REVIEW
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doi:10.20944/preprints202401.0704.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
green solvents; implicit solvation models; explicit solvation models; hybrid solvation models; solute-solvent interactions; polarizable continuum model; water molecules in biomolecules’ interactions
Online: 9 January 2024 (07:36:41 CET)
ARTICLE
|
doi:10.20944/preprints201801.0069.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
meta-aminobenzoic acid; solvation; aggregation; polymorphism; atomistic simulations
Online: 8 January 2018 (12:12:25 CET)
ARTICLE
|
doi:10.20944/preprints202404.1356.v1
Subject:
Electrochemistry,
Chemistry And Materials Science
Keywords:
Lithium Metal Battery; Electrolyte Solvation Structure; Battery Interphase; LiDFTFSI; Hybrid Molecular Dynamics
Online: 19 April 2024 (15:23:37 CEST)
ARTICLE
|
doi:10.20944/preprints201807.0069.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation
Online: 4 July 2018 (10:46:45 CEST)
ARTICLE
|
doi:10.20944/preprints202110.0050.v2
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
BF3 enthalpies; Lewis basicity; Specific solvation; High-level ab initio calculations; Dichloromethane; Boron trifluoride.
Online: 2 November 2021 (10:38:18 CET)
REVIEW
|
doi:10.20944/preprints202012.0081.v3
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
dividing and conquering; caching; coarse graining; enhanced sampling; generalized solvation free energy; molecular simulation; local free energy landscape
Online: 4 March 2021 (09:54:42 CET)
ARTICLE
|
doi:10.20944/preprints202402.1692.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
electrolyzed hydrogen water; reactive oxygen species; oxidative stress; drinking water; near infrared spectroscopy; aquaphotomics; aquagram; solvation shells; free water molecules
Online: 29 February 2024 (09:49:42 CET)
ARTICLE
|
doi:10.20944/preprints201705.0169.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
enthalpy of vaporization; enthalpy of sublimation; enthalpy of solvation; entropy of fusion; total phase-change entropy; tpc entropy; group-additivity method
Online: 23 May 2017 (08:54:22 CEST)