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Pongratz, Tim ; Kibies, Patrick ; Eberlein, Lukas ; Tielker, Nicolas ; Hölzl, Christoph ; Imoto, Sho ; Beck Erlach, Markus ; Kurrmann, Simon ; Schummel, Paul Hendrik ; Hofmann, Martin ; Reiser, Oliver ; Winter, Roland ; Kremer, Werner ; Kalbitzer, Hans Robert ; Marx, Dominik ; Horinek, Dominik ; Kast, Stefan M.

Pressure-dependent electronic structure calculations using integral equation-based solvation models

Article

Pongratz, Tim, Kibies, Patrick, Eberlein, Lukas, Tielker, Nicolas, Hölzl, Christoph, Imoto, Sho, Beck Erlach, Markus, Kurrmann, Simon, Schummel, Paul Hendrik, Hofmann, Martin, Reiser, Oliver , Winter, Roland, Kremer, Werner, Kalbitzer, Hans Robert, Marx, Dominik, Horinek, Dominik and Kast, Stefan M. (2020) Pressure-dependent electronic structure calculations using integral equation-based solvation models. Biophysical Chemistry 257, p. 106258.

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Item typeArticle
Journal or Publication TitleBiophysical Chemistry
PublisherElsevier
Place of PublicationAMSTERDAM
Volume257
Page Rangep. 106258
Date2020
Date of publication11 Oct 2021 13:04
InstitutionsBiology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie
Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie > Prof. Dr. Dr. Hans Robert Kalbitzer
Chemistry and Pharmacy > Institut für Organische Chemie
Chemistry and Pharmacy > Institut für Organische Chemie > Lehrstuhl Prof. Dr. Oliver Reiser
Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie
Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry)
Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek
Identification Number
ValueType
10.1016/j.bpc.2019.106258DOI
KeywordsOPTIMIZED CLUSTER EXPANSIONS; PARTIAL MOLAR VOLUME; MOLECULAR-DYNAMICS; THERMODYNAMIC PROPERTIES; QUANTUM-CHEMISTRY; CLASSICAL FLUIDS; AMINO-ACIDS; SITE THEORY; AB-INITIO; WATER; High pressure; Quantum chemistry; EC-RISM theory; Molecular dynamics simulations; Organic synthesis; IR and NMR spectroscopy
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
500 Science > 570 Life sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
Item ID50380

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Hochladedatum:11 Oct 2021 13:04/Metadata last modified: 11 Oct 2021 13:04

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