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Physical Chemistry Chemical Physics : PCCP|July 5, 2022
N/O→B dative bonds supplemented by N-HN/HC hydrogen bonds make BN-cages an attractive candidate for DNA-nucleobase adsorption - an MP2 predictionSaraswathi Muniyandi, Rajashabala Sundaram, Ajit K Roy, et al.Physical Chemistry Chemical Physics : PCCP|January 7, 2015
Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid-base interactionsRajashabala Sundaram, Steve Scheiner, Ajit K Roy, et al.Chemical Communications (Cambridge, England)|February 12, 2009
A novel approach for the design of a highly selective sulfate-ion-selective electrodeAmarchand Sathyapalan, Anhong Zhou, Tapas Kar, et al.Inorganic Chemistry|October 27, 2004
Effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanineMeng-Sheng Liao, Tapas Kar, Sergiu M Gorun, et al.The Journal of Physical Chemistry. A|February 20, 2009
Theoretical study of the effect of structural modifications on the hyperpolarizabilities of indigo derivativesPrasanta K Nandi, Nabamita Panja, Tapan K Ghanty, et al.Journal of Molecular Modeling|September 14, 2019
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energyTeobald Kupka, Aneta Buczek, Małgorzata A Broda, et al.Physical Chemistry Chemical Physics : PCCP|January 23, 2024
Uracil-water interaction revisited - in search of single H-bonded secondary minimaAneta Buczek, Kacper Rzepiela, Teobald Kupka, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 13, 2012
B3N3 borazine substitution in hexa-peri-hexabenzocoronene: computational analysis and Scholl reaction of hexaphenylborazineChristina Tönshoff, Matthias Müller, Tapas Kar, et al.Journal of Chemical Theory and Computation|December 4, 2015
Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, ZnMeng-Sheng Liao, John D Watts, Ming-Ju Huang, et al.Journal of Computational Chemistry|June 1, 2016
Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubesAna M Torres, Steve Scheiner, Ajit K Roy, et al.Pageof 3