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A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2193-2196

2012

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Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

Journal of chemical theory and computation, 2006-05, Vol.2 (3), p.835-839

2006

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Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3323-3334

2011

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Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

Journal of chemical theory and computation, 2010-02, Vol.6 (2), p.370-383

2010

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Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3540-3547

2011

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Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3304-3313

2011

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Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.456-466

2011

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Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Journal of chemical theory and computation, 2009-10, Vol.5 (10), p.2687-2693

2009

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On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4925-4933

2016

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Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4907-4913

2017

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Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5577-5585

2014

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Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Journal of chemical theory and computation, 2009-01, Vol.5 (1), p.222-234

2009

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Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6424-6432

2017

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A Density Functional with Spherical Atom Dispersion Terms

Journal of chemical theory and computation, 2012-12, Vol.8 (12), p.4989-5007

2012

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Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2591-2603

2017

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Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3711-3718

2016

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Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L‑Edge X‑ray Absorption Spectra

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.141-150

2022

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Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.2975-2984

2020

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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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Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2974-2982

2019

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M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures

Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9102-9117

2023

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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

Journal of chemical theory and computation, 2006-05, Vol.2 (3), p.815-826

2006

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Oscillator Strengths in ONIOM Excited State Calculations

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.180-187

2011

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A Bond-Energy/Bond-Order and Populations Relationship

Journal of chemical theory and computation, 2022-08, Vol.18 (8), p.4774-4794

2022

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Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1633-1641

2019

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A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians

A Density Functional with Spherical Atom Dispersion Terms

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L‑Edge X‑ray Absorption Spectra

Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method

M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

Oscillator Strengths in ONIOM Excited State Calculations

A Bond-Energy/Bond-Order and Populations Relationship

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

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