Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Sadisha Nanayakkara"'
Publikováno v:
Molecules, Vol 25, Iss 7, p 1589 (2020)
Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding (X = I or Cl; OA: carbonyl, ether and N-oxide groups) in 32 model systems originating fro
Externí odkaz:
https://doaj.org/article/b0838f8273b548a0bc68bdd1958b3eca
Publikováno v:
Journal of Materials Chemistry C. 11:5714-5724
This work investigates the impact of electronic couplings between the organic and inorganic components of one-dimensional hybrid perovskites on their ground-state and excited-state electronic properties and optical properties.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e97feb258dfb1d3cb39107de2df43d1
https://doi.org/10.1039/d3tc00469d
https://doi.org/10.1039/d3tc00469d
Publikováno v:
Physical Chemistry Chemical Physics. 24:3722-3732
The close-contact H–H atom interaction in cis-1-naphthol was characterized with microwave spectroscopy and several theoretical approaches using the other naphthol isomers as internal references.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d8cd494d6e63562c2898cbf248f955a
https://doi.org/10.1039/d1cp05632h
https://doi.org/10.1039/d1cp05632h
Publikováno v:
Journal of Chemical Theory and Computation. 18:562-579
Local stretching force constants derived from periodic local vibrational modes at the vdW-DF2 density functional level have been employed to quantify the intrinsic hydrogen bond strength of 16 ice polymorphs, ices I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cab05b22a2dc91d01b376748ef836a3
https://doi.org/10.1021/acs.jctc.1c00357
https://doi.org/10.1021/acs.jctc.1c00357
Publikováno v:
Journal of Computational Chemistry. 42:516-521
We evaluate the correlation between binding energy (BE) and electron density ρ(r) at the bond critical point for 28 neutral hydrogen bonds, recently reported by Emamian and co-workers (J. Comput. Chem., 2019, 40, 2868). As an efficient tool, we use
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9e36fd48eba243f4c1cac277b8f8221
https://doi.org/10.1002/jcc.26475
https://doi.org/10.1002/jcc.26475
Publikováno v:
Journal of chemical theory and computation. 18(3)
The analysis of chemical bonding in crystal structures and surfaces is an important research topic in theoretical chemistry. In this work, we present a PyMOL plugin, named LModeA-nano, as implementation of the local vibrational mode theory for period
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b6f4122f9d96cedb9769dc4c73db425
https://pubmed.ncbi.nlm.nih.gov/35192350
https://pubmed.ncbi.nlm.nih.gov/35192350
Publikováno v:
Proceedings of the 2021 International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ec68b3fc608ba2d8f486ed599693d27
https://doi.org/10.15278/isms.2021.rk08
https://doi.org/10.15278/isms.2021.rk08
Publikováno v:
The journal of physical chemistry. A. 124(43)
The unified reaction valley approach combined with the local vibrational mode and ring puckering analysis is applied to investigate the hydrogen evolution from water in the presence of small hydrides such as BH3, metal hydrides as AlH3, and their der
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0ef25be20905cfedcd11ce65ad32fbb
https://pubmed.ncbi.nlm.nih.gov/33064477
https://pubmed.ncbi.nlm.nih.gov/33064477
Publikováno v:
Journal of molecular modeling. 26(10)
Visualizing vibrational motions calculated with different ab initio packages requires dedicated post-processing tools. Here, we present a PyMOL plugin called PyVibMS for visualizing the vibrational motions for both molecular and solid systems calcula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba3fc54a2c3dad76473804781a4cb8b5
https://pubmed.ncbi.nlm.nih.gov/32986131
https://pubmed.ncbi.nlm.nih.gov/32986131
Publikováno v:
Journal of computational chemistryREFERENCES. 42(7)
We evaluate the correlation between binding energy (BE) and electron density ρ(r) at the bond critical point for 28 neutral hydrogen bonds, recently reported by Emamian and co-workers (J. Comput. Chem., 2019, 40, 2868). As an efficient tool, we use
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3f99af0304e0ad747a25158223d1d5fa
https://pubmed.ncbi.nlm.nih.gov/33368440
https://pubmed.ncbi.nlm.nih.gov/33368440