Scalable molecular dynamics on CPU and GPU architectures with NAMD
Phillips, James C, Hardy, David J, Maia, Julio D C, Stone, John E, Ribeiro, João V, Bernardi, Rafael C, Buch, Ronak, Fiorin, Giacomo, Hénin, Jérôme, Jiang, Wei, McGreevy, Ryan, Melo, Marcelo C R, Radak, Brian K, Skeel, Robert D, Singharoy, Abhishek, Wang, Yi, Roux, Benoît, Aksimentiev, Aleksei, Luthey-Schulten, Zaida, Kalé, Laxmikant V, Schulten, Klaus, Chipot, Christophe, Tajkhorshid, Emad
Published in The Journal of chemical physics (28.07.2020)
Published in The Journal of chemical physics (28.07.2020)
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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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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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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, Yu, Jason M.
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, 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., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W.-z., Frauenheim, T.
Published in The Journal of chemical physics (31.03.2020)
Published in The Journal of chemical physics (31.03.2020)
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Psi4 1.4: Open-source software for high-throughput quantum chemistry
Smith, Daniel G A, Burns, Lori A, Simmonett, Andrew C, Parrish, Robert M, Schieber, Matthew C, Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M, Lehtola, Susi, Misiewicz, Jonathon P, Scheurer, Maximilian, Shaw, Robert A, Schriber, Jeffrey B, Xie, Yi, Glick, Zachary L, Sirianni, Dominic A, O'Brien, Joseph Senan, Waldrop, Jonathan M, Kumar, Ashutosh, Hohenstein, Edward G, Pritchard, Benjamin P, Brooks, Bernard R, Schaefer, 3rd, Henry F, Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, 3rd, A Eugene, Bozkaya, Uğur, King, Rollin A, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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A generally applicable atomic-charge dependent London dispersion correction
Caldeweyher, Eike, Ehlert, Sebastian, Hansen, Andreas, Neugebauer, Hagen, Spicher, Sebastian, Bannwarth, Christoph, Grimme, Stefan
Published in The Journal of chemical physics (21.04.2019)
Published in The Journal of chemical physics (21.04.2019)
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TRAVIS—A free analyzer for trajectories from molecular simulation
Brehm, M., Thomas, M., Gehrke, S., Kirchner, B.
Published in The Journal of chemical physics (30.04.2020)
Published in The Journal of chemical physics (30.04.2020)
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Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
Páll, Szilárd, Zhmurov, Artem, Bauer, Paul, Abraham, Mark, Lundborg, Magnus, Gray, Alan, Hess, Berk, Lindahl, Erik
Published in The Journal of chemical physics (07.10.2020)
Published in The Journal of chemical physics (07.10.2020)
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The MRCC program system: Accurate quantum chemistry from water to proteins
Kállay, Mihály, Nagy, Péter R, Mester, Dávid, Rolik, Zoltán, Samu, Gyula, Csontos, József, Csóka, József, Szabó, P Bernát, Gyevi-Nagy, László, Hégely, Bence, Ladjánszki, István, Szegedy, Lóránt, Ladóczki, Bence, Petrov, Klára, Farkas, Máté, Mezei, Pál D, Ganyecz, Ádám
Published in The Journal of chemical physics (21.02.2020)
Published in The Journal of chemical physics (21.02.2020)
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Lefebvre, Corentin, Rubez, Gaëtan, Khartabil, Hassan, Boisson, Jean-Charles, Contreras-García, Julia, Hénon, Eric
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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Machine learning for interatomic potential models
Mueller, Tim, Hernandez, Alberto, Wang, Chuhong
Published in The Journal of chemical physics (07.02.2020)
Published in The Journal of chemical physics (07.02.2020)
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