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Material Type: Artigo
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Highly efficient energy excitation transfer in light-harvesting complexes: The fundamental role of noise-assisted transportCaruso, F ; Chin, A W ; Datta, A ; Huelga, S F ; Plenio, M BThe Journal of chemical physics, 2009-09, Vol.131 (10), p.105106-105106-15 [Periódico revisado por pares]The American Physical SocietyTexto completo disponível |
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Material Type: Artigo
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Perspective: Machine learning potentials for atomistic simulationsBehler, JörgThe Journal of chemical physics, 2016-11, Vol.145 (17), p.170901-170901 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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3 |
Material Type: Artigo
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Extending the accuracy of the SNAP interatomic potential formWood, Mitchell A. ; Thompson, Aidan P.The Journal of chemical physics, 2018-06, Vol.148 (24), p.241721-241721 [Periódico revisado por pares]United States: American Institute of Physics (AIP)Texto completo disponível |
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4 |
Material Type: Artigo
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Recent developments in the general atomic and molecular electronic structure systemBarca, Giuseppe M. J. ; Bertoni, Colleen ; Carrington, Laura ; Datta, Dipayan ; De Silva, Nuwan ; Deustua, J. Emiliano ; Fedorov, Dmitri G. ; Gour, Jeffrey R. ; Gunina, Anastasia O. ; Guidez, Emilie ; Harville, Taylor ; Irle, Stephan ; Ivanic, Joe ; Kowalski, Karol ; Leang, Sarom S. ; Li, Hui ; Li, Wei ; Lutz, Jesse J. ; Magoulas, Ilias ; Mato, Joani ; Mironov, Vladimir ; Nakata, Hiroya ; Pham, Buu Q. ; Piecuch, Piotr ; Poole, David ; Pruitt, Spencer R. ; Rendell, Alistair P. ; Roskop, Luke B. ; Ruedenberg, Klaus ; Sattasathuchana, Tosaporn ; Schmidt, Michael W. ; Shen, Jun ; Slipchenko, Lyudmila ; Sosonkina, Masha ; Sundriyal, Vaibhav ; Tiwari, Ananta ; Galvez Vallejo, Jorge L. ; Westheimer, Bryce ; Włoch, Marta ; Xu, Peng ; Zahariev, Federico ; Gordon, Mark S.The Journal of chemical physics, 2020-04, Vol.152 (15), p.154102-154102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulationsBalasubramani, Sree Ganesh ; Chen, Guo P. ; Coriani, Sonia ; Diedenhofen, Michael ; Frank, Marius S. ; Franzke, Yannick J. ; Furche, Filipp ; Grotjahn, Robin ; Harding, Michael E. ; Hättig, Christof ; Hellweg, Arnim ; Helmich-Paris, Benjamin ; Holzer, Christof ; Huniar, Uwe ; Kaupp, Martin ; Marefat Khah, Alireza ; Karbalaei Khani, Sarah ; Müller, Thomas ; Mack, Fabian ; Nguyen, Brian D. ; Parker, Shane M. ; Perlt, Eva ; Rappoport, Dmitrij ; Reiter, Kevin ; Roy, Saswata ; Rückert, Matthias ; Schmitz, Gunnar ; Sierka, Marek ; Tapavicza, Enrico ; Tew, David P. ; van Wüllen, Christoph ; Voora, Vamsee K. ; Weigend, Florian ; Wodyński, Artur ; Yu, Jason M.The Journal of chemical physics, 2020-05, Vol.152 (18), p.184107-184107 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challengesBaiardi, Alberto ; Reiher, MarkusThe Journal of chemical physics, 2020-01, Vol.152 (4), p.040903-040903 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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7 |
Material Type: Artigo
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Enhanced sampling in molecular dynamicsYang, Yi Isaac ; Shao, Qiang ; Zhang, Jun ; Yang, Lijiang ; Gao, Yi QinThe Journal of chemical physics, 2019-08, Vol.151 (7), p.070902-070902 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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8 |
Material Type: Artigo
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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 |
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9 |
Material Type: Artigo
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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 |
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Material Type: Artigo
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NWChem: Past, present, and futureAprà, E. ; Bylaska, E. J. ; de Jong, W. A. ; Govind, N. ; Straatsma, T. P. ; Valiev, M. ; van Dam, H. J. J. ; Alexeev, Y. ; Anchell, J. ; Aquino, F. W. ; Autschbach, J. ; Bauman, N. P. ; Becca, J. C. ; Bernholdt, D. E. ; Bhaskaran-Nair, K. ; Bogatko, S. ; Borowski, P. ; Boschen, J. ; Brabec, J. ; Bruner, A. ; Chen, Y. ; Chuev, G. N. ; Cramer, C. J. ; Daily, J. ; Deegan, M. J. O. ; Dunning, T. H. ; Dupuis, M. ; Dyall, K. G. ; Fann, G. I. ; Fischer, S. A. ; Fonari, A. ; Früchtl, H. ; Gagliardi, L. ; Garza, J. ; Ghosh, S. ; Götz, A. W. ; Hammond, J. ; Helms, V. ; Hermes, E. D. ; Hirao, K. ; Hirata, S. ; Jacquelin, M. ; Jensen, L. ; Johnson, B. G. ; Jónsson, H. ; Klemm, M. ; Kobayashi, R. ; Krishnamoorthy, S. ; Krishnan, M. ; Lin, Z. ; Lins, R. D. ; Littlefield, R. J. ; Logsdail, A. J. ; Lopata, K. ; Marenich, A. V. ; Martin del Campo, J. ; Mejia-Rodriguez, D. ; Moore, J. E. ; Mullin, J. M. ; Nakajima, T. ; Nascimento, D. R. ; Nichols, P. J. ; Nieplocha, J. ; Otero-de-la-Roza, A. ; Palmer, B. ; Pirojsirikul, T. ; Peng, B. ; Peverati, R. ; Pittner, J. ; Pollack, L. ; Sadayappan, P. ; Schatz, G. C. ; Shelton, W. A. ; Silverstein, D. W. ; Smith, D. M. A. ; Soares, T. A. ; Song, D. ; Swart, M. ; Taylor, H. L. ; Thomas, G. S. ; Tipparaju, V. ; Truhlar, D. G. ; Tsemekhman, K. ; Van Voorhis, T. ; Vázquez-Mayagoitia, Á. ; Verma, P. ; Villa, O. ; Vishnu, A. ; Vogiatzis, K. D. ; Wang, D. ; Weare, J. H. ; Williamson, M. J. ; Windus, T. L. ; Woliński, K. ; Wu, Q. ; Yang, C. ; Yu, Q. ; Zacharias, M. ; Zhang, Z. ; Zhao, Y.The Journal of chemical physics, 2020-05, Vol.152 (18), p.184102-184102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |