Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
1 |
Material Type: Artigo
|
![]() |
ABINIT: Overview and focus on selected capabilitiesRomero, 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, XavierThe Journal of chemical physics, 2020-03, Vol.152 (12), p.124102-124102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
2 |
Material Type: Artigo
|
![]() |
Temperature dependence of the electronic structure of semiconductors and insulatorsPoncé, S ; Gillet, Y ; Laflamme Janssen, J ; Marini, A ; Verstraete, M ; Gonze, XThe Journal of chemical physics, 2015-09, Vol.143 (10), p.102813-102813 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
3 |
Material Type: Artigo
|
![]() |
A walk through the approximations of ab initio multiple spawningMignolet, Benoit ; Curchod, Basile F. E.The Journal of chemical physics, 2018-04, Vol.148 (13), p.134110-134110 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
4 |
Material Type: Artigo
|
![]() |
The Molpro quantum chemistry packageWerner, 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, MaratThe Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
5 |
Material Type: Artigo
|
![]() |
SchNet – A deep learning architecture for molecules and materialsSchütt, K. T. ; Sauceda, H. E. ; Kindermans, P.-J. ; Tkatchenko, A. ; Müller, K.-R.The Journal of chemical physics, 2018-06, Vol.148 (24), p.241722-241722 [Periódico revisado por pares]United StatesTexto completo disponível |
6 |
Material Type: Artigo
|
![]() |
The ORCA quantum chemistry program packageNeese, Frank ; Wennmohs, Frank ; Becker, Ute ; Riplinger, ChristophThe Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
7 |
Material Type: Artigo
|
![]() |
Implicit self-consistent electrolyte model in plane-wave density-functional theoryMathew, 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 PhysicsTexto completo disponível |
8 |
Material Type: Artigo
|
![]() |
The DIRAC code for relativistic molecular calculationsSaue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim ; Fasshauer, Elke ; Fleig, Timo ; Halbert, Loïc ; Hedegård, Erik Donovan ; Helmich-Paris, Benjamin ; Iliaš, Miroslav ; Jacob, Christoph R. ; Knecht, Stefan ; Laerdahl, Jon K. ; Vidal, Marta L. ; Nayak, Malaya K. ; Olejniczak, Małgorzata ; Olsen, Jógvan Magnus Haugaard ; Pernpointner, Markus ; Senjean, Bruno ; Shee, Avijit ; Sunaga, Ayaki ; van Stralen, Joost N. P.The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
9 |
Material Type: Artigo
|
![]() |
Quantum ESPRESSO toward the exascaleGiannozzi, Paolo ; Baseggio, Oscar ; Bonfà, Pietro ; Brunato, Davide ; Car, Roberto ; Carnimeo, Ivan ; Cavazzoni, Carlo ; de Gironcoli, Stefano ; Delugas, Pietro ; Ferrari Ruffino, Fabrizio ; Ferretti, Andrea ; Marzari, Nicola ; Timrov, Iurii ; Urru, Andrea ; Baroni, StefanoThe Journal of chemical physics, 2020-04, Vol.152 (15), p.154105-154105 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
10 |
Material Type: Artigo
|
![]() |
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kineticsWehmeyer, Christoph ; Noé, FrankThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241703-241703 [Periódico revisado por pares]United StatesTexto completo disponível |