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The last 5 uploaded publications
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.
Article381 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.
Preprint381 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.
Preprint381 days agoA Porous Crystalline Nitrone‐Linked Covalent Organic Framework**
Daria Kurandina, Banruo Huang, Wentao Xu, Nikita Hanikel, Andrea Darù, Gautam D. Stroscio, Kaiyu Wang, Laura Gagliardi, Dean Toste, Omar M Yaghi (2023). A Porous Crystalline Nitrone‐Linked Covalent Organic Framework**. , 135(36), DOI: https://doi.org/10.1002/ange.202307674.
Article138 days agoPinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure
Ha L. Nguyen, Andrea Darù, Saumil Chheda, Ali H. Alawadhi, Silvio Neumann, Lifen Wang, Xuedong Bai, Majed O. Alawad, Christian Borgs, Jennifer Chayes, Joachim Sauer, Laura Gagliardi, Omar M Yaghi (2025). Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure. , 11(5), DOI: https://doi.org/10.1021/acscentsci.4c01878.
Article138 days ago