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Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II

Nature chemistry, 2013-08, Vol.5 (8), p.660-666

2013

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High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

The Journal of chemical physics, 2009-06, Vol.130 (23), p.234114-234114-21

2009

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Machine‐Learning Classification for the Prediction of Catalytic Activity of Organic Photosensitizers in the Nickel(II)‐Salt‐Induced Synthesis of Phenols

Angewandte Chemie International Edition, 2023-03, Vol.62 (11), p.e202219107-n/a

International ed. in English, 2023

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A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084101-084101

2022

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Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer

The Journal of chemical physics, 2014-03, Vol.140 (10), p.104112-104112

2014

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Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.283-299

2015

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Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4347-4351

2016

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Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5120-5131

2015

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Substituent and Solvent Effects on the Photoisomerization of Cinnamate Derivatives: An XMS-CASPT2 Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (4), p.497-505

2022

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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Chemical physics letters, 2004-07, Vol.393 (1), p.51-57

2004

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Canonical transformation theory for multireference problems

The Journal of chemical physics, 2006-05, Vol.124 (19), p.194106-194106-16

2006

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Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

The Journal of chemical physics, 2023-04, Vol.158 (15)

2023

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Comment on “Canonical transcorrelated theory with projected Slater-type geminals” [J. Chem. Phys. 136, 084107 (2012)]

The Journal of chemical physics, 2023-02, Vol.158 (5), p.057101-057101

2023

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Artificial Neural Networks Applied as Molecular Wave Function Solvers

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3513-3529

2020

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A long-range-corrected time-dependent density functional theory

The Journal of chemical physics, 2004-05, Vol.120 (18), p.8425-8433

2004

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Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran

Journal of chemical theory and computation, 2013-10, Vol.9 (10), p.4462-4469

2013

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Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4829-4840

2017

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Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

The Journal of chemical physics, 2010-01, Vol.132 (2), p.024105-024105-9

2010

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Canonical transformation theory from extended normal ordering

The Journal of chemical physics, 2007-09, Vol.127 (10), p.104107-104107-14

2007

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Impact of Hydrophobic/Hydrophilic Balance on Aggregation Pathways, Morphologies, and Excited-State Dynamics of Amphiphilic Diketopyrrolopyrrole Dyes in Aqueous Media

Journal of the American Chemical Society, 2022-12, Vol.144 (49), p.22479-22492

2022

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Determination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2)

Scientific reports, 2022-09, Vol.12 (1), p.15091-15091, Article 15091

2022

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Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

The Journal of chemical physics, 2022-06, Vol.156 (22), p.224102-224102

2022

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Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

The Journal of chemical physics, 2014-02, Vol.140 (5), p.054303-054303

2014

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Lifetimes of Be32- and Mg32- Cluster Dianions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (17), p.3579-3588

2021

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Thermally Stable Array of Discrete C60s on a Two-Dimensional Crystalline Adlayer of Macrocycles both in Vacuo and under Ambient Pressure

Journal of the American Chemical Society, 2022-04, Vol.144 (15), p.6749-6758

2022

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Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

Machine‐Learning Classification for the Prediction of Catalytic Activity of Organic Photosensitizers in the Nickel(II)‐Salt‐Induced Synthesis of Phenols

A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer

Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory

Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization

Substituent and Solvent Effects on the Photoisomerization of Cinnamate Derivatives: An XMS-CASPT2 Study

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Canonical transformation theory for multireference problems

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Comment on “Canonical transcorrelated theory with projected Slater-type geminals” [J. Chem. Phys. 136, 084107 (2012)]

Artificial Neural Networks Applied as Molecular Wave Function Solvers

A long-range-corrected time-dependent density functional theory

Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

Canonical transformation theory from extended normal ordering

Impact of Hydrophobic/Hydrophilic Balance on Aggregation Pathways, Morphologies, and Excited-State Dynamics of Amphiphilic Diketopyrrolopyrrole Dyes in Aqueous Media

Determination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2)

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

Lifetimes of Be32- and Mg32- Cluster Dianions

Thermally Stable Array of Discrete C60s on a Two-Dimensional Crystalline Adlayer of Macrocycles both in Vacuo and under Ambient Pressure

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