QSym 2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure

Autor: Huynh, Bang C., Wibowo-Teale, Meilani, Teale, Andrew Michael

Publikováno v: Huynh, Bang C. Wibowo-Teale, Meilani Teale, Andrew Michael . QSym 2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Jo
Jo

Externí odkaz: http://hdl.handle.net/10852/110296

Semiempirical Methods for Molecular Systems in Strong Magnetic Fields

Autor: Cheng, Chi Y., Teale, Andrew Michael

Publikováno v: Cheng, Chi Y. Teale, Andrew Michael . Semiempirical Methods for Molecular Systems in Strong Magnetic Fields. Jo
Jo

Externí odkaz: http://hdl.handle.net/10852/109682

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method

Autor: Wibowo, Meilani, Huynh, Bang C., Cheng, Chi Y., Irons, Tom JP, Teale, Andrew Michael

Publikováno v: Wibowo, Meilani Huynh, Bang C. Cheng, Chi Y. Irons, Tom JP Teale, Andrew Michael . Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method. Molecular Physics. 2022
Molecular Physics

Externí odkaz: http://hdl.handle.net/10852/101680

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Autor: Speake, Benjamin T., Irons, Tom JP, Wibowo, Meilani, Johnson, Andrew G, David, Grégoire, Teale, Andrew Michael

Publikováno v: Speake, Benjamin T. Irons, Tom JP Wibowo, Meilani Johnson, Andrew G David, Grégoire Teale, Andrew Michael . An Embedded Fragment Method for Molecules in Strong Magnetic Fields. Jo
Jo

Externí odkaz: http://hdl.handle.net/10852/101382

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

Autor: Teale, Andrew Michael, Helgaker, Trygve, Savin, Andreas, Adamo, Carlo, Aradi, Balint, Arbuznikov, Alexei V., Ayers, Paul W., Baerends, Evert Jan, Barone, Vincenzo, Calaminici, Patrizia, Cances, 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, Jaili, Geerlings, Paul, Gidopoulos, Nikitas I., 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-Francois, 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 Ingemar, Tozer, David J., Trickey, Samuel B., Ullrich, Carsten A., Vela, Alberto, Vignale, Giovanni, Wesolowski, Tomasz A., Xu, Xin, Yang, Weitao

Publikováno v: Teale, Andrew Michael Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Balint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia Cances, 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, Jaili Geerlings, Paul Gidopoulos, Nikitas I. 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-Francois 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 Ingemar Tozer, David J. Trickey, Samuel B. Ullrich, Carsten A. Vela, Alberto Vignale, Giovanni Wesolowski, Tomasz A. Xu, Xin Yang, Weitao . DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry, Chemical Physics - PCCP. 2022
Physical Chemistry, Chemical Physics - PCCP

Externí odkaz: http://hdl.handle.net/10852/101103