Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting

by Bistafa, Carlos, Surblys, Donatas, Kusudo, Hiroki, Yamaguchi, Yasutaka
Published in The Journal of chemical physics

The ORCA quantum chemistry program package

by Neese, Frank, Wennmohs, Frank, Becker, Ute, Riplinger, Christoph
Published in The Journal of chemical physics

Alchemical and structural distribution based representation for universal quantum machine learning

by Faber, Felix A., Christensen, Anders S., Huang, Bing, von Lilienfeld, O. Anatole
Published in The Journal of chemical physics

WIEN2k: An APW+lo program for calculating the properties of solids

by Blaha, Peter, Schwarz, Karlheinz, Tran, Fabien, Laskowski, Robert, Madsen, Georg K. H., Marks, Laurence D.
Published in The Journal of chemical physics

FCHL revisited: Faster and more accurate quantum machine learning

by Christensen, Anders S., Bratholm, Lars A., Faber, Felix A., Anatole von Lilienfeld, O.
Published in The Journal of chemical physics

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

by 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

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

by 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

TRAVIS—A free analyzer for trajectories from molecular simulation

by Brehm, M., Thomas, M., Gehrke, S., Kirchner, B.
Published in The Journal of chemical physics

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

by Páll, Szilárd, Zhmurov, Artem, Bauer, Paul, Abraham, Mark, Lundborg, Magnus, Gray, Alan, Hess, Berk, Lindahl, Erik
Published in The Journal of chemical physics

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

by Tancogne-Dejean, Nicolas, Oliveira, Micael J. T., Andrade, Xavier, Appel, Heiko, Borca, Carlos H., Le Breton, Guillaume, Buchholz, Florian, Castro, Alberto, Corni, Stefano, Correa, Alfredo A., De Giovannini, Umberto, Delgado, Alain, Eich, Florian G., Flick, Johannes, Gil, Gabriel, Gomez, Adrián, Helbig, Nicole, Hübener, Hannes, Jestädt, René, Jornet-Somoza, Joaquim, Larsen, Ask H., Lebedeva, Irina V., Lüders, Martin, Marques, Miguel A. L., Ohlmann, Sebastian T., Pipolo, Silvio, Rampp, Markus, Rozzi, Carlo A., Strubbe, David A., Sato, Shunsuke A., Schäfer, Christian, Theophilou, Iris, Welden, Alicia, Rubio, Angel
Published in The Journal of chemical physics

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

by 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

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

by 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

Operators in quantum machine learning: Response properties in chemical space

by Christensen, Anders S., Faber, Felix A., von Lilienfeld, O. Anatole
Published in The Journal of chemical physics

Modern quantum chemistry with [Open]Molcas

by Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicolas, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcus, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Markus, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Luis, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera
Published in The Journal of chemical physics

A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity

by Sidler, Dominik, Ruggenthaler, Michael, Schäfer, Christian, Ronca, Enrico, Rubio, Angel
Published in The Journal of chemical physics

Targeted free energy estimation via learned mappings

by Wirnsberger, Peter, Ballard, Andrew J., Papamakarios, George, Abercrombie, Stuart, Racanière, Sébastien, Pritzel, Alexander, Jimenez Rezende, Danilo, Blundell, Charles
Published in The Journal of chemical physics

Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo

by Ghanem, Khaldoon, Lozovoi, Alexander Y., Alavi, Ali
Published in The Journal of chemical physics

Deposition of Ca on the 2H–NbSe2 surface: Competing processes

by Starnberg, H. I.
Published in The Journal of chemical physics

ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals

by Green, James D., Hele, Timothy J. H.
Published in The Journal of chemical physics

A deep potential model with long-range electrostatic interactions

by Zhang, Linfeng, Wang, Han, Muniz, Maria Carolina, Panagiotopoulos, Athanassios Z., Car, Roberto, E, Weinan
Published in The Journal of chemical physics