Zeitschrift: Journal of Molecular Modeling

2020

Margraf, Johannes T. ; Hennemann, Matthias ; Clark, Timothy:
EMPIRE: A highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.
In: Journal of Molecular Modeling. Bd. 26 (2020) . - 43.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-020-4293-z

2019

Kunkel, Christian ; Schober, Christoph ; Oberhofer, Harald ; Reuter, Karsten:
Knowledge discovery through chemical space networks : the case of organic electronics.
In: Journal of Molecular Modeling. Bd. 25 (2019) Heft 4 . - 87.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-019-3950-6

Margraf, Johannes T. ; Dral, Pavlo O.:
What is semiempirical molecular orbital theory approximating?
In: Journal of Molecular Modeling. Bd. 25 (2019) . - 119.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-019-4005-8

2016

Gisdon, Florian J. ; Culka, Martin ; Ullmann, G. Matthias:
PyCPR – a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.
In: Journal of Molecular Modeling. Bd. 22 (2016) . - 242.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-016-3116-8