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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Éric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I. Gidopoulos, Peter M. W. Gill, Paola Gori‐Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, O. V. Gritsenko, Hans Jørgen Aa. Jensen, Erin R. Johnson, R. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, Neepa T. Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik I. Tellgren, David J. Tozer, S. B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesołowski, Xin Xu, Weitao Yang (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), pp. 28700-28781, DOI: 10.1039/d2cp02827a.
Article407 days agoDFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Éric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, Daniel A. Crawford, Frank De Proft, John F. Dobson, Caludia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulous, Peter M. W. Gill, Paola Gori‐Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, O. V. Gritsenko, Hans Jørgen Aa. Jensen, Erin R. Johnson, R. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, Neepa T. Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Vicktor Staroverov, Jianwei Sun, Erik I. Tellgren, David J. Tozer, Sam Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesołowski, Xin Xu, Weitao Yang (2022). DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. , DOI: 10.26434/chemrxiv-2022-13j2v.
Preprint407 days agoDFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Éric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, Daniel A. Crawford, Frank De Proft, John F. Dobson, Caludia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulous, Peter M. W. Gill, Paola Gori‐Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, O. V. Gritsenko, Hans Jørgen Aa. Jensen, Erin R. Johnson, R. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, Neepa T. Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik I. Tellgren, David J. Tozer, Sam Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesołowski, Xin Xu, Weitao Yang (2022). DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. , DOI: 10.26434/chemrxiv-2022-13j2v-v2.
Preprint407 days agoSurface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine\nStructure Measurements and ab Initio Calculations
Deborah A Aruguete, Matthew A. Marcus, Liang‐shi Li, Andrew Williamson, Sirine C. Fakra, François Gygi, Giulia Galli, Paul Alivisatos (2016). Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine\nStructure Measurements and ab Initio Calculations. , DOI: https://doi.org/10.1021/jp065986z.s001.
Article165 days agoRoadmap on semiconductor–cell biointerfaces
Bozhi Tian, Shuai Xu, John A. Rogers, Stefano Cestellos-Blanco, Peidong Yang, João L. Carvalho-de-Souza, Francisco Bezanilla, Jia Liu, Zhenan Bao, Martin Hjort, Yuhong Cao, Nicholas A. Melosh, Guglielmo Lanzani, Fabio Benfenati, Giulia Galli, François Gygi, Rylan Kautz, Alon A. Gorodetsky, Samuel S. Kim, Timothy K. Lu, Polina Anikeeva, Michal Cifra, Ondrej Krivosudský, Daniel Havelka, Yuanwen Jiang (2017). Roadmap on semiconductor–cell biointerfaces. , 15(3), DOI: https://doi.org/10.1088/1478-3975/aa9f34.
Article162 days ago