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From atom-precise nanoclusters to superatom materials
Aikens, Christine M., Jin, Rongchao, Roy, Xavier, Tsukuda, Tatsuya
Published in The Journal of chemical physics (07.05.2022)
Published in The Journal of chemical physics (07.05.2022)
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Novel approach for designing order parameters of clathrate hydrate structures by graph neural network
Satoki Ishiai, Katsuhiro Endo, Paul E. Brumby, Amadeu K. Sum, Kenji Yasuoka
Published in The Journal of Chemical Physics (14.02.2024)
Published in The Journal of Chemical Physics (14.02.2024)
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An improved Slater’s transition state approximation
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Published in The Journal of Chemical Physics (21.07.2021)
Published in The Journal of Chemical Physics (21.07.2021)
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Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes
Mohseni, M., Shabani, A., Lloyd, S., Rabitz, H.
Published in The Journal of chemical physics (21.01.2014)
Published in The Journal of chemical physics (21.01.2014)
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Response to “Comment on ‘Phase reference in phase-sensitive sum-frequency vibrational spectroscopy”’ [J. Chem. Phys. 145, 167101 (2016)]
Sun, Shumei, Liang, Rongda, Xu, Xiaofan, Zhu, Heyuan, Shen, Y. Ron, Tian, Chuanshan
Published in The Journal of chemical physics (28.10.2016)
Published in The Journal of chemical physics (28.10.2016)
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Formation of hot hydrogen atoms from superexcited states of acetylene
Masashi Kitajima, Takeshi Odagiri, Noriyuki Kouchi, M. Nakano, K. Hosaka, Isao H. Suzuki, Yoshiaki Kumagai
Published in The Journal of Chemical Physics (28.12.2018)
Published in The Journal of Chemical Physics (28.12.2018)
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Multi-scale entropic depletion phenomena in polymer liquids
Banerjee, Debapriya, Schweizer, Kenneth S.
Published in The Journal of chemical physics (07.06.2015)
Published in The Journal of chemical physics (07.06.2015)
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[Sb4Au4Sb4]2−: A designer all-metal aromatic sandwich
Tian, Wen-Juan, Guo, Jin-Chang, Li, Da-Zhi, You, Xue-Rui, Wang, Ying-Jin, Sun, Zhong-Ming, Zhai, Hua-Jin
Published in The Journal of Chemical Physics (28.07.2016)
Published in The Journal of Chemical Physics (28.07.2016)
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The ORCA quantum chemistry program package
Neese, Frank, Wennmohs, Frank, Becker, Ute, Riplinger, Christoph
Published in The Journal of chemical physics (14.06.2020)
Published in The Journal of chemical physics (14.06.2020)
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Mardirossian, Narbe, White, Alec F., Coons, Marc P., Gan, Zhengting, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Levine, Daniel S., Plasser, Felix, You, Zhi-Qiang, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Carreras, Abel, Chakraborty, Romit, Chien, Alan D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Diedenhofen, Michael, Do, Hainam, Fatehi, Shervin, Goldey, Matthew, Gulania, Sahil, Gunina, Anastasia O., Jász, Ádám, Kaduk, Benjamin, Khistyaev, Kirill, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kowalczyk, Tim, Kue, Karl, Kunitsa, Alexander, Lefrancois, Daniel, Lehtola, Susi, Li, Yi-Pei, Lin, Hung-Hsuan, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Manohar, Prashant, Markovich, Thomas, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Stefanie A., Mullinax, J. Wayne, Paul, Suranjan K., Pavošević, Fabijan, Proynov, Emil I., Rask, Alan E., Richard, Ryan M., Rob, Fazle, Scheele, Tarek, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Stein, Christopher J., Tao, Zhen, Tornai, Gábor J., Tsuchimochi, Takashi, Veccham, Srimukh Prasad, Wenzel, Jan, Witte, Jon, Yeganeh, Sina, Zech, Alexander, Zhang, Xing, Zhang, Yu, Coriani, Sonia, DePrince, A. Eugene, Dreuw, Andreas, Furlani, Thomas R., Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Lambrecht, Daniel S., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Shao, Yihan, Slipchenko, Lyudmila V., Steele, Ryan P., Thom, Alex J. W., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Zimmerman, Paul M., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.
Published in The Journal of chemical physics (28.08.2021)
Published in The Journal of chemical physics (28.08.2021)
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borštnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matt, VandeVondele, Joost, Krack, Matthias, Hutter, Jürg
Published in The Journal of chemical physics (21.05.2020)
Published in The Journal of chemical physics (21.05.2020)
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WIEN2k: An APW+lo program for calculating the properties of solids
Blaha, Peter, Schwarz, Karlheinz, Tran, Fabien, Laskowski, Robert, Madsen, Georg K. H., Marks, Laurence D.
Published in The Journal of chemical physics (21.02.2020)
Published in The Journal of chemical physics (21.02.2020)
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