Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Results by year

Table representation of search results timeline featuring number of search results per year.

Year Number of Results
2002 2
2003 1
2004 5
2005 6
2006 4
2007 9
2008 6
2009 11
2010 14
2011 11
2012 12
2013 9
2014 12
2015 10
2016 5
2017 10
2018 8
2019 10
2020 11
2021 7
2022 6
2023 11
2024 4

Text availability

Article attribute

Article type

Publication date

Search Results

168 results

Results by year

Filters applied: . Clear all
Page 1
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yan… See abstract for full author list ➔ Li Manni G, et al. Among authors: lischka h. J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991. doi: 10.1021/acs.jctc.3c00182. Epub 2023 May 22. J Chem Theory Comput. 2023. PMID: 37216210 Free PMC article.
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.
Extremely Long C-C Bonds Predicted beyond 2.0 Å.
Korpela EJJ, Carvalho JR, Lischka H, Kertesz M. Korpela EJJ, et al. Among authors: lischka h. J Phys Chem A. 2023 May 25;127(20):4440-4454. doi: 10.1021/acs.jpca.3c01209. Epub 2023 May 11. J Phys Chem A. 2023. PMID: 37166124 Free PMC article.
Stability and Reactivity of the Phenalene and Olympicene Isomers.
Ferrão LFA, Pontes MAP, Fernandes GFS, Bettanin F, Aquino AJA, Lischka H, Nachtigallova D, Machado FBC. Ferrão LFA, et al. Among authors: lischka h. J Phys Chem A. 2023 Nov 16;127(45):9430-9441. doi: 10.1021/acs.jpca.3c04331. Epub 2023 Nov 3. J Phys Chem A. 2023. PMID: 37920974
Foreword to the special issue for Elfi Kraka.
Aquino A, Lischka H, Frenking G. Aquino A, et al. Among authors: lischka h. J Comput Chem. 2024 Mar 28. doi: 10.1002/jcc.27316. Online ahead of print. J Comput Chem. 2024. PMID: 38545736 No abstract available.
Conical intersections and the weak fluorescence of betalains.
He J , Siddique F , Lischka H , Quina FH , Aquino AJA . He J , et al. Among authors: lischka h. Photochem Photobiol Sci. 2019 Aug 1;18(8):1972-1981. doi: 10.1039/c9pp00131j. Epub 2019 Jul 1. Photochem Photobiol Sci. 2019. PMID: 31259994
Multireference Approaches for Excited States of Molecules.
Lischka H, Nachtigallová D, Aquino AJA, Szalay PG, Plasser F, Machado FBC, Barbatti M. Lischka H, et al. Chem Rev. 2018 Aug 8;118(15):7293-7361. doi: 10.1021/acs.chemrev.8b00244. Epub 2018 Jul 24. Chem Rev. 2018. PMID: 30040389
168 results