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

Abstract

Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. University of California, San Diego, CA (United States)
Publication Date:
Research Org.:
Univ. of California, San Diego, CA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1853350
Grant/Contract Number:  
SC0019490; AC02-05CH11231; ACI-1642336; FA9550-16-1-0 327; ACI-1548 562
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 155; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; molecular dynamics; liquids; thermodynamic properties; quantum mechanical calculations; atomic and molecular clusters; many body systems; electronic structure methods; machine learning; molecular simulations; molecular dynamics software

Citation Formats

Bull-Vulpe, Ethan F., Riera, Marc, Götz, Andreas W., and Paesani, Francesco. MB-Fit: Software infrastructure for data-driven many-body potential energy functions. United States: N. p., 2021. Web. doi:10.1063/5.0063198.
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Bull-Vulpe, Ethan F., Riera, Marc, Götz, Andreas W., & Paesani, Francesco. MB-Fit: Software infrastructure for data-driven many-body potential energy functions. United States. https://doi.org/10.1063/5.0063198
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Bull-Vulpe, Ethan F., Riera, Marc, Götz, Andreas W., and Paesani, Francesco. Thu . "MB-Fit: Software infrastructure for data-driven many-body potential energy functions". United States. https://doi.org/10.1063/5.0063198. https://www.osti.gov/servlets/purl/1853350.
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@article{osti_1853350,
title = {MB-Fit: Software infrastructure for data-driven many-body potential energy functions},
author = {Bull-Vulpe, Ethan F. and Riera, Marc and Götz, Andreas W. and Paesani, Francesco},
abstractNote = {Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.},
doi = {10.1063/5.0063198},
journal = {Journal of Chemical Physics},
number = 12,
volume = 155,
place = {United States},
year = {Thu Sep 23 00:00:00 EDT 2021},
month = {Thu Sep 23 00:00:00 EDT 2021}
}
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Works referenced in this record:

The vibrational proton potential in bulk liquid water and ice
journal, April 2008

  • Burnham, C. J.; Anick, D. J.; Mankoo, P. K.
  • The Journal of Chemical Physics, Vol. 128, Issue 15
  • DOI: 10.1063/1.2895750

A Roadmap to the Ammonia Economy
journal, June 2020

Relationship between Hydrogen-Bonding Motifs and the 1b 1 Splitting in the X-ray Emission Spectrum of Liquid Water
journal, April 2021

  • Cruzeiro, Vinícius Wilian D.; Wildman, Andrew; Li, Xiaosong
  • The Journal of Physical Chemistry Letters, Vol. 12, Issue 16
  • DOI: 10.1021/acs.jpclett.1c00486

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy
journal, May 2017

  • Brown, Sandra E.; Götz, Andreas W.; Cheng, Xiaolu
  • Journal of the American Chemical Society, Vol. 139, Issue 20
  • DOI: 10.1021/jacs.7b03143

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights
journal, June 2003

How good are polarizable and flexible models for water: Insights from a many-body perspective
journal, August 2020

  • Lambros, Eleftherios; Paesani, Francesco
  • The Journal of Chemical Physics, Vol. 153, Issue 6
  • DOI: 10.1063/5.0017590

Highly Accurate Many-Body Potentials for Simulations of N 2 O 5 in Water: Benchmarks, Development, and Validation
journal, May 2021

  • Cruzeiro, Vinícius Wilian D.; Lambros, Eleftherios; Riera, Marc
  • Journal of Chemical Theory and Computation, Vol. 17, Issue 7
  • DOI: 10.1021/acs.jctc.1c00069

On the representation of many-body interactions in water
journal, September 2015

  • Medders, Gregory R.; Götz, Andreas W.; Morales, Miguel A.
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4930194

Permutationally invariant potential energy surfaces in high dimensionality
journal, October 2009

  • Braams, Bastiaan J.; Bowman, Joel M.
  • International Reviews in Physical Chemistry, Vol. 28, Issue 4
  • DOI: 10.1080/01442350903234923

