Manohar PU - Search Results

1

Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene.

Manohar PU, Koziol L, Krylov AI. Manohar PU, et al. J Phys Chem A. 2009 Mar 19;113(11):2591-9. doi: 10.1021/jp810522e. J Phys Chem A. 2009. PMID: 19236028

2

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions.

Manohar PU, Krylov AI. Manohar PU, et al. J Chem Phys. 2008 Nov 21;129(19):194105. doi: 10.1063/1.3013087. J Chem Phys. 2008. PMID: 19026043

3

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples.

Manohar PU, Stanton JF, Krylov AI. Manohar PU, et al. J Chem Phys. 2009 Sep 21;131(11):114112. doi: 10.1063/1.3231133. J Chem Phys. 2009. PMID: 19778105

4

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.

Epifanovsky E, Wormit M, Kuś T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. Epifanovsky E, et al. J Comput Chem. 2013 Oct 5;34(26):2293-2309. doi: 10.1002/jcc.23377. J Comput Chem. 2013. PMID: 24159628

5

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, Manjanat… See abstract for full author list ➔ Epifanovsky E, et al. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.

6

Spin-flip equation-of-motion coupled cluster method with singles, doubles and (full) triples: computational implementation and some pilot applications.

Manisha, Manohar PU. Manisha, et al. Among authors: manohar pu. Phys Chem Chem Phys. 2024 Aug 7;26(31):21204-21212. doi: 10.1039/d4cp02265c. Phys Chem Chem Phys. 2024. PMID: 39073075

7

Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study.

Thomas A, Ji C, Siddlingeshwar B, Manohar PU, Ying F, Wu W. Thomas A, et al. Among authors: manohar pu. Phys Chem Chem Phys. 2021 Jan 21;23(2):1050-1061. doi: 10.1039/d0cp05106c. Phys Chem Chem Phys. 2021. PMID: 33346279

8

Ground state of naphthyl cation: singlet or triplet?

Dutta AK, Manohar PU, Vaval N, Pal S. Dutta AK, et al. Among authors: manohar pu. J Chem Phys. 2014 Mar 21;140(11):114312. doi: 10.1063/1.4868485. J Chem Phys. 2014. PMID: 24655185

9

First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach.

Bag A, Manohar PU, Vaval N, Pal S. Bag A, et al. Among authors: manohar pu. J Chem Phys. 2009 Jul 14;131(2):024102. doi: 10.1063/1.3167796. J Chem Phys. 2009. PMID: 19603965

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