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Issue Date
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2018-02-07
Functionalized pyranopyrazole molecules as corrosion inhibitors for mild copper metal in HCl solution: synthesis, theoretical studies, and physical investigations
Shukla, Paritosh
;
Manohar, Prashant Uday
;
Pande, Surojit
;
Dalvi, Anshuman
2021
Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study
Manohar, Prashant Uday
2014-09-03
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Manohar, Prashant Uday
2019
Functionalized pyranopyrazole molecules as corrosion inhibitors for mild copper metal in HCl solution: synthesis, theoretical studies, and physical investigations
Manohar, Prashant Uday
;
Pande, Surojit
;
Dalvi, Anshuman
2021-08-23
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Manohar, Prashant Uday
2019-09
Analytical 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 substitutions
Manohar, Prashant Uday
2017-10
Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency
Manohar, Prashant Uday
2008-11-18
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
Manohar, Prashant Uday
2013-07-10
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
Manohar, Prashant Uday
2007-12-03
Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot Applications
Manohar, Prashant Uday
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Dalvi, Anshuman
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Pande, Surojit
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Shukla, Paritosh
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Chemical calculations
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Cholesky decomposition
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Coupled-Cluster Singles
1
Coupled-cluster theory
1
Coupled‐Cluster Theory
1
Density functional theory
1
Dipole
1
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Doubles Energies
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