Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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Free energy and entropy of a dipolar liquid by computer simulationsPalomar, Ricardo ; Sesé, GemmaThe Journal of chemical physics, 2018-02, Vol.148 (8), p.084504-084504 [Periódico revisado por pares]United StatesTexto completo disponível |
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2 |
Material Type: Artigo
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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 |
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3 |
Material Type: Artigo
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Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACSPáll, Szilárd ; Zhmurov, Artem ; Bauer, Paul ; Abraham, Mark ; Lundborg, Magnus ; Gray, Alan ; Hess, Berk ; Lindahl, ErikThe Journal of chemical physics, 2020-10, Vol.153 (13), p.134110-134110 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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4 |
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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5 |
Material Type: Artigo
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculationsKühne, 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, JürgThe Journal of chemical physics, 2020-05, Vol.152 (19), p.194103-194103 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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6 |
Material Type: Artigo
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Variational and diffusion quantum Monte Carlo calculations with the CASINO codeNeeds, R. J. ; Towler, M. D. ; Drummond, N. D. ; López Ríos, P. ; Trail, J. R.The Journal of chemical physics, 2020-04, Vol.152 (15), p.154106-154106 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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7 |
Material Type: Artigo
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Rotationally resolved ${\tilde{B}} \leftarrow {\tilde{X}}$B̃←X̃ electronic spectra of the isopropoxy radical: A comparative studyLiu, Jinjun ; Melnik, Dmitry ; Miller, Terry A.The Journal of chemical physics, 2013-09, Vol.139 (9) [Periódico revisado por pares]Texto completo disponível |
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8 |
Material Type: Artigo
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Polyelectrolyte adsorption on charged particles: Ionic concentration and particle size effects—A Monte Carlo approachChodanowski, Pierre ; Stoll, SergeThe Journal of chemical physics, 2001-09, Vol.115 (10), p.4951-4960 [Periódico revisado por pares]Texto completo disponível |
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9 |
Material Type: Artigo
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Perspective: Dissipative particle dynamicsEspañol, Pep ; Warren, Patrick B.The Journal of chemical physics, 2017-04, Vol.146 (15), p.150901-150901 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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10 |
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 |