A computational study of beryllium-bonded H 2 Be⋯FNgH/FKrCl (Ng = Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F − , NH 3 and NCH

2016 ◽  
Vol 1084 ◽  
pp. 150-156 ◽  
Author(s):  
Sean A.C. McDowell ◽  
Christine S. Fiedler
Keyword(s):  
Intermolecular Interactions ◽  
Computational Study

Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study

2021 ◽  
pp. 113422
Author(s):  
Natarajan Sathiyamoorthy Venkataramanan ◽  
Ambigapathy Suvitha ◽  
Royoji Sahara ◽  
Yoshiuki Kawazoe
Keyword(s):  
Intermolecular Interactions ◽  
Computational Study

Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study

2014 ◽  
Vol 16 (30) ◽  
pp. 16166 ◽  
Author(s):  
Hitoshi Kusama ◽  
Takashi Funaki ◽  
Nagatoshi Koumura ◽  
Kazuhiro Sayama
Keyword(s):  
Solar Cells ◽  
Intermolecular Interactions ◽  
Organic Dyes ◽  
Computational Study ◽  
Ru Complex

scholarly journals Computational study of the interplay between intermolecular interactions and CO2orientations in type I hydrates

2017 ◽  
Vol 19 (4) ◽  
pp. 3384-3393 ◽  
Author(s):  
M. Pérez-Rodríguez ◽  
A. Vidal-Vidal ◽  
J. M. Míguez ◽  
F. J. Blas ◽  
J.-P. Torré ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Intermolecular Interactions ◽  
Computational Study ◽  
Type I ◽  
Lattice Geometry

Carbon dioxide molecules show a rich orientation landscape when they are enclathrated in type I hydrates, due to lattice geometry but also to intermolecular guest–guest interactions.

Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study

CrystEngComm ◽  
2021 ◽  
Author(s):  
Pawel Socha ◽  
Bernadeta Prus ◽  
Lukasz Dobrzycki ◽  
Roland Boese ◽  
Michal Ksawery Cyranski
Keyword(s):  
Quantum Chemistry ◽  
Intermolecular Interactions ◽  
Computational Study ◽  
Piperidine Ring ◽  
X Ray ◽  
X Ray Crystallography

The structures and interactions in four new hydrates of substituted piperidines have been studied using X¬ray crystallography and quantum chemistry. The piperidine ring substitution leads to a significant reduction in...

scholarly journals Computational study of aromaticity, 1H NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives

2019 ◽  
Vol 21 (45) ◽  
pp. 25334-25343 ◽  
Author(s):  
Gleb V. Baryshnikov ◽  
Rashid R. Valiev ◽  
Qizhao Li ◽  
Chengjie Li ◽  
Yongshu Xie ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
1H Nmr ◽  
Nmr Spectra ◽  
Computational Study ◽  
1H Nmr Spectra

The recently synthesized twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives have been studied computationally.

Computational study of inclusion complex of l-Glutamine/beta-Cycldextrin: Electronic and intermolecular interactions investigations

2020 ◽  
Vol 1206 ◽  
pp. 127740 ◽  
Author(s):  
Lafifi Ismahan ◽  
Nouar Leila ◽  
Madi Fatiha ◽  
Guendouzi Abdelkrim ◽  
Cheriet Mouna ◽  
...  
Keyword(s):  
Inclusion Complex ◽  
Intermolecular Interactions ◽  
Computational Study
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