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions
journal, July 2014

  • Jiang, Bin; Guo, Hua
  • The Journal of Chemical Physics, Vol. 141, Issue 3
  • DOI: 10.1063/1.4887363

Many-Body Effects Determine the Local Hydration Structure of Cs + in Solution
journal, January 2019

  • Zhuang, Debbie; Riera, Marc; Schenter, Gregory K.
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 3
  • DOI: 10.1021/acs.jpclett.8b03829

Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential
journal, February 2018

  • Videla, Pablo E.; Rossky, Peter J.; Laria, Daniel
  • The Journal of Chemical Physics, Vol. 148, Issue 8
  • DOI: 10.1063/1.5019377

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
journal, September 2019

  • Deringer, Volker L.; Caro, Miguel A.; Csányi, Gábor
  • Advanced Materials, Vol. 31, Issue 46
  • DOI: 10.1002/adma.201902765

SchNet – A deep learning architecture for molecules and materials
journal, June 2018

  • Schütt, K. T.; Sauceda, H. E.; Kindermans, P. -J.
  • The Journal of Chemical Physics, Vol. 148, Issue 24
  • DOI: 10.1063/1.5019779

Nature of Halide–Water Interactions: Insights from Many-Body Representations and Density Functional Theory
journal, March 2019

  • Bizzarro, Brandon B.; Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.9b00064

Neural Network Potential Energy Surfaces for Small Molecules and Reactions
journal, October 2020

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
journal, December 2017

  • Reddy, Sandeep K.; Moberg, Daniel R.; Straight, Shelby C.
  • The Journal of Chemical Physics, Vol. 147, Issue 24
  • DOI: 10.1063/1.5006480

The open science grid
journal, July 2007

PLUMED 2: New feathers for an old bird
journal, February 2014

  • Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide
  • Computer Physics Communications, Vol. 185, Issue 2
  • DOI: 10.1016/j.cpc.2013.09.018

Review of force fields and intermolecular potentials used in atomistic computational materials research
journal, September 2018

  • Harrison, Judith A.; Schall, J. David; Maskey, Sabina
  • Applied Physics Reviews, Vol. 5, Issue 3
  • DOI: 10.1063/1.5020808

Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces
journal, March 2018

  • Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker
  • The Journal of Chemical Physics, Vol. 148, Issue 10
  • DOI: 10.1063/1.5005540

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges
journal, April 2019

  • Unke, Oliver T.; Meuwly, Markus
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 6
  • DOI: 10.1021/acs.jctc.9b00181

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t 1 -Transformed Hamiltonian
journal, May 2013

  • DePrince, A. Eugene; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 6
  • DOI: 10.1021/ct400250u

Empirical force fields for biological macromolecules: Overview and issues
journal, January 2004

  • Mackerell, Alexander D.
  • Journal of Computational Chemistry, Vol. 25, Issue 13
  • DOI: 10.1002/jcc.20082

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
journal, April 2018

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Molecular dynamics simulations and drug discovery
journal, October 2011

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices
journal, October 2018

  • Xie, Changjian; Zhu, Xiaolei; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 149, Issue 14
  • DOI: 10.1063/1.5054310

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
journal, March 2016

Water Molecule Interactions
journal, December 1970

  • Hankins, D.; Moskowitz, J. W.; Stillinger, F. H.
  • The Journal of Chemical Physics, Vol. 53, Issue 12
  • DOI: 10.1063/1.1673986

The end of ice I
journal, November 2019

  • Moberg, Daniel R.; Becker, Daniel; Dierking, Christoph W.
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 49
  • DOI: 10.1073/pnas.1914254116

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water
journal, November 2018

  • Hunter, Kelly M.; Shakib, Farnaz A.; Paesani, Francesco
  • The Journal of Physical Chemistry B, Vol. 122, Issue 47
  • DOI: 10.1021/acs.jpcb.8b09910

