Zobrazeno 1 - 10
of 2 104
pro vyhledávání: '"Van der Waals surface"'
Publikováno v:
Entropy, Vol 23, Iss 10, p 1344 (2021)
Originally, the Carnot cycle was a theoretical thermodynamic cycle that provided an upper limit on the efficiency that any classical thermodynamic engine can achieve during the conversion of heat into work, or conversely, the efficiency of a refriger
Externí odkaz:
https://doaj.org/article/5db5451d487342d699c195b7356cb5ff
Publikováno v:
Structural Chemistry. 32:2235-2249
In this paper, a combined approach based on a k-means algorithm and statistical analysis has been applied successfully to classify 500 cytotoxic agents using 21 molecular descriptors. The k-means algorithm applied on the first two principal component
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14b7b26c96146f401769fb7df968b942
https://doi.org/10.1007/s11224-021-01796-w
https://doi.org/10.1007/s11224-021-01796-w
Publikováno v:
Chemical Society Reviews. 50:735-749
The generally greater degree of thermal motion of guest molecule(s) relative to the host often impedes their accurate modelling in crystal structures. We propose a 'rule-of-thumb' for estimating the maximum number of guest molecules that can be accom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d85234f317eef79a1f22f298be609cb
https://doi.org/10.1039/d0cs01040e
https://doi.org/10.1039/d0cs01040e
Autor:
Ismail Daoud, Nadjib Melkemi, Samir Kenouche, Rachida Djebaili, Toufik Salah, Halima Hazhazi, Mohammed Bouachrine
Publikováno v:
Orbital: The Electronic Journal of Chemistry, Vol 13, Iss 4, Pp 301-315 (2021)
In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate the chemical reactivity of six Benzodiazepine analogs. Chemical reactivity descriptors derived from the concept
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad9cae45bd12a2b58bd71013b7f1e12a
https://doi.org/10.17807/orbital.v13i4.1607
https://doi.org/10.17807/orbital.v13i4.1607
Autor:
Fatemeh Shafiei, Neda Ahmadinejad
Publikováno v:
Combinatorial Chemistry & High Throughput Screening. 22:387-399
Aim and Objective:A Quantitative Structure-Activity Relationship (QSAR) has been widely developed to derive a correlation between chemical structures of molecules to their known activities. In the present investigation, QSAR models have been carried
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9dc5b9b32b676fcf2cc30ea21b3a052
https://doi.org/10.2174/1386207322666190708112251
https://doi.org/10.2174/1386207322666190708112251
Publikováno v:
The Journal of Physical Chemistry B. 123:4813-4824
The mechanism by which the absorption wavelength of a molecule is modified by a protein is known as spectral tuning. Spectral tuning is often achieved by electrostatic interactions that stabilize/destabilize or modify the shape of the excited and gro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::609145846f2306ff02fff1e551a11b9d
https://doi.org/10.1021/acs.jpcb.9b00489
https://doi.org/10.1021/acs.jpcb.9b00489
Publikováno v:
Entropy
Volume 23
Issue 10
Entropy, Vol 23, Iss 1344, p 1344 (2021)
Volume 23
Issue 10
Entropy, Vol 23, Iss 1344, p 1344 (2021)
Originally, the Carnot cycle is a theoretical thermodynamic cycle that provides an upper limit on the efficiency that any classical thermodynamic engine can achieve during the conversion of heat into work, or conversely, the efficiency of a refrigera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ca71c339305a7d9346b5b8f3807e008
https://doi.org/10.3390/e23101344
https://doi.org/10.3390/e23101344
Publikováno v:
Polymers, Vol 13, Iss 256, p 256 (2021)
Polymers
Volume 13
Issue 2
Polymers
Volume 13
Issue 2
The presence of a surface preferably attracting one component of a polymer mixture by the long-range van der Waals surface potential while the mixture undergoes phase separation by spinodal decomposition is called long-range surface-directed spinodal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4870da2feceef05641ab48e58b925405
https://www.mdpi.com/2073-4360/13/2/256
https://www.mdpi.com/2073-4360/13/2/256
Autor:
E. Wisotzki, Dino Tonti, Andreas Klein, A. Thissen, R. Rudolph, Wolfram Jaegermann, A. B. M. O. Islam, Rainer Fritsche, C. Pettenkofer
A Si(111):GaSe van der Waals surface is prepared using sequential deposition of Ga and Se at elevated temperature on a Si(111)-7��7 surface. Surface properties were investigated by soft x-ray photoelectron spectroscopy and low-energy electron dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fcf67b830c3ebdad90c54cc6c521b14
http://tuprints.ulb.tu-darmstadt.de/19835/
http://tuprints.ulb.tu-darmstadt.de/19835/
Publikováno v:
Journal of chemical theory and computation, vol 17, iss 1
The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, a new electronic structure method for modeling atoms and molecules under pressure, the Gaussians On Surac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13445742ba8a71944665bcb2f3e6a1bf
https://pubmed.ncbi.nlm.nih.gov/33350311
https://pubmed.ncbi.nlm.nih.gov/33350311