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libMBD: A general-purpose package for scalable quantum many-body dispersion calculations

The Journal of chemical physics, 2023-11, Vol.159 (17)

2023

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Accelerating the density-functional tight-binding method using graphical processing units

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084802-084802

2023

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Self-Consistent Potential Correction for Charged Periodic Systems

Physical review letters, 2021-02, Vol.126 (7), p.076401-076401, Article 076401

2021

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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

The Journal of chemical physics, 2024-06, Vol.160 (22)

2024

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SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Journal of computational chemistry, 2015-10, Vol.36 (27), p.2075-2087

2015

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Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers

Nanoscale, 2022-02, Vol.14 (7), p.2816-2825

2022

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Plasmon-driven sub-picosecond breathing of metal nanoparticles

Nanoscale, 2017-09, Vol.9 (34), p.12391-12397

2017

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Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does

ChemElectroChem, 2023-10, Vol.10 (20), p.n/a

2023

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Optimized hybrid functionals for defect calculations in semiconductors

Journal of applied physics, 2019-10, Vol.126 (13)

2019

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Proper Surface Termination for Luminescent Near-Surface NV Centers in Diamond

Nano letters, 2014-08, Vol.14 (8), p.4772-4777

2014

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The State of Fortran

Computing in science & engineering, 2022-03, Vol.24 (2), p.63-72

2022

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Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects

Physical review. B, Condensed matter and materials physics, 2014-02, Vol.89 (7), Article 075203

2014

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Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems

Journal of physical chemistry. C, 2011-03, Vol.115 (8), p.3443-3446

2011

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Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning

The journal of physical chemistry letters, 2022-11, Vol.13 (43), p.10132-10139

2022

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Accurate defect levels obtained from the HSE06 range-separated hybrid functional

Physical review. B, Condensed matter and materials physics, 2010-04, Vol.81 (15), p.153203, Article 153203

2010

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A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4454-4469

2020

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Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1737-1747

2017

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Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1436-1448

2016

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Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.3877-3888

2023

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An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.266-278

2010

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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1771-1781

2021

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Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2652-2660

2018

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Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials

Scientific reports, 2022-01, Vol.12 (1), p.1551-1551, Article 1551

2022

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Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2024-02, Vol.954, p.118044, Article 118044

2024

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Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7592-7605

2023

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libMBD: A general-purpose package for scalable quantum many-body dispersion calculations

Accelerating the density-functional tight-binding method using graphical processing units

Self-Consistent Potential Correction for Charged Periodic Systems

Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers

Plasmon-driven sub-picosecond breathing of metal nanoparticles

Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does

Optimized hybrid functionals for defect calculations in semiconductors

Proper Surface Termination for Luminescent Near-Surface NV Centers in Diamond

The State of Fortran

Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects

Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems

Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding

Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials

Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

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