The challenge of d and F electrons

por Salahub, Dennis R, Zerner, Michael C
Publicado 1989

Theoretical Investigation of 6-Mercaptopurine Isomers’ Adsorption on the Au(001) Surface: Revealing the Fate of Different Isomers

por Ren, Hongjiang, Cao, Xinwei, Zhang, Yahuang, Chehelamirani, Morteza, Salahub, Dennis R.
Publicado 2019

Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon

por Naseri, Mosayeb, Jalilian, Jaafar, Salahub, Dennis R., Lourenço, Maicon Pierre, Rezaei, Ghasem
Publicado 2022

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

por Li, Hui, Ngo, Van, Da Silva, Mauricio Chagas, Salahub, Dennis R., Callahan, Karen, Roux, Benoît, Noskov, Sergei Yu.
Publicado 2015

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

por Ngo, Van, da Silva, Mauricio C., Kubillus, Maximilian, Li, Hui, Roux, Benoît, Elstner, Marcus, Cui, Qiang, Salahub, Dennis R., Noskov, Sergei Yu.
Publicado 2015

QM/MM Calculations with deMon2k

por Salahub, Dennis R., Noskov, Sergei Yu., Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M., Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien
Publicado 2015

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

por de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R., Köster, Andreas M.
Publicado 2019

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

por 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
Publicado 2022