Lischka H - Search Results

1

A Perspective on Sustainable Computational Chemistry Software Development and Integration.

Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM. Di Felice R, et al. Among authors: lischka h. J Chem Theory Comput. 2023 Oct 24;19(20):7056-7076. doi: 10.1021/acs.jctc.3c00419. Epub 2023 Sep 28. J Chem Theory Comput. 2023. PMID: 37769271 Free PMC article.

2

Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations.

Shepard R, Shavitt I, Lischka H. Shepard R, et al. Among authors: lischka h. J Comput Chem. 2002 Aug;23(11):1121-5. doi: 10.1002/jcc.10022. J Comput Chem. 2002. PMID: 12116398

3

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism.

Lischka H, Dallos M, Szalay PG, Yarkony DR, Shepard R. Lischka H, et al. J Chem Phys. 2004 Apr 22;120(16):7322-9. doi: 10.1063/1.1668615. J Chem Phys. 2004. PMID: 15267642

4

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene.

Dallos M, Lischka H, Shepard R, Yarkony DR, Szalay PG. Dallos M, et al. Among authors: lischka h. J Chem Phys. 2004 Apr 22;120(16):7330-9. doi: 10.1063/1.1668631. J Chem Phys. 2004. PMID: 15267643

5

Photodynamics simulations of thymine: relaxation into the first excited singlet state.

Szymczak JJ, Barbatti M, Soo Hoo JT, Adkins JA, Windus TL, Nachtigallová D, Lischka H. Szymczak JJ, et al. Among authors: lischka h. J Phys Chem A. 2009 Nov 12;113(45):12686-93. doi: 10.1021/jp905085x. J Phys Chem A. 2009. PMID: 19691341

6

O((3)P) + C(2)H(4) potential energy surface: study at the multireference level.

West AC, Kretchmer JS, Sellner B, Park K, Hase WL, Lischka H, Windus TL. West AC, et al. Among authors: lischka h. J Phys Chem A. 2009 Nov 12;113(45):12663-74. doi: 10.1021/jp905070z. J Phys Chem A. 2009. PMID: 19824670

7

Singlet and triplet potential surfaces for the O2+C2H4 reaction.

Park K, West A, Raheja E, Sellner B, Lischka H, Windus TL, Hase WL. Park K, et al. Among authors: lischka h. J Chem Phys. 2010 Nov 14;133(18):184306. doi: 10.1063/1.3490480. J Chem Phys. 2010. PMID: 21073222

8

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.

Szalay PG, Müller T, Gidofalvi G, Lischka H, Shepard R. Szalay PG, et al. Among authors: lischka h. Chem Rev. 2012 Jan 11;112(1):108-81. doi: 10.1021/cr200137a. Epub 2011 Dec 28. Chem Rev. 2012. PMID: 22204633 Review. No abstract available.

9

Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics.

Sun R, Park K, de Jong WA, Lischka H, Windus TL, Hase WL. Sun R, et al. Among authors: lischka h. J Chem Phys. 2012 Jul 28;137(4):044305. doi: 10.1063/1.4736843. J Chem Phys. 2012. PMID: 22852616

10

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.

Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I Jr, Brozell SR, Carter EA, Das A, Gidofalvi G, González L, Hase WL, Kedziora G, Kertesz M, Kossoski F, Machado FBC, Matsika S, do Monte SA, Nachtigallová D, Nieman R, Oppel M, Parish CA, Plasser F, Spada RFK, Stahlberg EA, Ventura E, Yarkony DR, Zhang Z. Lischka H, et al. J Chem Phys. 2020 Apr 7;152(13):134110. doi: 10.1063/1.5144267. J Chem Phys. 2020. PMID: 32268762

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