High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set

Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

(2021) Akshay Krishna Ammothum Kandy et al.   Journal of Chemical Theory and Computation

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

(2021) Rebecca K. Lindsey et al.   JOURNAL OF CHEMICAL PHYSICS

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

(2021) Nir Goldman et al.   Journal of Chemical Theory and Computation

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

(2021) Anders S. Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

(2020) Chiara Panosetti et al.   Journal of Chemical Theory and Computation

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

(2020) Justin S. Smith et al.   Scientific Data

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions

(2020) Rebecca K. Lindsey et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

(2020) Martin Stöhr et al.   Journal of Physical Chemistry Letters

Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields

(2020) Huziel E. Sauceda et al.   JOURNAL OF CHEMICAL PHYSICS

Active learning for robust, high-complexity reactive atomistic simulations

(2020) Rebecca K. Lindsey et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the detonation state of HN3 with quantum accuracy

(2020) Cong Huy Pham et al.   JOURNAL OF CHEMICAL PHYSICS

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations

(2019) Junmian Zhu et al.   MRS Communications

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning

(2018) Julian J. Kranz et al.   Journal of Chemical Theory and Computation

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

(2018) Nir Goldman et al.   Journal of Chemical Theory and Computation

A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians

(2018) Haichen Li et al.   Journal of Chemical Theory and Computation

Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions

(2018) Rebecca K. Lindsey et al.   Journal of Chemical Theory and Computation

ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon

(2017) Rebecca K. Lindsey et al.   Journal of Chemical Theory and Computation

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

(2017) Maja Gruden et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

(2017) Alexander G. Shtukenberg et al.   Chemical Science

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

(2016) Anders S. Christensen et al.   CHEMICAL REVIEWS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

(2016) Lucas Koziol et al.   Journal of Chemical Theory and Computation

Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions

(2015) Nir Goldman et al.   Journal of Chemical Theory and Computation

Automatized Parameterization of DFTB Using Particle Swarm Optimization

(2015) Chien-Pin Chou et al.   Journal of Chemical Theory and Computation

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

(2015) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

(2014) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

(2013) Matti Hellström et al.   Journal of Physical Chemistry C

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures

(2013) Nir Goldman et al.   Journal of Physical Chemistry C

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Water clusters to nanodrops: a tight-binding density functional study

(2012) Pere Miró et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions

(2011) Nir Goldman et al.   Journal of Physical Chemistry C

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

(2010) Robert Huenerbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS