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Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.776-794

2022

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Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.112-124

2012

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Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

Journal of chemical theory and computation, 2009-08, Vol.5 (8), p.2074-2087

2009

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A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states

Quantum science and technology, 2021-04, Vol.6 (2), p.24004

2021

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Calculating energy derivatives for quantum chemistry on a quantum computer

npj quantum information, 2019-12, Vol.5 (1), p.1-12, Article 113

2019

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Dynamic Disorder Drives Exciton Transfer in Tubular Chlorosomal Assemblies

The journal of physical chemistry. B, 2020-05, Vol.124 (20), p.4026-4035

2020

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Alternating syn-anti bacteriochlorophylls form concentric helical nanotubes in chlorosomes

Proceedings of the National Academy of Sciences - PNAS, 2009-05, Vol.106 (21), p.8525-8530

2009

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Contrasting Modes of Self-Assembly and Hydrogen-Bonding Heterogeneity in Chlorosomes of Chlorobaculum tepidum

Journal of physical chemistry. C, 2018-07, Vol.122 (26), p.14877-14888

2018

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Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications

Physical review research, 2021-08, Vol.3 (3), Article 033127

2021

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Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3216-3225

2011

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Freestanding non-covalent thin films of the propeller-shaped polycyclic aromatic hydrocarbon decacyclene

Nature communications, 2022-04, Vol.13 (1), p.1920-1920, Article 1920

2022

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In-Silico Design of a Donor–Antenna–Acceptor Supramolecular Complex for Photoinduced Charge Separation

Journal of physical chemistry. C, 2014-07, Vol.118 (29), p.15600-15609

2014

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Limiting Molecular Twisting: Upgrading a Donor–Acceptor Dye to Drive H2 Evolution

Advanced science, 2024-10, Vol.11 (40), p.e2403454-n/a

2024

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Structural Variability in Wild-Type and bchQ bchR Mutant Chlorosomes of the Green Sulfur Bacterium Chlorobaculum tepidum

Biochemistry (Easton), 2012-06, Vol.51 (22), p.4488-4498

2012

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Structure Determination of a Bio-Inspired Self-Assembled Light-Harvesting Antenna by Solid-State NMR and Molecular Modeling

The journal of physical chemistry. B, 2013-09, Vol.117 (38), p.11292-11298

2013

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Proton Displacements Coupled to Primary Electron Transfer in the Rhodobacter sphaeroides Reaction Center

The journal of physical chemistry. B, 2013-09, Vol.117 (38), p.11162-11168

2013

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The role of chirality and plastic crystallinity in the optical and mechanical properties of chlorosomes

iScience, 2022-01, Vol.25 (1), p.103618-103618, Article 103618

2022

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Zinc chlorins for artificial light-harvesting self-assemble into antiparallel stacks forming a microcrystalline solid-state material

Proceedings of the National Academy of Sciences - PNAS, 2009-07, Vol.106 (28), p.11472-11477

2009

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Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts

Chemphyschem, 2012-01, Vol.13 (1), p.140-146

2012

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Molecular Catalytic Assemblies for Electrodriven Water Splitting

ChemPlusChem (Weinheim, Germany), 2013-01, Vol.78 (1), p.35-47

2013

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Solid-State NMR of Nanomachines Involved in Photosynthetic Energy Conversion

Annual review of biophysics, 2013-05, Vol.42 (1), p.675-699

2013

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Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution: A Combined DFT and Car−Parrinello Molecular Dynamics Study

Journal of the American Chemical Society, 2004-04, Vol.126 (13), p.4355-4365

2004

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Effect of Anchoring Dynamics on Proton‐Coupled Electron Transfer in the Ru(bda) Coordination Oligomer on a Graphitic Surface

ChemPlusChem (Weinheim, Germany), 2024-08, Vol.89 (8), p.e202400082-n/a

2024

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DFT Study of the Active Intermediate in the Fenton Reaction

Chemistry : a European journal, 2001-07, Vol.7 (13), p.2775-2783

2001

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O2 Evolution in the Fenton Reaction

Chemistry : a European journal, 2003-07, Vol.9 (14), p.3436-3444

2003

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Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states

Calculating energy derivatives for quantum chemistry on a quantum computer

Dynamic Disorder Drives Exciton Transfer in Tubular Chlorosomal Assemblies

Alternating syn-anti bacteriochlorophylls form concentric helical nanotubes in chlorosomes

Contrasting Modes of Self-Assembly and Hydrogen-Bonding Heterogeneity in Chlorosomes of Chlorobaculum tepidum

Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications

Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance

Freestanding non-covalent thin films of the propeller-shaped polycyclic aromatic hydrocarbon decacyclene

In-Silico Design of a Donor–Antenna–Acceptor Supramolecular Complex for Photoinduced Charge Separation

Limiting Molecular Twisting: Upgrading a Donor–Acceptor Dye to Drive H2 Evolution

Structural Variability in Wild-Type and bchQ bchR Mutant Chlorosomes of the Green Sulfur Bacterium Chlorobaculum tepidum

Structure Determination of a Bio-Inspired Self-Assembled Light-Harvesting Antenna by Solid-State NMR and Molecular Modeling

Proton Displacements Coupled to Primary Electron Transfer in the Rhodobacter sphaeroides Reaction Center

The role of chirality and plastic crystallinity in the optical and mechanical properties of chlorosomes

Zinc chlorins for artificial light-harvesting self-assemble into antiparallel stacks forming a microcrystalline solid-state material

Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts

Molecular Catalytic Assemblies for Electrodriven Water Splitting

Solid-State NMR of Nanomachines Involved in Photosynthetic Energy Conversion

Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution: A Combined DFT and Car−Parrinello Molecular Dynamics Study

Effect of Anchoring Dynamics on Proton‐Coupled Electron Transfer in the Ru(bda) Coordination Oligomer on a Graphitic Surface

DFT Study of the Active Intermediate in the Fenton Reaction

O2 Evolution in the Fenton Reaction

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