Publication list

18

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

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

J. Chem. Phys.
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

The 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