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Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

The journal of physical chemistry. B, 2010-04, Vol.114 (16), p.5547-5555

2010

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Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

Journal of computational chemistry, 2016-04, Vol.37 (9), p.861-870

2016

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Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Journal of computational chemistry, 2020-05, Vol.41 (13), p.1242-1251

2020

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How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media

The journal of physical chemistry. B, 2008-01, Vol.112 (2), p.414-423

2008

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How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Journal of computational chemistry, 2018-05, Vol.39 (12), p.735-742

2018

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Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-05, Vol.313, p.124097, Article 124097

2024

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Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Journal of molecular biology, 2008-10, Vol.383 (1), p.106-121

2008

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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Journal of computational chemistry, 2021-05, Vol.42 (14), p.970-981

2021

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Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Journal of the American Chemical Society, 2024-03, Vol.146 (10), p.6721-6732

2024

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Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.2947-2954

2022

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Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Journal of computational chemistry, 2003-04, Vol.24 (6), p.760-769

2003

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Quantifying Electron Delocalization in Electrides

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.79-91

2016

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Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3445-3445

2020

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Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study

The journal of physical chemistry. B, 2006-07, Vol.110 (27), p.13608-13613

2006

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Solvent effects. 1. The mediation of electrostatic effects by solvents

Journal of the American Chemical Society, 1991-06, Vol.113 (13), p.4776-4782

1991

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Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Journal of physical chemistry. C, 2011-03, Vol.115 (10), p.4297-4306

2011

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Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

Journal of the American Chemical Society, 1992-02, Vol.114 (5), p.1645-1652

1992

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State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

JACS Au, 2023-02, Vol.3 (2), p.358-367

2023

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Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid

Journal of the American Chemical Society, 1992-01, Vol.114 (2), p.523-529

1992

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Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

Journal of physical chemistry (1952), 1996-10, Vol.100 (40), p.16098-16104

1996

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Using redundant internal coordinates to optimize equilibrium geometries and transition states

Journal of computational chemistry, 1996-01, Vol.17 (1), p.49-56

1996

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The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study

Chemical physics letters, 2007-04, Vol.438 (4), p.208-212

2007

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Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

The journal of physical chemistry. B, 2004-04, Vol.108 (13), p.4210-4220

2004

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CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations

Journal of photochemistry and photobiology. A, Chemistry., 2007-08, Vol.190 (2), p.207-227

2007

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A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Journal of molecular structure. Theochem, 1999-04, Vol.461, p.1-21

1999

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Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides

Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Quantifying Electron Delocalization in Electrides

Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study

Solvent effects. 1. The mediation of electrostatic effects by solvents

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

Using redundant internal coordinates to optimize equilibrium geometries and transition states

The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study

Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

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