The potential for machine learning in hybrid QM/MM calculations

An atomistic fingerprint algorithm for learning ab initio molecular force fields

(2018) Yu-Hang Tang et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

(2018) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

(2017) A. O. Dohn et al.   Journal of Chemical Theory and Computation

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

(2017) Peter G. Boyd et al.   Journal of Physical Chemistry Letters

Addressing uncertainty in atomistic machine learning

(2017) Andrew A. Peterson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

(2017) Adam W. Duster et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

(2017) Kamal Choudhary et al.   Scientific Data

A QM/MM approach for low-symmetry defects in metals

(2016) Liam Huber et al.   COMPUTATIONAL MATERIALS SCIENCE

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Acceleration of saddle-point searches with machine learning

(2016) Andrew A. Peterson   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

A general forcefield for accurate phonon properties of metal–organic frameworks

(2016) Jessica K. Bristow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adaptive quantum mechanics/molecular mechanics methods

(2016) Min Zheng et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Recent advances in QM/MM free energy calculations using reference potentials

(2015) Fernanda Duarte et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers

(2015) Marco Caccin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting

(2015) Ryan Gotchy Mullen et al.   Journal of Chemical Theory and Computation

Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2

(2015) Lucas Modesto-Costa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Grain-Boundary-Dependent CO2 Electroreduction Activity

(2015) Xiaofeng Feng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization

(2015) Zachary T Trautt et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Atomistic Simulation of Tensile Deformation Behavior of ∑5 Tilt Grain Boundaries in Copper Bicrystal

(2014) Liang Zhang et al.   Scientific Reports

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

(2013) Chandler A. Becker et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

(2013) Steffen Lindert et al.   Journal of Chemical Theory and Computation

Methods for computational chemistry

(2013) Walter Thiel et al.   NATURE

Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide

(2013) Arend M. van der Zande et al.   NATURE MATERIALS

Multiscale quantum/atomistic coupling using constrained density functional theory

(2013) Xu Zhang et al.   PHYSICAL REVIEW B

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

(2012) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

(2011) Ivano Tavernelli et al.   CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene

(2010) R. Grantab et al.   SCIENCE

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Deposition of an oxomanganese water oxidation catalyst on TiO2 nanoparticles: computational modeling, assembly and characterization

(2009) Gonghu Li et al.   Energy & Environmental Science

Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment

(2009) Marcus Böckmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

(2008) Hao Hu et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS