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CREST-A program for the exploration of low-energy molecular chemical space CREST-探索低能分子化学空间的程序 Pracht, Philipp; Grimme, Stefan; Bannwarth, Christoph; Bohle, Fabian; Ehlert, Sebastian; Feldmann, Gereon; Gorges, Johannes; Mueller, Marcel; Neudecker, Tim; Plett, Christoph; Spicher, Sebastian; Steinbach, Pit; Wesolowski, Patryk A.; Zeller, Felix 分享 收藏
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TBMaLT, a flexible toolkit for combining tight-binding and machine learning McSloy, A.; Fan, G.; Sun, W.; Hoelzer, C.; Friede, M.; Ehlert, S.; Schuette, N. -E.; Grimme, S.; Frauenheim, T.; Aradi, B. 分享 收藏
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020) Hourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Jakowski, J.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stohr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -Z.; Frauenheim, T. 分享 收藏
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs 量子化学通用驱动程序和数据库 (QCDB) 和量子化学引擎 (QCEngine): 计算化学程序之间的自动化和互操作性 Smith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martinez, Todd J.; Matthews, Devin A.; Schaefer, Henry F., III; Sponer, Jiri; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A. 分享 收藏
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package 量子化学前沿软件: q-chem 5软件包的发展概述 Epifanovsky, Evgeny; Gilbert, Andrew T. B.; 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, Jorg; 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 G. A.; 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; Gonzalez-Espinoza, Cristina E.; Gulania, Sahil; Gunina, Anastasia O.; Hanson-Heine, Magnus W. D.; Harbach, Phillip H. P.; Hauser, Andreas; Herbst, Michael F.; Vera, Mario Hernandez; Hodecker, Manuel; Holden, Zachary C.; Houck, Shannon; Huang, Xunkun; Hui, Kerwin; Huynh, Bang C.; Ivanov, Maxim; Jasz, Adam; Ji, Hyunjun; Jiang, Hanjie; Kaduk, Benjamin; Kaehler, 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; Ladjanszki, Istvan; Landau, Arie; Lawler, Keith, V; Lefrancois, Daniel; Lehtola, Susi; Li, Run R.; Li, Yi-Pei; Liang, Jiashu; Liebenthal, Marcus; Lin, Hung-Hsuan; Lin, You-Sheng; Liu, Fenglai; Liu, Kuan-Yu; Loipersberger, Matthias; Luenser, Arne; Manjanath, Aaditya; Manohar, Prashant; Mansoor, Erum; Manzer, Sam F.; Mao, Shan-Ping; Marenich, Aleksandr, V; Markovich, Thomas; Mason, Stephen; Maurer, Simon A.; McLaughlin, Peter F.; Menger, Maximilian F. S. J.; Mewes, Jan-Michael; Mewes, Stefanie A.; Morgante, Pierpaolo; Mullinax, J. Wayne; Oosterbaan, Katherine J.; Paran, Garrette; Paul, Alexander C.; Paul, Suranjan K.; Pavosevic, Fabijan; Pei, Zheng; Prager, Stefan; Proynov, Emil, I; Rak, Adam; Ramos-Cordoba, Eloy; Rana, Bhaskar; Rask, Alan E.; Rettig, Adam; Richard, Ryan M.; Rob, Fazle; Rossomme, Elliot; Scheele, Tarek; Scheurer, Maximilian; Schneider, Matthias; Sergueev, Nickolai; Sharada, Shaama M.; Skomorowski, Wojciech; Small, David W.; Stein, Christopher J.; Su, Yu-Chuan; Sundstrom, Eric J.; Tao, Zhen; Thirman, Jonathan; Tornai, Gabor J.; Tsuchimochi, Takashi; Tubman, Norm M.; Veccham, Srimukh Prasad; Vydrov, Oleg; Wenzel, Jan; Witte, Jon; Yamada, Atsushi; Yao, Kun; Yeganeh, Sina; Yost, Shane R.; Zech, Alexander; Zhang, Igor Ying; Zhang, Xing; Zhang, Yu; Zuev, Dmitry; Aspuru-Guzik, Alan; Bell, Alexis T.; Besley, Nicholas A.; Bravaya, Ksenia B.; Brooks, Bernard R.; Casanova, David; Chai, Jeng-Da; Coriani, Sonia; Cramer, Christopher J.; Cserey, Gyorgy; DePrince, A. Eugene, III; DiStasio, Robert A., Jr.; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Goddard, William A., III; Hammes-Schiffer, Sharon; Head-Gordon, Teresa; Hehre, Warren J.; Hsu, Chao-Ping; Jagau, Thomas-C; Jung, Yousung; Klamt, Andreas; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Mayhall, Nicholas J.; McCurdy, C. William; Neaton, Jeffrey B.; Ochsenfeld, Christian; Parkhill, John A.; Peverati, Roberto; Rassolov, Vitaly A.; Shao, Yihan; Slipchenko, Lyudmila, V; Stauch, Tim; Steele, Ryan P.; Subotnik, Joseph E.; Thom, Alex J. W.; Tkatchenko, Alexandre; Truhlar, Donald G.; Van Voorhis, Troy; Wesolowski, Tomasz A.; Whaley, K. Birgitta; Woodcock, H. Lee, III; Zimmerman, Paul M.; Faraji, Shirin; Gill, Peter M. W.; Head-Gordon, Martin; Herbert, John M.; Krylov, Anna, I 分享 收藏
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DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations Hourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stoehr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -z.; Frauenheim, T. 分享 收藏
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