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Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

The Journal of chemical physics, 2024-04, Vol.160 (14)

2024

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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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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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Re-integration with anchor points algorithm for ab initio molecular dynamics

The Journal of chemical physics, 2021-08, Vol.155 (7), p.074106-074106

2021

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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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Simultaneous Optimization of Nuclear–Electronic Orbitals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-10, Vol.126 (39), p.7033-7039

2022

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Long-range-corrected Rung 3.5 density functional approximations

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104112-104112

2018

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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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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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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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Improved Geometries and Frequencies with the PFD-3B DFT Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (34), p.5814-5820

2022

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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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Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (12), p.2498-2506

2024

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Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (49), p.10296-10311

2020

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Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164101-164101

2020

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Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

The journal of physical chemistry letters, 2023-07, Vol.14 (29), p.6522-6531

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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Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game

The journal of physical chemistry letters, 2017-09, Vol.8 (17), p.4314-4318

2017

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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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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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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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M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4804-4815

2019

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Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164116-164116

2014

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Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

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

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

Re-integration with anchor points algorithm for ab initio molecular dynamics

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

Simultaneous Optimization of Nuclear–Electronic Orbitals

Long-range-corrected Rung 3.5 density functional approximations

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

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

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

Improved Geometries and Frequencies with the PFD-3B DFT Method

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

Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF

Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game

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

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

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

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

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