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

Autor: Epifanovsky, Evgeny, Gilbert, Andrew TB, Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F, Coons, Marc P, Dempwolff, Adrian L, Gan, Zhengting, Hait, Diptarka, Horn, Paul R, Jacobson, Leif D, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W, Lao, Ka Un, Levine, Daniel S, Liu, Jie, McKenzie, Simon C, Morrison, Adrian F, Nanda, Kaushik D, Plasser, Felix, Rehn, Dirk R, Vidal, Marta L, You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J, Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H, Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A, Berquist, Eric J, Burton, Hugh GA, Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D, Closser, Kristina D, Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E, Gulania, Sahil, Gunina, Anastasia O, Hanson-Heine, Magnus WD, Harbach, Phillip HP, Hauser, Andreas, Herbst, Michael F, Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C, Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C, Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M, Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V, Lefrancois, Daniel, Lehtola, Susi

Publikováno v: The Journal of chemical physics, vol 155, iss 8

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::48ddd67a3cba7ebdb2f120e03f9757c6
https://escholarship.org/uc/item/8104w62b

The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials.

Autor: Closser, Kristina D., Ogletree, D. Frank, Naulleau, Patrick, Prendergast, David

Publikováno v: Journal of Chemical Physics; 2017, Vol. 146 Issue 16, p1-13, 13p, 2 Diagrams, 1 Chart, 10 Graphs

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Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction

Autor: Attar, Andrew R, Bhattacherjee, Aditi, Pemmaraju, CD, Schnorr, Kirsten, Closser, Kristina D, Prendergast, David, Leone, Stephen R

Publikováno v: Attar, AR; Bhattacherjee, A; Pemmaraju, CD; Schnorr, K; Closser, KD; Prendergast, D; et al.(2017). Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction. Science, 356(6333), 54-59. doi: 10.1126/science.aaj2198. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/44r071md
Science (New York, N.Y.), vol 356, iss 6333

© 2016 by the American Association for the Advancement of Science; all rights reserved. The ultrafast light-activated electrocyclic ring-opening reaction of 1,3-cyclohexadiene is a fundamental prototype of photochemical pericyclic reactions. General

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::c6517769a0428077697444491547f8bc
http://www.escholarship.org/uc/item/44r071md