20.
E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, T. Nguyen-Beck, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavoševic, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, and A. I. Krylov; Software for the frontiers of quantum chemistry: An overview of developments in the Q-CHEM 5 package; J. Chem. Phys. 155 (2021) 084801 (59 pages).
[Citations: 170]
19.
A. Thomas, C. Ji, B. Siddlingeshwar, P. Manohar, F. Ying and W. Wu; Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study; Phys. Chem. Chem. Phys. 23 (2021) 1050-1061. [Citations: 1]
18.
D. Kumar and P. Manohar; 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; Chem. Phys. Lett. 730 (2019) 234-238.
17.
A. Sharma, D. Kumar, P. Manohar, S. Pande, A. Dalvi and P. Shukla; Functionalized pyranopyrazole molecules as corrosion inhibitors for mild copper metal in HCl solution: synthesis, theoretical studies and physical investigations; Materials Res. Express 5 (2018) 025101. [Citations: 5]
16. D. Kumar, A.K. Dutta and P. Manohar; Resolution of the Identity and Cholesky Representation of
EOM-MP2 Approximation: Implementation, Accuracy and Efficiency; J. Chem. Sci. 129 (2017) 1611-1626. [Citations: 4]
15. Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon;
Advances in molecular quantum chemistry contained in the
Q-Chem 4 program package; Mol. Phys. 113 (2015) 184-215. [Citations: 2555]
14. A.K. Dutta, P. Manohar, N. Vaval and S. Pal; Ground state of Naphthyl cation: Singlet or Triplet?; J. Chem. Phys. 140 (2014) 114312 (12 pages). [Citations: 3]
13. E. Epifanovsky, M. Wormit, T. Ku, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw and A. Krylov;
New implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations; J. Comp. Chem. 34 (2013) 2293-2309. [Citations: 154]
12. J. Gupta, P. Manohar, A. Ghosh, N. Vaval and S. Pal; Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study; Chem. Phys. 417 (2013) 45-51.
11. P. Manohar, L. Koziol and A.I. Krylov;
Erratum: Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene
114 (2010) 6558.
10. P. Manohar, J.F. Stanton and A.I. Krylov;
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation and examples; J. Chem. Phys. 131 (2009) 114112 (13 pages). [Citations: 61]
9. A. Bag, P. Manohar, N. Vaval and S. Pal;
First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach; J. Chem. Phys.131 (2009) 024102 (8 pages). [Citations: 41]
8. P. Manohar, L. Koziol and A.I. Krylov;
Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene; J. Phys. Chem. A 113 (2009) 2591-2599. [Citations: 23]
7. P. Manohar and A.I. Krylov;
A non-iterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
; J. Chem. Phys. 129 (2008) 194105 (10 pages). [Citations: 152]
6. P. Manohar and S. Pal;
Constrained variational response to Fock-space multi-reference coupled-cluster theory: Formulation for excited-state electronic structure calculations and some pilot results
; AIP Conf. Proc (ICCMSE) 963 (2007) 337-344. [Citations: 2]
5. A. Bag, P. Manohar and S. Pal;
Analytical dipole moments and dipole polarizabilities of oxygen monofluoride and nitrogen dioxide: A constrained variational response to Fock-space multi-reference coupled-cluster method; Comp. Lett. 3 (2007) 351-358. [Citations: 14]
4. P. Manohar and S. Pal;
Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory; Chem. Phys. Lett. 438 (2007) 321-325. [Citations: 30]
3. P. Manohar, N. Vaval and S. Pal;
Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications; J. Mol. Struct. THEOCHEM. 768 (2006) 91-96. [Citations: 17]
2. N. Vaval, P. Manohar and S. Pal; Electronic Spectra and Ionization Potentials of Halogen oxides using the Fock-space coupled-cluster method; Collect. Czech. Chem. Commun. 70 (2005) 851-863. [Citations: 3]
1. P. Manohar, N. Vaval and S. Pal; Extended coupled-cluster approach for magnetizabilities of small molecules; Chem. Phys. Lett. 387 (2004) 442-447. [Citations: 14]