Self-interaction correction to density-functional approximations for many-electron systems

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Items 801–900 of 1,005

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3. Application of the self-interaction correction to transition-metal oxides
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    R. I. G. Uhrberg, Ross D. Bringans, Robert Z. Bachrach, John E. Northrup · 1986 · Physical Review Letters
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    Eduardo R. Hernandez, Michael J. Gillan · 1995 · Physical review. B, Condensed matter
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    Peter D. T. A. Elliott, Sharma Goldson, Chris Canahui, Neepa T. Maitra · 2011 · Chemical Physics
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    José Luiz A. Alves, Jörk Hebenstreit, Matthias Scheffler · 1991 · Physical review. B, Condensed matter
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    Christoph Friedrich, Stefan Blügel, Arno Schindlmayr · 2010 · Physical Review B
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    Peter J. Feibelman · 1987 · Physical review. B, Condensed matter
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    X. Lin, Jianchen Lu, Y. Shao, Yuyang Zhang, X. Wu, J. B. Pan, L. Gao, S. Y. Zhu, K. Qian, Y. F. Zhang et al. · 2017 · Nature Materials
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    Chong Der Hu, David C. Langreth · 1985 · Physica Scripta
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    N. E. Christensen · 1988 · Physical review. B, Condensed matter
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    Paul Tangney, Sandro Scandolo · 2002 · The Journal of Chemical Physics
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    Eunae Cho, Seungwu Han, Hyo‐Shin Ahn, Kwang‐Ryeol Lee, Seong Keun Kim, Cheol Seong Hwang · 2006 · Physical Review B
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    Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao · 2000 · The Journal of Chemical Physics
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    Álvaro Valdés, Jérémie Brillet, Michaël Grätzel, Hildur Gudmundsdóttir, Heine Anton Hansen, Hannes Jónsson, Peter Klüpfel, Geert–Jan Kroes, Florian Le Formal, Isabela Costinela Man et al. · 2011 · Physical Chemistry Chemical Physics
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    Nicholas D. M. Hine, Kilian Frensch, W. M. C. Foulkes, Michael W. Finnis · 2009 · Physical Review B
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    Nocona Sanders, Dylan J. Bayerl, Guangsha Shi, Kelsey Mengle, Emmanouil Kioupakis · 2017 · Nano Letters
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    Elio G. Moroni, W. Wolf, J. Häfner, R. Podloucky · 1999 · Physical review. B, Condensed matter
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    Qinfu Zhao, Marco Buongiorno Nardelli, Wenchang Lu, J. Bernholc · 2005 · Nano Letters
61. First-principles study of the stacking effect on the electronic properties of graphite(s)
    Jean‐Christophe Charlier, Xavier Gonze, J.-P. Michenaud · 1994 · Carbon
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    Beate Paulus · 2006 · Physics Reports
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    Mark R. Pederson, Richard A. Heaton, Chun Chia Lin · 1984 · The Journal of Chemical Physics
64. Local Chemical Reactivity of a Metal Alloy Surface
    Bjørk Hammer, Matthias Scheffler · 1995 · Physical Review Letters
65. Density functional theory in materials science
    Jörg Neugebauer, Tilmann Hickel · 2013 · Wiley Interdisciplinary Reviews Computational Molecular Science
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    Qi Zhang, Feng Hao, Jianbao Li, Yangying Zhou, Yaxuan Wei, Hong Lin · 2018 · Science and Technology of Advanced Materials
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    Xiaowei Shi, Liang Mao, Ping Yang, Huajun Zheng, Mamoru Fujitsuka, Junying Zhang, Tetsuro Majima · 2020 · Applied Catalysis B: Environmental
68. Surface Corrugation in the Dissociative Adsorption of H2 on Cu(100)
    J. A. White, David M. Bird, Mike C. Payne, Ivan Štich · 1994 · Physical Review Letters
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    Peter D. T. A. Elliott, Filipp Furche, Kieron Burke · 2008 · Reviews in computational chemistry
70. Quasiparticle calculation of the dielectric response of silicon and germanium
    Zachary H. Levine, Douglas C. Allan · 1991 · Physical review. B, Condensed matter
