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ABINIT: Overview and focus on selected capabilities
ABINIT: Overview and focus on selected capabilities
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ABINIT: Overview and focus on selected capabilities

Romero, Aldo H. ; Allan, Douglas C. ; Amadon, Bernard ; Antonius, Gabriel ; Applencourt, Thomas ; Baguet, Lucas ; Bieder, Jordan ; Bottin, François ; Bouchet, Johann ; Bousquet, Eric ; Bruneval, Fabien ; Brunin, Guillaume ; Caliste, Damien ; Côté, Michel ; Denier, Jules ; Dreyer, Cyrus ; Ghosez, Philippe ; Giantomassi, Matteo ; Gillet, Yannick ; Gingras, Olivier ; Hamann, Donald R. ; Hautier, Geoffroy ; Jollet, François ; Jomard, Gérald ; Martin, Alexandre ; Miranda, Henrique P. C. ; Naccarato, Francesco ; Petretto, Guido ; Pike, Nicholas A. ; Planes, Valentin ; Prokhorenko, Sergei ; Rangel, Tonatiuh ; Ricci, Fabio ; Rignanese, Gian-Marco ; Royo, Miquel ; Stengel, Massimiliano ; Torrent, Marc ; van Setten, Michiel J. ; Van Troeye, Benoit ; Verstraete, Matthieu J. ; Wiktor, Julia ; Zwanziger, Josef W. ; Gonze, Xavier

The Journal of chemical physics, 2020-03, Vol.152 (12), p.124102-124102 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Andrade, Xavier ; Strubbe, David ; De Giovannini, Umberto ; Larsen, Ask Hjorth ; Oliveira, Micael J. T ; Alberdi-Rodriguez, Joseba ; Varas, Alejandro ; Theophilou, Iris ; Helbig, Nicole ; Verstraete, Matthieu J ; Stella, Lorenzo ; Nogueira, Fernando ; Aspuru-Guzik, Alán ; Castro, Alberto ; Marques, Miguel A. L ; Rubio, Angel

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31371-31396 [Periódico revisado por pares]

England: Royal Society of Chemistry

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3
Temperature dependence of the electronic structure of semiconductors and insulators
Temperature dependence of the electronic structure of semiconductors and insulators
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Temperature dependence of the electronic structure of semiconductors and insulators

Poncé, S ; Gillet, Y ; Laflamme Janssen, J ; Marini, A ; Verstraete, M ; Gonze, X

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102813-102813 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Nanoscale Bubble Domains and Topological Transitions in Ultrathin Ferroelectric Films
Nanoscale Bubble Domains and Topological Transitions in Ultrathin Ferroelectric Films
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Nanoscale Bubble Domains and Topological Transitions in Ultrathin Ferroelectric Films

Zhang, Qi ; Xie, Lin ; Liu, Guangqing ; Prokhorenko, Sergei ; Nahas, Yousra ; Pan, Xiaoqing ; Bellaiche, Laurent ; Gruverman, Alexei ; Valanoor, Nagarajan

Advanced materials (Weinheim), 2017-12, Vol.29 (46), p.n/a [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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5
The Molpro quantum chemistry package
The Molpro quantum chemistry package
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The Molpro quantum chemistry package

Werner, Hans-Joachim ; Knowles, Peter J. ; Manby, Frederick R. ; Black, Joshua A. ; Doll, Klaus ; Heßelmann, Andreas ; Kats, Daniel ; Köhn, Andreas ; Korona, Tatiana ; Kreplin, David A. ; Ma, Qianli ; Miller, Thomas F. ; Mitrushchenkov, Alexander ; Peterson, Kirk A. ; Polyak, Iakov ; Rauhut, Guntram ; Sibaev, Marat

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Implicit self-consistent electrolyte model in plane-wave density-functional theory
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Implicit self-consistent electrolyte model in plane-wave density-functional theory

Mathew, Kiran ; Kolluru, V. S. Chaitanya ; Mula, Srinidhi ; Steinmann, Stephan N. ; Hennig, Richard G.

The Journal of chemical physics, 2019-12, Vol.151 (23), p.234101-234101 [Periódico revisado por pares]

United States: American Institute of Physics

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7
How Reproducible are Surface Areas Calculated from the BET Equation?
How Reproducible are Surface Areas Calculated from the BET Equation?
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How Reproducible are Surface Areas Calculated from the BET Equation?

