E-LIB Suche - Ergebnisse für: Berquist, Eric J.

1

M-Chem: a modular software package for molecular simulation..:

Witek, Jagna ; Heindel, Joseph P. ; Guan, Xingyi...
Molecular Physics. 121 (2022) 9-10 - p. , 2022

Link: https://doi.org/10.1080/..

2

An efficient implementation of the GOSTSHYP pressure model ..:

Zeller, Felix ; Berquist, Eric ; Epifanovsky, Evgeny.
The Journal of Chemical Physics. 157 (2022) 18 - p. , 2022

Link: https://doi.org/10.1063/..

3

CH Mode Mixing Determines the Band Shape of the Carboxylate..:

Mitra, Sunayana ; Werling, Keith ; Berquist, Eric J...
The Journal of Physical Chemistry A. 125 (2021) 22 - p. 4867-4881 , 2021

Link: https://doi.org/10.1021/..

4

Psi4NumPy: An Interactive Quantum Chemistry Programming Env..:

Smith, Daniel G. A. ; Burns, Lori A. ; Sirianni, Dominic A....
Journal of Chemical Theory and Computation. 14 (2018) 7 - p. 3504-3511 , 2018

Link: https://doi.org/10.1021/..

5

Erratum: "Ultrafast vibrational spectroscopy (2D-IR) of CO2..:

Brinzer, Thomas ; Berquist, Eric J. ; Ren, Zhe...
The Journal of Chemical Physics. 147 (2017) 4 - p. , 2017

Link: https://doi.org/10.1063/..

6

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Li..:

Berquist, Eric J. ; Daly Jr., Clyde A. ; Brinzer, Thomas...
The Journal of Physical Chemistry B. 121 (2016) 1 - p. 208-220 , 2016

Link: https://doi.org/10.1021/..

7

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Li..:

Daly Jr., Clyde A. ; Berquist, Eric J. ; Brinzer, Thomas...
The Journal of Physical Chemistry B. 120 (2016) 49 - p. 12633-12642 , 2016

Link: https://doi.org/10.1021/..

8

Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic ..:

Brinzer, Thomas ; Berquist, Eric J. ; Ren, Zhe...
The Journal of Chemical Physics. 142 (2015) 21 - p. , 2015

Link: https://doi.org/10.1063/..

9

M-Chem: a modular software package for molecular simulation..:

Witek, Jagna ; Heindel, Joseph P ; Guan, Xingyi...
qt6j88b5ss. , 2023

Link: https://escholarship.org..

10

M-Chem:a modular software package for molecular simulation ..:

Witek, Jagna ; Heindel, Joseph P ; Guan, Xingyi...
https://research.rug.nl/en/publications/29c10c3f-2b32-4760-9bc1-cbb6daa712e8. , 2023

Link: https://hdl.handle.net/1..

11

Release of cclib version 1.8:

Berquist, Eric ; Dumi, Amanda ; Hutchison, Geoffrey...
doi:10.5281/zenodo.8280877. , 2023

Link: https://zenodo.org/recor..

12

M-Chem: a Modular Software Package for Molecular Simulation..:

Witek, Jagna ; Heindel, Joseph P ; Guan, Xingyi...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10353727/. , 2023

Link: http://www.ncbi.nlm.nih...

13

Release of cclib version 1.7:

Berquist, Eric ; Hutchison, Geoffrey ; Langner, Karol M...
doi:10.5281/zenodo.4420432. , 2021

Link: https://zenodo.org/recor..

14

Software for the frontiers of quantum chemistry: An overvie..:

Epifanovsky, Evgeny ; Gilbert, Andrew T. B ; Feng, Xintian...
https://nottingham-repository.worktribe.com/output/6395203. , 2021

Link: https://doi.org/10.1063/..

15

Software for the frontiers of quantum chemistry: An overvie..:

Epifanovsky, Evgeny ; Gilbert, Andrew T. B ; Feng, Xintian...
https://doi.org/10.1063/5.0055522. , 2021

Link: https://doi.org/10.1063/..