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Publications

We aim to publish open-source

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i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Litman Y.; Kapil V.; Feldman Y.M.Y.; Tisi D.; Begušić T.; Fidanyan K.; Fraux G.; Higer J.; Kellner M.; Li T.E.; Pós E.S.; Stocco E.; Trenins G.; Hirshberg B.; Rossi M.; Ceriotti M.

2024

Journal of Chemical Physics

Inference of non-exponential kinetics through stochastic resetting

Blumer O.; Reuveni S.; Hirshberg B.

2024

Journal of Chemical Physics

Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations

Blumer O.; Reuveni S.; Hirshberg B.

2024

Nature Communications

Melting entropy of crystals determined by electron-beam–induced configurational disordering

Liu D.; Fu J.; Elishav O.; Sakakibara M.; Yamanouchi K.; Hirshberg B.; Nakamuro T.; Nakamura E.

2024

Science

The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations

Elishav O.; Blumer O.; Vanderlick T.K.; Hirshberg B.

2024

Journal of Chemical Physics

Short-Time Infrequent Metadynamics for Improved Kinetics Inference

Blumer, Ofir and Reuveni, Shlomi and Hirshberg, Barak

2024

Journal of Chemical Theory and Computation

Quadratic scaling bosonic path integral molecular dynamics

Feldman Y.M.Y.; Hirshberg B.

2023

Journal of Chemical Physics

Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles

Dornheim T.; Tolias P.; Groth S.; Moldabekov Z.A.; Vorberger J.; Hirshberg B.

2023

Journal of Chemical Physics

Collective Variables for Conformational Polymorphism in Molecular Crystals

Elishav O.; Podgaetsky R.; Meikler O.; Hirshberg B.

2023

Journal of Physical Chemistry Letters


Stochastic Resetting for Enhanced Sampling

Blumer O.; Reuveni S.; Hirshberg B.

2022

Journal of Physical Chemistry Letters

Prediction of a Supersolid Phase in High-Pressure Deuterium

Myung C.W.; Hirshberg B.; Parrinello M.

2022

Physical Review Letters

Metadynamics of Paths

Mandelli D.; Hirshberg B.; Parrinello M.

2020

Physical Review Letters

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

Hirshberg B.; Invernizzi M.; Parrinello M.

2020

Journal of Chemical Physics

Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration

Dornheim T.; Invernizzi M.; Vorberger J.; Hirshberg B.

2020

Journal of Chemical physics

Path integral molecular dynamics for bosons

Hirshberg B.; Rizzi V.; Parrinello M.

2019

Proceedings of the National Academy of Sciences of the United States of America

Hydrogenic Stretch Spectroscopy of Glycine-Water Complexes: Anharmonic Ab Initio Classical Separable Potential Calculations

Sagiv L.; Hirshberg B.; Gerber R.B.

2019

Journal of Physical Chemistry A

N2O5 at water surfaces: Binding forces, charge separation, energy accommodation and atmospheric implications

Hirshberg B.; Rossich Molina E.; Götz A.W.; Hammerich A.D.; Nathanson G.M.; Bertram T.H.; Johnson M.A.; Gerber R.B.

2018

Physical Chemistry Chemical Physics

Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)2, H2CO3-H2O and isotopologues

Sagiv L.; Hirshberg B.; Gerber R.B.

2018

Chemical Physics

Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics

Hirshberg B.; Gerber R.B.; Krylov A.I.

2018

Molecular Physics

Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems

Hirshberg B.; Gerber R.B.

2017

Advances in Quantum Chemistry

Trapping and structural characterization of the XNO2NO3-(X = Cl,Br, I) exit channel complexes in the water-mediated X- + N2O5 reactions with cryogenic vibrational spectroscopy

Kelleher P.J.; Menges F.S.; De Palma J.W.; Denton J.K.; Johnson M.A.; Weddle G.H.; Hirshberg B.; Gerber R.B.

2017

Journal of Physical Chemistry Letters

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications

Hirshberg B.; Sagiv L.; Gerber R.B.

2017

Journal of Chemical Theory and Computation

Formation of Carbonic Acid in Impact of CO2 on Ice and Water

Hirshberg B.; Gerber R.B.

2016

Journal of Physical Chemistry Letters

Decomposition of condensed phase energetic materials: Interplay between uni- and bimolecular mechanisms

Furman D.; Kosloff R.; Dubnikova F.; Zybin S.V.; Goddard W.A.; Rom N.; Hirshberg B.; Zeiri Y.

2014

Journal of the American Chemical Society

Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

Gerber R.B.; Shemesh D.; Varner M.E.; Kalinowski J.; Hirshberg B.

2014

Physical Chemistry Chemical Physics

Calculations predict a stable molecular crystal of N8

Hirshberg B.; Gerber R.B.; Krylov A.I.

2014

Nature Chemistry

First principles prediction of an insensitive high energy density material

Hirshberg B.; Denekamp C.

2013

Physical Chemistry Chemical Physics

First-principles-based reaction kinetics for decomposition of hot, dense liquid TNT from ReaxFF multiscale reactive dynamics simulations

Rom N.; Hirshberg B.; Zeiri Y.; Furman D.; Zybin S.V.; Goddard III W.A.; Kosloff R.

2013

Journal of Physical Chemistry C

Decomposition mechanisms and dynamics of N 6: Bond orders and partial charges along classical trajectories

Hirshberg B.; Gerber R.B.

2012

Chemical Physics Letters

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