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    Marina Rucsandra Filip, Christopher E. Patrick, Feliciano Giustino · 2013 · Physical Review B
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    Jingbo Li, Su‐Huai Wei, Shu‐Shen Li, Jian‐Bai Xia · 2006 · Physical Review B
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    Jorge Serrano, Ángel Rubio, Eduardo R. Hernandez, Alfonso Muñoz, Andrés Mujica · 2000 · Physical review. B, Condensed matter
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    Stewart J. Clark, John Robertson · 2010 · Physical Review B
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    Tomohito Tanaka, Katsuyuki Matsunaga, Yuichi Ikuhara, Takahisa Yamamoto · 2003 · Physical review. B, Condensed matter
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    Matthias C. Schabel, José Luı́s Martins · 1992 · Physical review. B, Condensed matter
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    Soumya Jyoti Ray · 2015 · Sensors and Actuators B Chemical
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    Apostolos G. Marinopoulos, Lucia Reining, Ángel Rubio, Valério Olevano · 2004 · Physical Review B
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    V. L. Chevrier, Jeff R. Dahn · 2009 · Journal of The Electrochemical Society
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    Zhong-Yi Lu, Christopher Nicklaw, Daniel M. Fleetwood, Ronald D. Schrimpf, Sokrates T. Pantelides · 2002 · Physical Review Letters
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    Martti J. Puska, R. M. Nieminen · 1993 · Physical Review A
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    Hamid M. Ghaithan, Z.A. Alahmed, Saif M. H. Qaid, Mahmoud Hezam, Abdullah Saleh Aldwayyan · 2020 · ACS Omega
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    Raymond Blackwell, Fangzhou Zhao, Erin Brooks, Junmian Zhu, Ilya Piskun, Shenkai Wang, Aidan Delgado, Yea‐Lee Lee, Steven G. Louie, Felix Raoul Fischer · 2021 · Nature
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    Ivan Štich, Roberto Car, Michele Parrinello · 1991 · Physical review. B, Condensed matter
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    J. N. Andersen, D. Hennig, Edvin Lundgren, M. Methfessel, Ralf Nyholm, M. Scheffler · 1994 · Physical review. B, Condensed matter
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    Mel Levy, Hui Ou-Yang · 1988 · Physical Review A
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    Paolo Umari, Alfredo Pasquarello, Andrea Dal Corso · 2001 · Physical review. B, Condensed matter
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    Mojtaba Farmanbar, Geert Brocks · 2015 · Physical Review B
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    Martin Heiß, Sònia Conesa-Boj, Junfeng Ren, Hsiang-Han Tseng, Ádám Gali, Andreas Rudolph, Emanuele Uccelli, Francesca Peiró, Joan Ramon Morante, Dieter Schuh et al. · 2011 · Physical Review B
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    Niranjan Govind, Y.A. Wang, Antônio J. R. da Silva, Emily A. Carter · 1998 · Chemical Physics Letters
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    Jun Hu, Jason Alicea, Ruqian Wu, Marcel Franz · 2012 · Physical Review Letters
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    Tomoya Ono, Kikuji Hirose · 1999 · Physical Review Letters
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    Zhongheng Fu, Qianfan Zhang, Dominik Legut, Si Chen, Timothy Clark Germann, Turab Lookman, Shuo Du, Joseph S. Francisco, Ruifeng Zhang · 2016 · Physical review. B./Physical review. B
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    T. C. Leung, Che Ting Chan, Bruce N. Harmon · 1991 · Physical review. B, Condensed matter
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    Igor A. Abrikosov, Hans L. Skriver · 1993 · Physical review. B, Condensed matter
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    A. Arya, Emily A. Carter · 2003 · The Journal of Chemical Physics
98. Comparison of self-interaction-corrections for metal clusters
    C Legrand, E. Suraud, P.‐G. Reinhard · 2002 · Journal of Physics B Atomic Molecular and Optical Physics
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    Marios Zacharias, Feliciano Giustino · 2016 · Physical review. B./Physical review. B
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     Mauro Boero, Alfredo Pasquarello, Johannes Sarnthein, Roberto Car · 1997 · Physical Review Letters