N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization von Ricardi, Niccolò, González-Espinoza, Cristina E., Wesołowski, Tomasz Adam

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Nonadditive kinetic potentials from inverted Kohn–Sham problem von Banafsheh, Mojdeh, Adam Wesolowski, Tomasz

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Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins von Ricardi, Niccolò, González-Espinoza, Cristina E., Adam, Suliman, Church, Jonathan R., Schapiro, Igor, Wesołowski, Tomasz Adam

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Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation? von Wesolowski, Tomasz Adam

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PUBLISHER'S NOTE: Nonadditive kinetic potentials from inverted Kohn–Sham problem von Banafsheh, Mojdeh, Wesolowski, Tomasz Adam

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science von Teale, Andrew M, Helgaker, Trygve, Savin, Andreas, Adamo, Carlo, Aradi, Bálint, Arbuznikov, Alexei V, Ayers, Paul W, Baerends, Evert Jan, Barone, Vincenzo, Calaminici, Patrizia, Cancès, Eric, Carter, Emily A, Chattaraj, Pratim Kumar, Chermette, Henry, Ciofini, Ilaria, Crawford, T. Daniel, De Proft, Frank, Dobson, John F, Draxl, Claudia, Frauenheim, Thomas, Fromager, Emmanuel, Fuentealba, Patricio, Gagliardi, Laura, Galli, Giulia, Gao, Jiali, Geerlings, Paul, Gidopoulos, Nikitas, Gill, Peter M. W, Gori-Giorgi, Paola, Görling, Andreas, Gould, Tim, Grimme, Stefan, Gritsenko, Oleg, Jensen, Hans Jørgen Aagaard, Johnson, Erin R, Jones, Robert O, Kaupp, Martin, Köster, Andreas M, Kronik, Leeor, Krylov, Anna I, Kvaal, Simen, Laestadius, Andre, Levy, Mel, Lewin, Mathieu, Liu, Shubin, Loos, Pierre-François, Maitra, Neepa T, Neese, Frank, Perdew, John P, Pernal, Katarzyna, Pernot, Pascal, Piecuch, Piotr, Rebolini, Elisa, Reining, Lucia, Romaniello, Pina, Ruzsinszky, Adrienn, Salahub, Dennis R, Scheffler, Matthias, Schwerdtfeger, Peter, Staroverov, Viktor N, Sun, Jianwei, Tellgren, Erik, Tozer, David J, Trickey, Samuel B, Ullrich, Carsten A, Vela, Alberto, Vignale, Giovanni, Wesolowski, Tomasz A, Xu, Xin, Yang, Weitao

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Embedding‐theory‐based simulations using experimental electron densities for the environment von Ricardi, Niccolò, Ernst, Michelle, Macchi, Piero, Wesolowski, Tomasz Adam

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Frozen density functional approach for ab initio calculations of solvated molecules von Wesolowski, Tomasz Adam, Warshel, Arieh

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Application of the DFT-based embedding scheme using an explicit functional of the kinetic energy to determine the spin density of Mg + embedded in Ne and Ar matrices von Wesołowski, Tomasz Adam

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Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds von Wesolowski, Tomasz Adam

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Mechanism of Nitrate Reduction by Desulfovibrio desulfuricans Nitrate Reductase-A Theoretical Investigation von Leopoldini, Monica, Russo, Nino, Toscano, Marirosa, Dulak, Marcin, Wesolowski, Tomasz Adam

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Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach von VAIDEHI, N, WESOLOWSKI, T. A, WARSHEL, A

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Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case von Wesolowski, Tomasz Adam, Chermette, Henry, Weber, Jacques

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Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules von Wesolowski, Tomasz Adam, Weber, Jacques

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Study of the physisorption of CO on the MgO(100) surface using the approach of Kohn-Sham equations with constrained electron density von Adam Wesołowski, Tomasz, Vulliermet, Nathalie, Weber, Jacques

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Kohn-Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties von Wesolowski, Tomasz Adam, Weber, Jacques

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Frontiers in Multiscale Modeling of Photoreceptor Proteins von Mroginski, Maria‐Andrea, Adam, Suliman, Amoyal, Gil S., Barnoy, Avishai, Bondar, Ana‐Nicoleta, Borin, Veniamin A., Church, Jonathan R., Domratcheva, Tatiana, Ensing, Bernd, Fanelli, Francesca, Ferré, Nicolas, Filiba, Ofer, Pedraza‐González, Laura, González, Ronald, González‐Espinoza, Cristina E., Kar, Rajiv K., Kemmler, Lukas, Kim, Seung Soo, Kongsted, Jacob, Krylov, Anna I., Lahav, Yigal, Lazaratos, Michalis, NasserEddin, Qays, Navizet, Isabelle, Nemukhin, Alexander, Olivucci, Massimo, Olsen, Jógvan Magnus Haugaard, Pérez de Alba Ortíz, Alberto, Pieri, Elisa, Rao, Aditya G., Rhee, Young Min, Ricardi, Niccolò, Sen, Saumik, Solov'yov, Ilia A., De Vico, Luca, Wesolowski, Tomasz A., Wiebeler, Christian, Yang, Xuchun, Schapiro, Igor

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

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Anion-π and Cation-π Interactions on the Same Surface von Fujisawa, Kaori, Beuchat, César, Humbert-Droz, Marie, Wilson, Adam, Wesolowski, Tomasz A., Mareda, Jiri, Sakai, Naomi, Matile, Stefan

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Anion-[pi] and Cation-[pi] Interactions on the Same Surface von Fujisawa, Kaori, Beuchat, César, Humbert-Droz, Marie, Wilson, Adam, Wesolowski, Tomasz A, Mareda, Jiri, Sakai, Naomi, Matile, Stefan

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