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
journal, January 2012

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
journal, August 2021

  • Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian
  • The Journal of Chemical Physics, Vol. 155, Issue 8
  • DOI: 10.1063/5.0055522

Using neural networks to represent potential surfaces as sums of products
journal, November 2006

  • Manzhos, Sergei; Carrington, Tucker
  • The Journal of Chemical Physics, Vol. 125, Issue 19
  • DOI: 10.1063/1.2387950

Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk
journal, August 2021

  • Caruso, Alessandro; Paesani, Francesco
  • The Journal of Chemical Physics, Vol. 155, Issue 6
  • DOI: 10.1063/5.0059445

Chemical accuracy in modeling halide ion hydration from many-body representations
journal, January 2019

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
journal, February 2015

  • Medders, Gregory R.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct501131j

Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases
journal, October 2018

  • Moberg, Daniel R.; Sharp, Peter J.; Paesani, Francesco
  • The Journal of Physical Chemistry B, Vol. 122, Issue 46
  • DOI: 10.1021/acs.jpcb.8b08380

New developments in force fields for biomolecular simulations
journal, April 2018

Diffusion Monte Carlo studies of MB-pol (H 2 O) 2−6 and (D 2 O) 2−6 clusters: Structures and binding energies
journal, August 2016

  • Mallory, Joel D.; Mandelshtam, Vladimir A.
  • The Journal of Chemical Physics, Vol. 145, Issue 6
  • DOI: 10.1063/1.4960610

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
journal, June 2016

  • Cole, William T. S.; Farrell, James D.; Wales, David J.
  • Science, Vol. 352, Issue 6290
  • DOI: 10.1126/science.aad8625

Molecular dynamics and protein function
journal, May 2005

  • Karplus, M.; Kuriyan, J.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 19
  • DOI: 10.1073/pnas.0408930102

Assessing Many-Body Effects of Water Self-Ions. I: OH – (H 2 O) n Clusters
journal, March 2018

  • Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 4
  • DOI: 10.1021/acs.jctc.7b01273

Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
journal, September 2004

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

  • Martínez, L.; Andrade, R.; Birgin, E. G.
  • Journal of Computational Chemistry, Vol. 30, Issue 13
  • DOI: 10.1002/jcc.21224

Vapor–liquid equilibrium of water with the MB-pol many-body potential
journal, June 2021

  • Muniz, Maria Carolina; Gartner, Thomas E.; Riera, Marc
  • The Journal of Chemical Physics, Vol. 154, Issue 21
  • DOI: 10.1063/5.0050068

Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
journal, September 1990

  • van Gunsteren, Wilfred F.; Berendsen, Herman J. C.
  • Angewandte Chemie International Edition in English, Vol. 29, Issue 9
  • DOI: 10.1002/anie.199009921

An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
journal, April 1984

  • Tang, K. T.; Toennies, J. Peter
  • The Journal of Chemical Physics, Vol. 80, Issue 8
  • DOI: 10.1063/1.447150

Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics
journal, May 2016

  • Straight, Shelby C.; Paesani, Francesco
  • The Journal of Physical Chemistry B, Vol. 120, Issue 33
  • DOI: 10.1021/acs.jpcb.6b02366

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Machine learning of accurate energy-conserving molecular force fields
journal, May 2017

  • Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.
  • Science Advances, Vol. 3, Issue 5
  • DOI: 10.1126/sciadv.1603015

i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions
journal, November 2015

  • Arismendi-Arrieta, Daniel J.; Riera, Marc; Bajaj, Pushp
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b09562

Machine learning for molecular and materials science
journal, July 2018

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014

  • Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5004115

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections
journal, April 2013

  • Morawietz, Tobias; Behler, Jörg
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp401225b

When do short-range atomistic machine-learning models fall short?
journal, January 2021

  • Yue, Shuwen; Muniz, Maria Carolina; Calegari Andrade, Marcos F.
  • The Journal of Chemical Physics, Vol. 154, Issue 3
  • DOI: 10.1063/5.0031215

