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ACS Omega|March 16, 2026
Oxidation and Chlorination Reaction Characteristics: A Density Functional Theory Perspective toward the Fundamental Understanding of Etching of Ruthenium and Tantalum SurfacesPradeep R Varadwaj, Yutaka Imamura, Ryoji AsahiThe Journal of Physical Chemistry. A|June 28, 2011
High-resolution Fourier transform infrared absorption spectroscopy of the ν6 band of c-C3H2Pradeep R Varadwaj, Ryuji Fujimori, Kentarou KawaguchiJournal of Computational Chemistry|December 12, 2017
Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!Arpita Varadwaj, Pradeep R Varadwaj, Koichi YamashitaJournal of Computational Chemistry|October 20, 2017
Hybrid organic-inorganic CH<sub>3</sub> NH<sub>3</sub> PbI<sub>3</sub> perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials designArpita Varadwaj, Pradeep R Varadwaj, Koichi YamashitaThe Journal of Physical Chemistry. A|May 17, 2011
DFT-B3LYP, NPA-, and QTAIM-based study of the physical properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) complexesPradeep R Varadwaj, Arpita Varadwaj, Helder M MarquesJournal of Computational Chemistry|October 28, 2015
Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analysesPradeep R Varadwaj, Arpita Varadwaj, Bih-Yaw JinPhysical Chemistry Chemical Physics : PCCP|August 9, 2014
Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-holePradeep R Varadwaj, Arpita Varadwaj, Bih-Yaw JinPhysical Chemistry Chemical Physics : PCCP|July 15, 2014
Significant evidence of C···O and C···C long-range contacts in several heterodimeric complexes of CO with CH3-X, should one refer to them as carbon and dicarbon bonds!Pradeep R Varadwaj, Arpita Varadwaj, Bih-Yaw JinThe Journal of Physical Chemistry. A|October 1, 2008
DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexesPradeep R Varadwaj, Ignacy Cukrowski, Helder M MarquesPhysical Chemistry Chemical Physics : PCCP|November 22, 2014
Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving-Williams thermodynamical seriesPradeep R Varadwaj, Arpita Varadwaj, Bih-Yaw JinPageof 5