المؤلفون: Arezoo Tahan, Fatemeh Alimohammadi

المصدر: Journal of Chemical Health Risks, Vol 12, Iss 2, Pp 197-204 (2022)

مصطلحات موضوعية: 4-benzodiazepines, polarized continuum model (pcm), chemical shielding, nbo analysis, Toxicology. Poisons, RA1190-1270

Time: 1

Relation: http://www.jchr.org/article_675313_0889ee65941be1223610c2bf1a38d9b7.pdf; https://doaj.org/toc/2251-6719; https://doaj.org/toc/2251-6727; https://doaj.org/article/4d62f4eefcd64122a678f8cee9dadb0f

الاتاحة: https://doi.org/10.22034/jchr.2020.1892885.1102
https://doaj.org/article/4d62f4eefcd64122a678f8cee9dadb0f

المؤلفون: Preat, Julien, Loos, Pierre-Francois, Assfeld, Xavier, Jacquemin, Denis, Perpete, Eric A

المصدر: International Journal of Quantum Chemistry

مصطلحات موضوعية: Keywords: Computer simulation, Continuum mechanics, Infrared spectroscopy, Mathematical models, Probability density function, Ultraviolet spectroscopy, Coumarin, Electronic spectra, Nancy continuum model (NCM), Polarized continuum model (PCM), SCRF, Solvent effects Coumarin, Density functional theory, IR spectra, NCM, PCM, Solvent effects

Relation: http://hdl.handle.net/1885/56757; https://openresearch-repository.anu.edu.au/bitstream/1885/56757/5/DFT_and_TD-DFT_investigation_of_IR_and_UV.pdf.jpg; https://openresearch-repository.anu.edu.au/bitstream/1885/56757/7/01_Preat_DFT_and_TD-DFT_investigation_2007.pdf.jpg

الاتاحة: http://hdl.handle.net/1885/56757
https://doi.org/10.1002/qua.21182
https://openresearch-repository.anu.edu.au/bitstream/1885/56757/5/DFT_and_TD-DFT_investigation_of_IR_and_UV.pdf.jpg
https://openresearch-repository.anu.edu.au/bitstream/1885/56757/7/01_Preat_DFT_and_TD-DFT_investigation_2007.pdf.jpg

المؤلفون: Mach Pavel, Juhász György, Kyseľ Ondrej

مصطلحات موضوعية: Ab initio calculations, EDA complexes, Weak molecular interactions, Solvent effects, DFT, Charge-transfer complexes, Polarized continuum model (PCM)

Time: 2355, 2376

وصف الملف: electronic

Relation: https://kramerius.lib.cas.cz/view/uuid:5bf921a3-be79-11e2-9ddd-001e65b2b442

الاتاحة: https://kramerius.lib.cas.cz/view/uuid:5bf921a3-be79-11e2-9ddd-001e65b2b442
https://doi.org/10.1135/cccc20032355

المؤلفون: Seyed Davar Siadat, Ali Farhangi, Houri Mivehchi, Mohammad Reza Aghasadeghi, Shiva Irani, Seyed Mohammad Atyabi

المصدر: Scopus-Elsevier
International Journal of Nanomedicine

مصطلحات موضوعية: Magnetic Resonance Spectroscopy, Molecular model, nuclear magnetic resonance (NMR), Biophysics, Pharmaceutical Science, Bioengineering, Molecular Dynamics Simulation, Biomaterials, Molecular dynamics, symbols.namesake, International Journal of Nanomedicine, Computational chemistry, Neoplasms, Drug Discovery, Humans, Molecule, polarized continuum model (PCM), Base Sequence, Chemistry, Hydrogen bond, Fock theory, Organic Chemistry, Hydrogen Bonding, DNA, DNA, Neoplasm, General Medicine, Genes, p53, Gibbs free energy, Solvent, Models, Chemical, Drug Design, Solvents, symbols, Thermodynamics, Physical chemistry, Tumor Suppressor Protein p53, Hartree, Solvent effects, Hydration energy, Perspectives

وصف الملف: text/html

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::947e28b4c8cf67d388bce558893e25df
http://www.scopus.com/inward/record.url?eid=2-s2.0-84859219743&partnerID=MN8TOARS