Exchange-hole dipole moment and the dispersion interaction
journal, April 2005

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 122, Issue 15
  • DOI: 10.1063/1.1884601

Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N -methyl acetamide and isomerization saddle points
journal, August 2019

  • Nandi, Apurba; Qu, Chen; Bowman, Joel M.
  • The Journal of Chemical Physics, Vol. 151, Issue 8
  • DOI: 10.1063/1.5119348

Four Generations of High-Dimensional Neural Network Potentials
journal, March 2021

Machine Learning for Molecular Simulation
journal, April 2020

Neural network models of potential energy surfaces
journal, September 1995

  • Blank, Thomas B.; Brown, Steven D.; Calhoun, August W.
  • The Journal of Chemical Physics, Vol. 103, Issue 10
  • DOI: 10.1063/1.469597

Neat Water–Vapor Interface: Proton Continuum and the Nonresonant Background
journal, November 2018

  • Sengupta, Sanghamitra; Moberg, Daniel R.; Paesani, Francesco
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 23
  • DOI: 10.1021/acs.jpclett.8b03069

Electron affinity of liquid water
journal, January 2018

Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions
journal, July 2020

  • Riera, Marc; Talbot, Justin J.; Steele, Ryan P.
  • The Journal of Chemical Physics, Vol. 153, Issue 4
  • DOI: 10.1063/5.0013101

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

  • Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400863t

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M + (H 2 O) n =1–3 Clusters, with M = Li, Na, K, Rb, and Cs, through Many-Body Representations
journal, June 2018

  • Riera, Marc; Brown, Sandra E.; Paesani, Francesco
  • The Journal of Physical Chemistry A, Vol. 122, Issue 27
  • DOI: 10.1021/acs.jpca.8b04106

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
journal, March 2015

Active learning of many-body configuration space: Application to the Cs + –water MB-nrg potential energy function as a case study
journal, April 2020

  • Zhai, Yaoguang; Caruso, Alessandro; Gao, Sicun
  • The Journal of Chemical Physics, Vol. 152, Issue 14
  • DOI: 10.1063/5.0002162

P si4 1.4: Open-source software for high-throughput quantum chemistry
journal, May 2020

  • Smith, Daniel G. A.; Burns, Lori A.; Simmonett, Andrew C.
  • The Journal of Chemical Physics, Vol. 152, Issue 18
  • DOI: 10.1063/5.0006002

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
journal, May 2006

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 124, Issue 17
  • DOI: 10.1063/1.2190220

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
journal, October 2017

  • Riera, Marc; Mardirossian, Narbe; Bajaj, Pushp
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4993213

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
journal, June 2018

  • Vaillant, C. L.; Wales, D. J.; Althorpe, S. C.
  • The Journal of Chemical Physics, Vol. 148, Issue 23
  • DOI: 10.1063/1.5029258

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009

  • Xie, Zhen; Bowman, Joel M.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct9004917

Perspective: Machine learning potentials for atomistic simulations
journal, November 2016

  • Behler, Jörg
  • The Journal of Chemical Physics, Vol. 145, Issue 17
  • DOI: 10.1063/1.4966192

Molecular Origin of the Vibrational Structure of Ice I h
journal, May 2017

  • Moberg, Daniel R.; Straight, Shelby C.; Knight, Christopher
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 12
  • DOI: 10.1021/acs.jpclett.7b01106

Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison
journal, April 2021

  • Rosenberger, David; Smith, Justin S.; Garcia, Angel E.
  • The Journal of Physical Chemistry B, Vol. 125, Issue 14
  • DOI: 10.1021/acs.jpcb.0c10401

Interaction energies of large clusters from many-body expansion
journal, December 2011

  • Góra, Urszula; Podeszwa, Rafał; Cencek, Wojciech
  • The Journal of Chemical Physics, Vol. 135, Issue 22
  • DOI: 10.1063/1.3664730

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014

  • Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct500079y

Communication: Isotopic effects on tunneling motions in the water trimer
journal, February 2016

