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