Osterrieth, Johannes W. M. ; Rampersad, James ; Madden, David ; Rampal, Nakul ; Skoric, Luka ; Connolly, Bethany ; Allendorf, Mark D. ; Stavila, Vitalie ; Snider, Jonathan L. ; Ameloot, Rob ; Marreiros, João ; Ania, Conchi ; Vilarrasa‐Garcia, Enrique ; Santos, Bianca F. ; Bu, Xian‐He ; Chang, Ze ; Bunzen, Hana ; Champness, Neil R. ; Griffin, Sarah L. ; Lin, Rui‐Biao ; Coasne, Benoit ; Cohen, Seth ; Moreton, Jessica C. ; Colón, Yamil J. ; Clowes, Rob ; Coudert, François‐Xavier ; Cui, Yong ; Hou, Bang ; D'Alessandro, Deanna M. ; Doheny, Patrick W. ; Dincă, Mircea ; Doonan, Christian ; Huxley, Michael Thomas ; Evans, Jack D. ; Falcaro, Paolo ; Ricco, Raffaele ; Farha, Omar ; Idrees, Karam B. ; Islamoglu, Timur ; Feng, Pingyun ; Yang, Huajun ; Bara, Dominic ; Furukawa, Shuhei ; Sanchez, Eli ; Gascon, Jorge ; Telalović, Selvedin ; Ghosh, Sujit K. ; Mukherjee, Soumya ; Sadiq, Muhammed Munir ; Horcajada, Patricia ; Salcedo‐Abraira, Pablo ; Kaneko, Katsumi ; Kenvin, Jeff ; Keskin, Seda ; Kitagawa, Susumu ; Otake, Ken‐ichi ; Lively, Ryan P. ; DeWitt, Stephen J. A. ; Llewellyn, Phillip ; Lotsch, Bettina V. ; Emmerling, Sebastian T. ; Pütz, Alexander M. ; Martí‐Gastaldo, Carlos ; Padial, Natalia M. ; Linares, Noemi ; Maspoch, Daniel ; Moghadam, Peyman ; Oktavian, Rama ; Morris, Russel E. ; Wheatley, Paul S. ; Navarro, Jorge ; Petit, Camille ; Katsoulidis, Alexandros P. ; Schröder, Martin ; Han, Xue ; Yang, Sihai ; Sholl, David S. ; Thyagarajan, Raghuram ; Siderius, Daniel ; Snurr, Randall Q. ; Goncalves, Rebecca B. ; Telfer, Shane ; Lee, Seok J. ; Ting, Valeska P. ; Rowlandson, Jemma L. ; Iiyuka, Tomoya ; Veen, Monique A. ; Rega, Davide ; Van Speybroeck, Veronique ; Rogge, Sven M. J. ; Walton, Krista S. ; Bingel, Lukas W. ; Wuttke, Stefan ; Andreo, Jacopo ; Zhang, Bing ; Yavuz, Cafer T. ; Montoro, Carmen ; Zhou, Hongcai ; Kirchon, Angelo ; Fairen‐Jimenez, David

Advanced materials (Weinheim), 2022-07, Vol.34 (27), p.e2201502-n/a [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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8
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Kühne, Thomas D. ; Iannuzzi, Marcella ; Del Ben, Mauro ; Rybkin, Vladimir V. ; Seewald, Patrick ; Stein, Frederick ; Laino, Teodoro ; Khaliullin, Rustam Z. ; Schütt, Ole ; Schiffmann, Florian ; Golze, Dorothea ; Wilhelm, Jan ; Chulkov, Sergey ; Bani-Hashemian, Mohammad Hossein ; Weber, Valéry ; Borštnik, Urban ; Taillefumier, Mathieu ; Jakobovits, Alice Shoshana ; Lazzaro, Alfio ; Pabst, Hans ; Müller, Tiziano ; Schade, Robert ; Guidon, Manuel ; Andermatt, Samuel ; Holmberg, Nico ; Schenter, Gregory K. ; Hehn, Anna ; Bussy, Augustin ; Belleflamme, Fabian ; Tabacchi, Gloria ; Glöß, Andreas ; Lass, Michael ; Bethune, Iain ; Mundy, Christopher J. ; Plessl, Christian ; Watkins, Matt ; VandeVondele, Joost ; Krack, Matthias ; Hutter, Jürg

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194103-194103 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation
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Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

Lee, Joonho ; Huggins, William J ; Head-Gordon, Martin ; Whaley, K. Birgitta

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.311-324 [Periódico revisado por pares]

United States: American Chemical Society

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10
Deconvoluting the XPS spectra for nitrogen-doped chars: An analysis from first principles
Deconvoluting the XPS spectra for nitrogen-doped chars: An analysis from first principles
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Deconvoluting the XPS spectra for nitrogen-doped chars: An analysis from first principles

Ayiania, Michael ; Smith, Matthew ; Hensley, Alyssa J.R. ; Scudiero, Louis ; McEwen, Jean-Sabin ; Garcia-Perez, Manuel

Carbon (New York), 2020-06, Vol.162, p.528-544 [Periódico revisado por pares]

New York: Elsevier Ltd

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