autoCAS: A Program for Fully Automated Multiconfigurational Calculations (English)
- New search for: Stein, Christopher J.
- New search for: Reiher, Markus
- New search for: Stein, Christopher J.
- New search for: Reiher, Markus
In:
Journal of Computational Chemistry
;
40
, 25
;
2216-2226
;
2019
- Article (Journal) / Electronic Resource
-
Title:autoCAS: A Program for Fully Automated Multiconfigurational Calculations
-
Contributors:Stein, Christopher J. ( author ) / Reiher, Markus ( author )
-
Published in:Journal of Computational Chemistry ; 40, 25 ; 2216-2226
-
Publisher:
- New search for: John Wiley & Sons, Inc.
-
Publication date:2019-09-30
-
Size:11 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 40, Issue 25
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 2159
-
Issue Information| 2019
- 2164
-
Introduction of a bounded penalty function in contact‐assisted simulations of protein structures to omit false restraintsLubecka, Emilia A. / Liwo, Adam et al. | 2019
- 2179
-
Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowiresAbbaspour, Mohsen / Namayandeh Jorabchi, Majid / Akbarzadeh, Hamed / Salemi, Sirous / Ebrahimi, Reyhaneh et al. | 2019
- 2191
-
On the geometry dependence of tuned‐range separated hybrid functionalsEng, Julien / Laidlaw, Beth A. / Penfold, Thomas J. et al. | 2019
- 2200
-
Quantum effects on the stability of the He5I2 van der Waals conformersValdés, Álvaro / Prosmiti, Rita et al. | 2019
- 2207
-
Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysisSingh, Tejender / Bharatam, Prasad V. et al. | 2019
- 2216
-
autoCAS: A Program for Fully Automated Multiconfigurational CalculationsStein, Christopher J. / Reiher, Markus et al. | 2019
- 2227
-
PyFrag 2019—Automating the exploration and analysis of reaction mechanismsSun, Xiaobo / Soini, Thomas M. / Poater, Jordi / Hamlin, Trevor A. / Bickelhaupt, F. Matthias et al. | 2019
- 2234
-
NBO 7.0: New vistas in localized and delocalized chemical bonding theoryGlendening, Eric D. / Landis, Clark R. / Weinhold, Frank et al. | 2019
- C1
-
Cover Image, Volume 40, Issue 25| 2019