Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Bhawani Datt Joshi"'
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100641- (2024)
Molecular stability, chemical reactive sites, and global reactivity descriptors of cirsilineol have been investigated by using computational and molecular docking approaches. The density functional theory (DFT) was employed with the functional B3LYP/
Externí odkaz:
https://doaj.org/article/7866346dbb7044aba464721b24ca8357
Publikováno v:
Bibechana, Vol 18, Iss 1 (2021)
The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman). The intramolecular H-bond of the molecule has been inspected from the Atoms in a Molecule (AIM) approach which infers that there
Externí odkaz:
https://doaj.org/article/20b56ca5124e49c78f8be2259673fc89
Publikováno v:
Bibechana, Vol 15, Iss 0, Pp 131-139 (2017)
Externí odkaz:
https://doaj.org/article/7f29efea8f474e3abec017efa246162c
Publikováno v:
Bibechana, Vol 12 (2014)
Because of their wide applications in human or animal medicine, the natural products have been the subject of investigation. Aristolochic acids (AAs) (Aristolochiaceae), however toxic, are reported for many medicinal uses. In this work, computational
Externí odkaz:
https://doaj.org/article/08b7186f53c64ef0a2b0581fc0aaabea
Publikováno v:
Bibechana, Vol 9 (2012)
In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital energy gap for the 10-Acetyl-10H-phenothiazine 5-oxide (APTZ) molecule using ab initio Hartre
Externí odkaz:
https://doaj.org/article/35d457f133ba4fe3addbda1d19ff43c0
Publikováno v:
Bibechana, Vol 8 (2012)
In this work, we have performed the extraction of yohimbine hydrochloride (C21H27ClN2O3) (YHCl). The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of YHCl have been determined by using ab initio Hartree–Fock
Externí odkaz:
https://doaj.org/article/0d0c7dc69531440eac91b2420d753d44
Autor:
Tarun Chaudhary, Bhawani Datt Joshi
Publikováno v:
Journal of Institute of Science and Technology. 27:83-92
The topology analysis of electron localization function (ELF), localized orbital locator (LOL), the study of nonlinear optical properties, thermal properties, and biological activities of cephalexin have been performed using DFT/B3LYP and employing 6
Publikováno v:
Scientific World. 15:137-144
Natural background radiation level within Darchula district of Nepal was measured using a simple portable Geiger-Müller counter. Data were collected along six different directions at different places (three-five places) of the sample sites of the di
Publikováno v:
Journal of Institute of Science and Technology. 26:74-82
This study aims to investigate the optimized structure and optimized parameters of carisoprodol from the DFT/B3LYP/6-31G(d,p) level of theory. The molecular electrostatic potential (MEP) map signifies that the positive potential across hydrogen of th
Publikováno v:
Scientific World. 14:21-30
In this work, quantum chemical study on a natural product ergoline has been presented using density functional theory (DFT) employing 6-311++G(d,p) basis set. A complete vibrational assignment has been performed for the theoretical FT-IR and Raman wa