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1 |
Material Type: Artigo
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theoryGarniron, Yann ; Scemama, Anthony ; Loos, Pierre-François ; Caffarel, MichelThe Journal of chemical physics, 2017-07, Vol.147 (3), p.034101-034101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scatteringMartinek, Tomas ; Duboué-Dijon, Elise ; Timr, Štěpán ; Mason, Philip E. ; Baxová, Katarina ; Fischer, Henry E. ; Schmidt, Burkhard ; Pluhařová, Eva ; Jungwirth, PavelThe Journal of chemical physics, 2018-06, Vol.148 (22), p.222813-222813 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
3 |
Material Type: Artigo
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QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem IIShoji, Mitsuo ; Isobe, Hiroshi ; Yamaguchi, KizashiChemical physics letters, 2015-09, Vol.636, p.172-179 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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A fingerprint based metric for measuring similarities of crystalline structuresZhu, Li ; Amsler, Maximilian ; Fuhrer, Tobias ; Schaefer, Bastian ; Faraji, Somayeh ; Rostami, Samare ; Ghasemi, S. Alireza ; Sadeghi, Ali ; Grauzinyte, Migle ; Wolverton, Chris ; Goedecker, StefanThe Journal of chemical physics, 2016-01, Vol.144 (3), p.034203-034203 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Hybrid theoretical models for molecular nanoplasmonicsCoccia, E. ; Fregoni, J. ; Guido, C. A. ; Marsili, M. ; Pipolo, S. ; Corni, S.The Journal of chemical physics, 2020-11, Vol.153 (20), p.200901 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
6 |
Material Type: Artigo
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Blind test of density-functional-based methods on intermolecular interaction energiesTaylor, DeCarlos E. ; Ángyán, János G. ; Galli, Giulia ; Zhang, Cui ; Gygi, Francois ; Hirao, Kimihiko ; Song, Jong Won ; Rahul, Kar ; Anatole von Lilienfeld, O. ; Podeszwa, Rafał ; Bulik, Ireneusz W. ; Henderson, Thomas M. ; Scuseria, Gustavo E. ; Toulouse, Julien ; Peverati, Roberto ; Truhlar, Donald G. ; Szalewicz, KrzysztofThe Journal of chemical physics, 2016-09, Vol.145 (12), p.124105 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
7 |
Material Type: Artigo
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Spin crossover in Fe(phen)2(NCS)2 complexes on metallic surfacesGruber, Manuel ; Miyamachi, Toshio ; Davesne, Vincent ; Bowen, Martin ; Boukari, Samy ; Wulfhekel, Wulf ; Alouani, Mebarek ; Beaurepaire, EricThe Journal of chemical physics, 2017-03, Vol.146 (9) [Periódico revisado por pares]Texto completo disponível |
8 |
Material Type: Artigo
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Communication: Determination of the bond dissociation energy ( D 0 ) of the water dimer, (H 2 O) 2 , by velocity map imagingRocher-Casterline, Blithe E. ; Ch'ng, Lee C. ; Mollner, Andrew K. ; Reisler, HannaThe Journal of chemical physics, 2011-06, Vol.134 (21), p.211101-211101-4 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
9 |
Material Type: Artigo
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The effect of shape, polydispersity, charge, and fraction of crystallite bundles on the cholesteric pitch of cellulose nanocrystal suspensionsSewring, Tor ; Dijkstra, Marjolein2023-11Texto completo disponível |
10 |
Material Type: Artigo
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In search of a precursor for crystal nucleation of hard and charged colloidsde Jager, Marjolein ; Smallenburg, Frank ; Filion, Laura2023-10Texto completo disponível |