program package version 5.8 (TURBOMOLE GmbH)
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program package version 5.8
Program Package Version 5.8, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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Average 90 stars, based on 1 article reviews
Program Package Version 5.8, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/program+package+version+5%2E8/program+package+version+5+8/pm36071272-39-8-7
Average 90 stars, based on 1 article reviews
program package version 5.8 - by Bioz Stars,
2026-10
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other:Article Title: Sulfoxide, Sulfur, and Nitrogen Oxidation and Dealkylation by Cytochrome P450. Article Snippet: The oxidation and dealkylation of dimethylsulfoxide (DMSO), dimethylsulfide (DMS), and trimethylamine (TMA) by cytochrome P450 has been studied with density functional theory calculations.. The results show that the oxidation reactions always occur on the doublet spin surface, whereas dealkylations can take place for both the doublet and quartet spin states.. Moreover, DMS is more reactive than DMSO, and S-oxidation is more favorable than S-dealkylation, whereas N-dealkylation is more favorable than N-oxidation. Article Title: Non-radiative deactivation in phenol-pyridine complex: theoretical study. Article Snippet: Computational methods All calculations were carried out with the Article Title: Modeling of a Hybrid Langmuir Adsorption Isotherm for Describing Interactions Between Drug Molecules and Silica Surfaces. Article Snippet: The interaction between disulfiram (Antabus®) and silica was studied experimentally by adsorption from apolar solvent onto highly porous silica material (Santa Barbara Amorphous material-3, SBA-3) with large surface area.. The adsorption isotherm was fitted to the Langmuir model by accounting two different affinities contributing to the overall behavior, which were attributed to two different types of silanol groups (i.e. geminal and vicinal) present on amorphous silica surfaces.. This assumption was supported by theoretical calculations. Article Title: Structure and thermal properties of salicylate-based-protic ionic liquids as new heat storage media. COSMO-RS structure characterization and modeling of heat capacities. Article Snippet: During this research, we present study on the thermal properties, such as the melting, cold crystallization, and glass transition temperatures as well as heat capacities from 293.15 K to 323.15 K of nine in-house synthesized protic ionic liquids based on the 3-(alkoxymethyl)-1Himidazol-3-ium salicylate ([H-Im-C1OCn][Sal]) with n = 3-11.. The 3D structures, surface charge distributions and COSMO volumes of all investigated ions are obtained by combining DFT calculations and the COSMO-RS methodology.. The heat capacity data sets as a function of temperature of the 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate are then predicted using the methodology originally proposed in the case of ionic liquids by Ge et al.. 3Page 1 of 30 Physical Chemistry Chemical Physics P h ys ic al C h em is tr y C h em ic al P h ys ic s A cc ep te d M an u sc ri p t Pu bl is he d on 0 6 D ec em be r 20 13 . Article Title: Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations Article Snippet: Carboxylic acids are long known to adopt intermolecular hydrogen bonds and exist as dimers in gas phase and most nonpolar solvents [1–7].. Studies on their hydrogen bonding in gas phase are of interest amongst atmospheric chemists as it is involved in several chemical reactions in the atmosphere, such as photooxidation, isomerization and nucleation of aerosols [8–10].. Furthermore, the multiple hydrogen bonding nature of carboxylic acids can also be used as model compounds for molecular recognitions in important biomolecules, such as proteins and nucleic acids [11]. Article Title: Stepwise vs concerted excited state tautomerization of 2-hydroxypyridine: Ammonia dimer wire mediated hydrogen/proton transfer. Article Snippet: Stepwise vs concerted excited state tautomerization of 2-hydroxypyridine: Ammonia dimer wire mediated hydrogen/proton transfer Mounir Esboui Citation: The Journal of Chemical Physics 143, 034306 (2015); doi: 10.1063/1.4926812 View online: http://dx.doi.org/10.1063/1.4926812 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/143/3?ver=pdfcov Published by the AIP Publishing Articles you may be interested in Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT J. Chem.. Phys.. 143, 034301 (2015); 10.1063/1.4926649 Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer J. Chem. Article Title: Conformational composition, molecular structure and decomposition of difluorophosphoryl azide in the gas phase. Article Snippet: Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content.. The journal’s standard Terms & Conditions and the Ethical guidelines still apply.. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains. Article Title: Radiationless deactivation pathways versus H-atom elimination from the N-H bond photodissociation in PhNH 2 -(Py) n (n = 1,2) complexes. Article Snippet: All calculations were carried out with the |