  • Videla, Pablo E.; Rossky, Peter J.; Laria, D.
  • The Journal of Chemical Physics, Vol. 144, Issue 6
  • DOI: 10.1063/1.4941701

Towards the Modeling of Atomic and Molecular Clusters Energy by Support Vector Regression
conference, September 2013

  • Vitek, Ale; Stachon, Martin; Kromer, Pavel
  • 2013 International Conference on Intelligent Networking and Collaborative Systems (INCoS), 2013 5th International Conference on Intelligent Networking and Collaborative Systems
  • DOI: 10.1109/INCoS.2013.26

PLUMED: A portable plugin for free-energy calculations with molecular dynamics
journal, October 2009

  • Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni
  • Computer Physics Communications, Vol. 180, Issue 10
  • DOI: 10.1016/j.cpc.2009.05.011

Data-Driven Many-Body Models with Chemical Accuracy for CH 4 /H 2 O Mixtures
journal, November 2020

  • Riera, Marc; Hirales, Alan; Ghosh, Raja
  • The Journal of Physical Chemistry B, Vol. 124, Issue 49
  • DOI: 10.1021/acs.jpcb.0c08728

Rotation-tunneling spectrum of the water dimer from instanton theory
journal, January 2018

  • Vaillant, Christophe L.; Cvitaš, Marko T.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 42
  • DOI: 10.1039/c8cp04991b

Low-order many-body interactions determine the local structure of liquid water
journal, January 2019

  • Riera, Marc; Lambros, Eleftherios; Nguyen, Thuong T.
  • Chemical Science, Vol. 10, Issue 35
  • DOI: 10.1039/c9sc03291f

Permutation invariant polynomial neural network approach to fitting potential energy surfaces
journal, August 2013

  • Jiang, Bin; Guo, Hua
  • The Journal of Chemical Physics, Vol. 139, Issue 5
  • DOI: 10.1063/1.4817187

Assessing Many-Body Effects of Water Self-Ions. II: H 3 O + (H 2 O) n Clusters
journal, July 2019

  • Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 9
  • DOI: 10.1021/acs.jctc.9b00418

Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory
journal, February 2021

  • Nandi, Apurba; Qu, Chen; Houston, Paul L.
  • The Journal of Chemical Physics, Vol. 154, Issue 5
  • DOI: 10.1063/5.0038301

Second Virial Coefficients and the Forces Between Complex Molecules
journal, April 1942

  • Hirschfelder, J. O.; McClure, F. T.; Weeks, I. F.
  • The Journal of Chemical Physics, Vol. 10, Issue 4
  • DOI: 10.1063/1.1723708

Microscopic structure of low temperature liquid ammonia: A neutron diffraction experiment
journal, May 1995

  • Ricci, M. A.; Nardone, M.; Ricci, F. P.
  • The Journal of Chemical Physics, Vol. 102, Issue 19
  • DOI: 10.1063/1.469016

Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters
journal, March 2019

  • Bajaj, Pushp; Riera, Marc; Lin, Jason K.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 13
  • DOI: 10.1021/acs.jpca.9b00816

Polarizable force fields
journal, April 2001

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces
journal, May 2016

  • Bajaj, Pushp; Götz, Andreas W.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 6
  • DOI: 10.1021/acs.jctc.6b00302

Representation of Intermolecular Potential Functions by Neural Networks
journal, June 1998

  • Gassner, Helmut; Probst, Michael; Lauenstein, Albert
  • The Journal of Physical Chemistry A, Vol. 102, Issue 24
  • DOI: 10.1021/jp972209d

Permutationally Invariant Potential Energy Surfaces
journal, April 2018

Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground
journal, November 2019

  • Schran, Christoph; Behler, Jörg; Marx, Dominik
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 1
  • DOI: 10.1021/acs.jctc.9b00805

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions
journal, January 2016

  • Riera, Marc; Götz, Andreas W.; Paesani, Francesco
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 44
  • DOI: 10.1039/c6cp02553f

