Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development

Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach

(2022) Akshaya Kumar Das et al.   Journal of Chemical Theory and Computation

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

(2021) Yuezhi Mao et al.   Annual Review of Physical Chemistry

Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer

(2021) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory

(2021) Apurba Nandi et al.   JOURNAL OF CHEMICAL PHYSICS

The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions

(2021) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Four Generations of High-Dimensional Neural Network Potentials

(2021) Jörg Behler   CHEMICAL REVIEWS

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

(2021) Ethan F. Bull-Vulpe et al.   JOURNAL OF CHEMICAL PHYSICS

Effective Two-Body Interactions

(2021) Cameron Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions

(2021) John M. Herbert   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD)

(2021) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Machine Learning for Molecular Simulation

(2020) Frank Noé et al.   Annual Review of Physical Chemistry

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

(2020) Marc Riera et al.   Journal of Chemical Theory and Computation

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

(2020) Stefan Seritan et al.   Journal of Chemical Information and Modeling

Active learning of many-body configuration space: Application to the Cs+–water MB-nrg potential energy function as a case study

(2020) Yaoguang Zhai et al.   JOURNAL OF CHEMICAL PHYSICS

SAPT codes for calculations of intermolecular interaction energies

(2020) Javier Garcia et al.   JOURNAL OF CHEMICAL PHYSICS

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

(2020) Stefan Seritan et al.   JOURNAL OF CHEMICAL PHYSICS

Neural Network Potential Energy Surfaces for Small Molecules and Reactions

(2020) Sergei Manzhos et al.   CHEMICAL REVIEWS

The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions

(2020) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

(2020) Marc Riera et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions

(2019) Johannes Niskanen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations.

(2019) Apurba Nandi et al.   Journal of Chemical Theory and Computation

Classical Pauli repulsion: An anisotropic, atomic multipole model

(2019) Joshua A. Rackers et al.   JOURNAL OF CHEMICAL PHYSICS

Nine questions on energy decomposition analysis

(2019) Juan Andrés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis

(2019) Akshaya K. Das et al.   Journal of Chemical Theory and Computation

Fantasy versus reality in fragment-based quantum chemistry

(2019) John M. Herbert   JOURNAL OF CHEMICAL PHYSICS

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2–· and Pyridine and Imidazole

(2019) Matthias Loipersberger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent developments in symmetry‐adapted perturbation theory

(2019) Konrad Patkowski   Wiley Interdisciplinary Reviews-Computational Molecular Science

Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground

(2019) Christoph Schran et al.   Journal of Chemical Theory and Computation

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

(2019) Kuan-Yu Liu et al.   Journal of Chemical Theory and Computation

Permutationally Invariant Potential Energy Surfaces

(2018) Chen Qu et al.   Annual Review of Physical Chemistry

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

(2018) Thuong T. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Water-like anomalies as a function of tetrahedrality

(2018) John Russo et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory

(2018) Jinfeng Liu et al.   Chemical Science

Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

(2018) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

(2018) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

(2018) Akshaya K. Das et al.   Journal of Chemical Theory and Computation

Assessing the Importance of the H2–H2O–H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment

(2018) Chen Qu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces

(2017) Marc Riera et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations

(2017) Omar Demerdash et al.   JOURNAL OF CHEMICAL PHYSICS

Maxima in the thermodynamic response and correlation functions of deeply supercooled water

(2017) Kyung Hwan Kim et al.   SCIENCE

The interfacial structure of water droplets in a hydrophobic liquid

(2017) Nikolay Smolentsev et al.   Nature Communications

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

(2016) Justin A. Lemkul et al.   CHEMICAL REVIEWS

Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

(2016) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

(2016) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase

(2016) Omar Demerdash et al.   Journal of Chemical Theory and Computation

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

(2016) Pushp Bajaj et al.   Journal of Chemical Theory and Computation

Dipole and quadrupole polarizabilities of the water molecule as a function of geometry

(2016) Oleksandr Loboda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

(2016) Paul R. Horn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

(2016) Marc Riera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

(2015) Jonathan Thirman et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates

(2015) Zahra Homayoon et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions

(2015) Daniel J. Arismendi-Arrieta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The structural origin of anomalous properties of liquid water

(2015) Anders Nilsson et al.   Nature Communications

Polarizable force fields for molecular dynamics simulations of biomolecules

(2015) Christopher M. Baker   Wiley Interdisciplinary Reviews-Computational Molecular Science

Predictions for water clusters from a first-principles two- and three-body force field

(2014) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the many-body expansion for large systems. I. Precision considerations

(2014) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Blind prediction of solvation free energies from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature

(2014) J. A. Sellberg et al.   NATURE

Many-Body Convergence of the Electrostatic Properties of Water

(2013) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

A Hierarchy of Static Correlation Models

(2013) Deborah L. Crittenden   JOURNAL OF PHYSICAL CHEMISTRY A

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

(2012) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

(2010) J. M. Bowman et al.   Journal of Physical Chemistry Letters

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham et al.   JOURNAL OF CHEMICAL PHYSICS

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS