Publications - Hirshberg Lab - Tel Aviv University

22

Feldman, Y. M. Y. and Hirshberg, B.,

Quadratic scaling bosonic path integral molecular dynamics

Journal of Chemical Physics

2023

159

154107

21

Elishav O., Podgaetsky R., Meikler O., and Hirshberg B.

Collective Variables for Conformational Polymorphism in Molecular Crystals

Journal of Physical Chemistry Letters

2023

14

971

20

Blumer O., Reuveni S. and Hirshberg B.

Stochastic Resetting for Enhanced Sampling

Journal of Physical Chemistry Letters

2022

13

11230

19

Myung C.W., Hirshberg B. and Parrinello M.

Prediction of a Supersolid Phase in High-Pressure Deuterium

Physical Review Letters

2022

128

45301

18

Dornheim T., Invernizzi M., Vorberger J. and Hirshberg B.

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

Journal of Chemical Physics

2020

153

234104

17

Mandelli D., Hirshberg B., Parrinello M.

Metadynamics of Paths

Physical Review Letters

2020

125

26001

16

Hirshberg B., Invernizzi M., Parrinello M.

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

Journal of Chemical Physics

2020

152

171102

15

Hirshberg B., Rizzi V., Parrinello M.

Path integral molecular dynamics for bosons

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

2019

116

21445

14

Sagiv L., Hirshberg B., Gerber R.B.

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

Journal of Physical Chemistry A

2019

123

8377

13

Sagiv L., Hirshberg B., Gerber R.B.

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

Chemical Physics

2018

514

44

12

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

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

Molecular Physics

2018

116

2512

11

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

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

Physical Chemistry Chemical Physics

2018

20

17961

10

Hirshberg B., Sagiv L., Gerber R.B.

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

Journal of Chemical Theory and Computation

2017

13

982

9

Hirshberg B., Gerber R.B.

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

Advances in Quantum Chemistry

2017

75

1

8

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

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

Journal of Physical Chemistry Letters

2017

8

4710

7

Hirshberg B., Gerber R.B.

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

Journal of Physical Chemistry Letters

2016

7

2905

6

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

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

Physical Chemistry Chemical Physics

2014

16

9760

5

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

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

Journal of the American Chemical Society

2014

136

4192

4

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

Calculations predict a stable molecular crystal of N8

Nature Chemistry

2014

6

52

3

Hirshberg B., Denekamp C.

First principles prediction of an insensitive high energy density material

Physical Chemistry Chemical Physics

2013

15

17681

2

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

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

Journal of Physical Chemistry C

2013

117

21043

1

Hirshberg B., Gerber R.B.

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

Chemical Physics Letters

2012

531

46

Publication list

See also Barak's Google Scholar page

22

Quadratic scaling bosonic path integral molecular dynamics

21

Collective Variables for Conformational Polymorphism in Molecular Crystals

20

Stochastic Resetting for Enhanced Sampling

19

Prediction of a Supersolid Phase in High-Pressure Deuterium

18

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

17

Metadynamics of Paths

16

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

15

Path integral molecular dynamics for bosons

14

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

13

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

12

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

11

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

10

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

9

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

8

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

7

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

6

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

5

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

4

Calculations predict a stable molecular crystal of N8

3

First principles prediction of an insensitive high energy density material

2

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

1

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