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
journal, November 2013

  • Li, Jun; Jiang, Bin; Guo, Hua
  • The Journal of Chemical Physics, Vol. 139, Issue 20
  • DOI: 10.1063/1.4832697

Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer
journal, March 2018

  • Schmidt, Matthew; Roy, Pierre-Nicholas
  • The Journal of Chemical Physics, Vol. 148, Issue 12
  • DOI: 10.1063/1.5017532

Quantum tunnelling pathways of the water pentamer
journal, January 2020

  • Cvitaš, Marko T.; Richardson, Jeremy O.
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 3
  • DOI: 10.1039/c9cp05561d

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
journal, April 2013

  • Řezáč, Jan; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
  • DOI: 10.1021/ct400057w

Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n ‐Alkane Molecules
journal, December 1968

  • Lifson, S.; Warshel, A.
  • The Journal of Chemical Physics, Vol. 49, Issue 11
  • DOI: 10.1063/1.1670007

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d

Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex
journal, March 2019

Temperature Dependence of Intramolecular Vibrational Bands in Small Water Clusters
journal, September 2019

  • Samala, Nagaprasad Reddy; Agmon, Noam
  • The Journal of Physical Chemistry B, Vol. 123, Issue 44
  • DOI: 10.1021/acs.jpcb.9b07777

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
journal, January 2017

  • Smith, J. S.; Isayev, O.; Roitberg, A. E.
  • Chemical Science, Vol. 8, Issue 4
  • DOI: 10.1039/c6sc05720a

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
journal, March 2016

  • Medders, Gregory R.; Paesani, Francesco
  • Journal of the American Chemical Society, Vol. 138, Issue 11
  • DOI: 10.1021/jacs.6b00893

Data-Driven Many-Body Models for Molecular Fluids: CO 2 /H 2 O Mixtures as a Case Study
journal, March 2020

  • Riera, Marc; Yeh, Eric P.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 4
  • DOI: 10.1021/acs.jctc.9b01175

Machine learning for interatomic potential models
journal, February 2020

  • Mueller, Tim; Hernandez, Alberto; Wang, Chuhong
  • The Journal of Chemical Physics, Vol. 152, Issue 5
  • DOI: 10.1063/1.5126336

The Theory of Intermolecular Forces
book, January 2013

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy
journal, March 2018

  • Moberg, Daniel R.; Straight, Shelby C.; Paesani, Francesco
  • The Journal of Physical Chemistry B, Vol. 122, Issue 15
  • DOI: 10.1021/acs.jpcb.8b01726

Many-Body Interactions in Ice
journal, March 2017

  • Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 4
  • DOI: 10.1021/acs.jctc.6b01248

Nature of Alkali Ion–Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II
journal, April 2020

  • Egan, Colin K.; Bizzarro, Brandon B.; Riera, Marc
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 5
  • DOI: 10.1021/acs.jctc.0c00082

A post-Hartree–Fock model of intermolecular interactions
journal, July 2005

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 123, Issue 2
  • DOI: 10.1063/1.1949201

Permutationally Invariant Polynomial Expansions with Unrestricted Complexity
journal, September 2021

  • Moberg, Daniel R.; Jasper, Ahren W.
  • Journal of Chemical Theory and Computation, Vol. 17, Issue 9
  • DOI: 10.1021/acs.jctc.1c00352

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures
journal, March 2018

  • Bishop, Kevin P.; Roy, Pierre-Nicholas
  • The Journal of Chemical Physics, Vol. 148, Issue 10
  • DOI: 10.1063/1.4986915

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
journal, March 2011

  • Wang, Yimin; Huang, Xinchuan; Shepler, Benjamin C.
  • The Journal of Chemical Physics, Vol. 134, Issue 9
  • DOI: 10.1063/1.3554905

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes
journal, May 2019

  • Bajaj, Pushp; Zhuang, Debbie; Paesani, Francesco
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 11
  • DOI: 10.1021/acs.jpclett.9b00899
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