| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3033 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 651 | 2021 |
| New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations E Epifanovsky, M Wormit, T Kuś, A Landau, D Zuev, K Khistyaev, ... Journal of computational chemistry 34 (26), 2293-2309, 2013 | 163 | 2013 |
| A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions PU Manohar, AI Krylov The Journal of chemical physics 129 (19), 2008 | 162 | 2008 |
| Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and … PU Manohar, JF Stanton, AI Krylov The Journal of chemical physics 131 (11), 2009 | 64 | 2009 |
| First-and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach A Bag, PU Manohar, N Vaval, S Pal The Journal of chemical physics 131 (2), 2009 | 42 | 2009 |
| Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory PU Manohar, S Pal Chemical physics letters 438 (4-6), 321-325, 2007 | 32 | 2007 |
| Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2, 4, 6-tridehydropyridine versus 1, 3, 5-tridehydrobenzene PU Manohar, L Koziol, AI Krylov The Journal of Physical Chemistry A 113 (11), 2591-2599, 2009 | 24 | 2009 |
| Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications PU Manohar, N Vaval, S Pal Journal of Molecular Structure: THEOCHEM 768 (1-3), 91-96, 2006 | 17 | 2006 |
| Analytical dipole moments and dipole polarizabilities of oxygen mono-fluoride and nitrogen dioxide: A constrained variational response to fockspace multi-reference coupled … A Bag, PU Manohar, S Pal Computing Letters (CoLe) 3 (2-4), 351-358, 2007 | 14 | 2007 |
| Extended coupled-cluster approach for magnetizabilities of small molecules PU Manohar, N Vaval, S Pal Chemical physics letters 387 (4-6), 442-447, 2004 | 14 | 2004 |
| Resolution of the identity and Cholesky representation of EOM-MP2 approximation: Implementation, accuracy and efficiency D Kumar, AK Dutta, PU Manohar Journal of Chemical Sciences 129, 1611-1626, 2017 | 7 | 2017 |
| Revealing the biradicaloid nature inherited in the derivatives of thieno [3, 4-c][1, 2, 5] thiadiazole: a computational study A Thomas, C Ji, B Siddlingeshwar, PU Manohar, F Ying, W Wu Physical Chemistry Chemical Physics 23 (2), 1050-1061, 2021 | 6 | 2021 |
| Functionalized pyranopyrazole molecules as corrosion inhibitors for mild copper metal in HCl solution: synthesis, theoretical studies, and physical investigations A Sharma, D Kumar, PU Manohar, S Pande, A Dalvi, P Shukla Materials Research Express 5 (2), 025101, 2018 | 4 | 2018 |
| Ground state of naphthyl cation: Singlet or triplet? AK Dutta, PU Manohar, N Vaval, S Pal The Journal of Chemical Physics 140 (11), 2014 | 3 | 2014 |
| On some aspects of Fock-space multi-reference coupled-cluster singles and doubles energies and optical properties PU Manohar, KR Shamasundar, A Bag, N Vaval, S Pal Recent Progress in Coupled Cluster Methods: Theory and Applications, 375-393, 2010 | 3 | 2010 |
| Electronic spectra and ionization potentials of halogen oxides using the Fock space coupled-cluster method N Vaval, P Manohar, S Pal Collection of Czechoslovak chemical communications 70 (7), 851-863, 2005 | 3 | 2005 |
| Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot Applications PU Manohar, S Pal AIP conference proceedings 963 (1), 337-344, 2007 | 2 | 2007 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package W Skomorowski, PR Horn, AF White, P Pokhilko, N Mardirossian, Y Mao, ... Journal of Chemical Physics, 2021 | | 2021 |
| Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference … D Kumar, PU Manohar Chemical Physics Letters 730, 234-238, 2019 | | 2019 |
