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Results 1-10 of 22 (Search time: 0.003 seconds).
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Issue DateTitleAuthor(s)
2018-02-07Functionalized pyranopyrazole molecules as corrosion inhibitors for mild copper metal in HCl solution: synthesis, theoretical studies, and physical investigationsShukla, Paritosh; Manohar, Prashant Uday; Pande, Surojit; Dalvi, Anshuman
2021Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational studyManohar, Prashant Uday
2014-09-03Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageManohar, Prashant Uday
2019Functionalized pyranopyrazole molecules as corrosion inhibitors for mild copper metal in HCl solution: synthesis, theoretical studies, and physical investigationsManohar, Prashant Uday; Pande, Surojit; Dalvi, Anshuman
2021-08-23Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageManohar, Prashant Uday
2019-09Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutionsManohar, Prashant Uday
2017-10Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and EfficiencyManohar, Prashant Uday
2008-11-18A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutionsManohar, Prashant Uday
2013-07-10New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculationsManohar, Prashant Uday
2007-12-03Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot ApplicationsManohar, Prashant Uday

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