vol.112 (9), p.1946-1955

2008

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On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12461-12469

2009

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Multiple comonomer concentrations prediction from FTIR spectra with quantum chemistry-based interpretation

MRS communications, 2024-05, Vol.14 (3), p.439-444

2024

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Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

Explicitly correlated frequency-independent second-order green's function for accurate ionization energies

Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

Post-Hartree–Fock method in quantum chemistry for quantum computer

Interaction Energy of Large Molecules from Restrained Denominator MP2-F12

Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects

Optimizing Parameterized Quantum Circuits With Free-Axis Single-Qubit Gates

Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)−Vinyl Complex? Theoretical Study

Massively parallel MP2-F12 calculations on the K computer

Extensivity of energy and electronic and vibrational structure methods for crystals

Perspective: Explicitly correlated electronic structure theory for complex systems

Analytical Formulation of the Second-Order Derivative of Energy for the Orbital-Optimized Variational Quantum Eigensolver: Application to Polarizability

A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity

Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules

Alternative formulation of explicitly correlated third-order Møller-Plesset perturbation theory

Charge-consistent redefinition of Fock integrals

Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers

Theoretical and computational studies of organometallic reactions: successful or not?

It Takes More Than an Imine: The Role of the Central Atom on the Electron-Accepting Ability of Benzotriazole and Benzothiadiazole Oligomers

Simulating time evolution with fully optimized single-qubit gates on parametrized quantum circuits

Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction

Conjugated polymers for pure UV light emission: Poly(meta-phenylenes)

Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes

On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations

Multiple comonomer concentrations prediction from FTIR spectra with quantum chemistry-based interpretation

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