Brijesh Kumar Mishra
International Institute of Information Technology, Bangalore
39 Papers
271 Citations
Brijesh Kumar Mishra is an academic researcher from International Institute of Information Technology, Bangalore. The author has contributed to research in topics: Interaction energy & Antenna (radio). The author has an hindex of 14, co-authored 34 publications. Previous affiliations of Brijesh Kumar Mishra include Indian Institute of Science Education and Research, Mohali & Indian Institutes of Information Technology.
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Papers
π-π Interaction in Pyridine
TL;DR: In this paper, the binding energies of pyridine trimer in parallel-sandwich, antiparallel-displaced, parallel disordered, and parallel displaced, T-up and T-down geometries were investigated.
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Tuning the C-H···π Interaction by Different Substitutions in Benzene-Acetylene Complexes.
TL;DR: The stabilization energies of the C-H···π complex of acetylene and multiple fluoro-/methyl-substituted benzenes at the coupled-cluster single and double (triple) excitation [CCSD(T)]/complete basis set (CBS) limit are computed and it is shown that electron-withdrawing groups weaken the dimer while electron-donating groups strengthen the interaction energy of theDimer.
84
Influence of the substituents on the CH...π interaction: benzene-methane complex
TL;DR: Various recently developed DFT methods were used to assess their ability to predict the binding energy of various substituted benzene...methane complexes, and the M06-2X, B97-D, and B3LYP-D3 methods were found to be the best performers, giving a mean absolute deviation of ∼0.15 kcal/mol.
82
Molecular Mechanism of NDMA Formation from N,N‑Dimethylsulfamide During Ozonation: Quantum Chemical Insights into a Bromide-Catalyzed Pathway
Daniela Trogolo,Brijesh Kumar Mishra,Michèle B. Heeb,Urs von Gunten,Urs von Gunten,J. Samuel Arey,J. Samuel Arey +6 more
TL;DR: Computational results bring new insights into the electronic nature, chemical equilibria, and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally.
65
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
TL;DR: In this paper, a fragment-based method was employed to treat the acetylene pentamers and hexamers at MP2 and CCSD(T) levels of theory as prototypical examples of clusters bound by CH-π interactions.
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