Tunneling splittings in the vibrationally excited states of water trimer

Mihael Eraković and Marko T. Cvitaš

Phys. Chem. Chem. Phys., 2024, 26, 12965
DOI: 10.1039/D4CP00013G

Calculations of quantum tunnelling rates for muonium reactions with methane, ethane and propane

Gabriel Laude, Danilo Calderini, Ralph Welsch and Jeremy O. Richardson

Phys. Chem. Chem. Phys., 2020, 22, 16843
DOI: 10.1039/D0CP01346C

Tunnelling splitting patterns in some partially deuterated water trimers

Mihael Eraković and Marko T. Cvitaš

Phys. Chem. Chem. Phys., 2021, 23, 4240
DOI: 10.1039/D0CP06135B

Manifolds of low energy structures for a magic number of hydrated sulfate: SO42−(H2O)24

Carine Clavaguéra, Florian Thaunay and Gilles Ohanessian

Phys. Chem. Chem. Phys., 2021, 23, 24428
DOI: 10.1039/D1CP03123F

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary and Francesco Paesani

J. Phys. Chem. B, 2022, 126, 9349
DOI: 10.1021/acs.jpcb.2c05674

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

Ethan F. Bull-Vulpe, Marc Riera, Sigbjørn L. Bore and Francesco Paesani

J. Chem. Theory Comput., 2023, 19, 4494
DOI: 10.1021/acs.jctc.2c00645

Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone

Ruihan Zhou, Marc Riera and Francesco Paesani

J. Chem. Theory Comput., 2023, 19, 4308
DOI: 10.1021/acs.jctc.3c00271

Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models

Bruno H. S. Mendonça, Elizane E. de Moraes, Alexsandro Kirch, Ronaldo J. C. Batista, Alan B. de Oliveira, Marcia C. Barbosa and Hélio Chacham

J. Phys. Chem. B, 2023, 127, 8634
DOI: 10.1021/acs.jpcb.3c02889

Vibrational Tunneling Spectra of Molecules with Asymmetric Wells: A Combined Vibrational Configuration Interaction and Instanton Approach

Mihael Eraković and Marko T. Cvitaš

J. Chem. Theory Comput., 2022, 18, 2785
DOI: 10.1021/acs.jctc.2c00124

Instanton theory of tunneling in molecules with asymmetric isotopic substitutions

Elena Jahr, Gabriel Laude and Jeremy O. Richardson

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0021831

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

Alessandro Caruso and Francesco Paesani

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0059445

Instanton calculations of tunneling splittings in chiral molecules

Nityananda Sahu, Jeremy O. Richardson and Robert Berger

J Comput Chem, 2021, 42, 210
DOI: 10.1002/jcc.26447

Tunneling splittings of vibrationally excited states using general instanton paths

Mihael Eraković and Marko T. Cvitaš

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0024210

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

Ethan F. Bull-Vulpe, Marc Riera, Andreas W. Götz and Francesco Paesani

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0063198

Tunneling splittings using modified WKB method in Cartesian coordinates: The test case of vinyl radical

Mihael Eraković and Marko T. Cvitaš

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0204986

Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings

Joseph E. Lawrence, Jindřich Dušek and Jeremy O. Richardson

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0155579

Analytic Route to Tunneling Splittings Using Semiclassical Perturbation Theory

Timothy A. H. Burd and David C. Clary

J. Chem. Theory Comput., 2020, 16, 3486
DOI: 10.1021/acs.jctc.0c00207

Accurate calculation of tunneling splittings in water clusters using path-integral based methods

Yu-Cheng Zhu, Shuo Yang, Jia-Xi Zeng, Wei Fang, Ling Jiang, Dong H. Zhang and Xin-Zheng Li

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0146562

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

Eleftherios Lambros and Francesco Paesani

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0017590

MBX: A many-body energy and force calculator for data-driven many-body simulations

Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G. A. Smith, Andrew C. Simmonett and Francesco Paesani

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0156036

Dimeric and high-resolution structures of Chlamydomonas Photosystem I from a temperature-sensitive Photosystem II mutant

Ido Caspy, Tom Schwartz, Vinzenz Bayro-Kaiser, Mariia Fadeeva, Amit Kessel, Nir Ben-Tal and Nathan Nelson

Commun Biol, 2021, 4
DOI: 10.1038/s42003-021-02911-7

MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase

Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe and Francesco Paesani

J. Chem. Theory Comput., 2023, 19, 3551
DOI: 10.1021/acs.jctc.3c00326

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

Yaoguang Zhai, Alessandro Caruso, Sicun Gao and Francesco Paesani

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0002162

Instanton theory of ground-state tunneling splittings with general paths

Mihael Eraković, Christophe L. Vaillant and Marko T. Cvitaš

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/1.5145278