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Material Type: Article
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Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energeticsHagler, A. T.Journal of computer-aided molecular design, 2019-02, Vol.33 (2), p.205-264 [Peer Reviewed Journal]Cham: Springer International PublishingFull text available |
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Material Type: Article
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Perspective: Reaches of chemical physics in biologyGruebele, Martin ; Thirumalai, D.The Journal of chemical physics, 2013-09, Vol.139 (12), p.121701-121701 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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Material Type: Article
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding InteractionsWalker, Martin ; Harvey, Andrew J. A ; Sen, Ananya ; Dessent, Caroline E. HThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12590-12600 [Peer Reviewed Journal]Washington, DC: American Chemical SocietyFull text available |
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Material Type: Article
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Quantum Plasmonics: Nonlinear Effects in the Field Enhancement of a Plasmonic Nanoparticle DimerMarinica, D.C ; Kazansky, A.K ; Nordlander, P ; Aizpurua, J ; Borisov, A. GNano letters, 2012-03, Vol.12 (3), p.1333-1339 [Peer Reviewed Journal]Washington, DC: American Chemical SocietyFull text available |
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Material Type: Article
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Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gatingBai, Jie ; Daaoub, Abdalghani ; Sangtarash, Sara ; Li, Xiaohui ; Tang, Yongxiang ; Zou, Qi ; Sadeghi, Hatef ; Liu, Shuai ; Huang, Xiaojuan ; Tan, Zhibing ; Liu, Junyang ; Yang, Yang ; Shi, Jia ; Mészáros, Gábor ; Chen, Wenbo ; Lambert, Colin ; Hong, WenjingNature materials, 2019-04, Vol.18 (4), p.364-369 [Peer Reviewed Journal]England: Nature Publishing GroupFull text available |
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Material Type: Article
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An overlap fitted chain of spheres exchange methodIzsák, Róbert ; Neese, FrankThe Journal of chemical physics, 2011-10, Vol.135 (14), p.144105-144105-11 [Peer Reviewed Journal]United States: American Institute of PhysicsFull text available |
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Material Type: Article
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Graphene Spintronic Devices with Molecular NanomagnetsCandini, Andrea ; Klyatskaya, Svetlana ; Ruben, Mario ; Wernsdorfer, Wolfgang ; Affronte, MarcoNano letters, 2011-07, Vol.11 (7), p.2634-2639 [Peer Reviewed Journal]Washington, DC: American Chemical SocietyFull text available |
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Material Type: Article
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A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinolineZhao, Jinfeng ; Chen, Junsheng ; Cui, Yanling ; Wang, Jing ; Xia, Lixin ; Dai, Yumei ; Song, Peng ; Ma, FengcaiPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (2), p.1142-115 [Peer Reviewed Journal]EnglandFull text available |
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Material Type: Article
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Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivativesZhao, Jinfeng ; Chen, Junsheng ; Liu, Jianyong ; Hoffmann, Mark RPhysical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.11990-11999 [Peer Reviewed Journal]EnglandFull text available |
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Material Type: Article
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The fundamental role of quantized vibrations in coherent light harvesting by cryptophyte algaeKolli, Avinash ; O'Reilly, Edward J ; Scholes, Gregory D ; Olaya-Castro, AlexandraThe Journal of chemical physics, 2012-11, Vol.137 (17), p.174109-174109 [Peer Reviewed Journal]United StatesFull text available |