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The Journal Of Chemical Physics
| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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Material Type: Article
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Improved initial guess for minimum energy path calculationsSmidstrup, Søren ; Pedersen, Andreas ; Stokbro, Kurt ; Jónsson, HannesThe Journal of chemical physics, 2014-06, Vol.140 (21), p.214106-214106 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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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 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactionsCipcigan, Flaviu ; Carrieri, Anna Paola ; Pyzer-Knapp, Edward O. ; Krishna, Ritesh ; Hsiao, Ya-Wen ; Winn, Martyn ; Ryadnov, Maxim G. ; Edge, Colin ; Martyna, Glenn ; Crain, JasonThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241744-241744 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
| 4 |
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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 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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Perspective on integrating machine learning into computational chemistry and materials scienceWestermayr, Julia ; Gastegger, Michael ; Schütt, Kristof T. ; Maurer, Reinhard J.The Journal of chemical physics, 2021-06, Vol.154 (23), p.230903-230903 [Peer Reviewed Journal]United StatesFull text available |
| 6 |
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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 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
| 7 |
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Understanding chemical and physical mechanisms in atomic layer depositionRichey, Nathaniel E. ; de Paula, Camila ; Bent, Stacey F.The Journal of chemical physics, 2020-01, Vol.152 (4), p.040902-040902 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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Alchemical and structural distribution based representation for universal quantum machine learningFaber, Felix A. ; Christensen, Anders S. ; Huang, Bing ; von Lilienfeld, O. AnatoleThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241717-241717 [Peer Reviewed Journal]United StatesFull text available |
| 9 |
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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 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
| 10 |
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Vibronic phenomena and exciton-vibrational interference in two-dimensional spectra of molecular aggregatesButkus, Vytautas ; Valkunas, Leonas ; Abramavicius, DariusThe Journal of chemical physics, 2014-01, Vol.140 (3), p.034306-034306 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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