Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Livro
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Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum MechanicsLewars, Errol GCham: Springer International Publishing AG 2016Texto completo disponível |
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2 |
Material Type: Livro
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Molecular Interaction Fields: Applications in Drug Discovery and ADME PredictionCruciani, Gabriele ; Mannhold, Raimund ; Kubinyi, Hugo ; Folkers, GerdNewark: John Wiley & Sons, Incorporated 2005Texto completo disponível |
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3 |
Material Type: Artigo
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Implicit self-consistent electrolyte model in plane-wave density-functional theoryMathew, Kiran ; Kolluru, V. S. Chaitanya ; Mula, Srinidhi ; Steinmann, Stephan N. ; Hennig, Richard G.The Journal of chemical physics, 2019-12, Vol.151 (23), p.234101-234101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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4 |
Material Type: Artigo
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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systemsTancogne-Dejean, Nicolas ; Oliveira, Micael J. T. ; Andrade, Xavier ; Appel, Heiko ; Borca, Carlos H. ; Le Breton, Guillaume ; Buchholz, Florian ; Castro, Alberto ; Corni, Stefano ; Correa, Alfredo A. ; De Giovannini, Umberto ; Delgado, Alain ; Eich, Florian G. ; Flick, Johannes ; Gil, Gabriel ; Gomez, Adrián ; Helbig, Nicole ; Hübener, Hannes ; Jestädt, René ; Jornet-Somoza, Joaquim ; Larsen, Ask H. ; Lebedeva, Irina V. ; Lüders, Martin ; Marques, Miguel A. L. ; Ohlmann, Sebastian T. ; Pipolo, Silvio ; Rampp, Markus ; Rozzi, Carlo A. ; Strubbe, David A. ; Sato, Shunsuke A. ; Schäfer, Christian ; Theophilou, Iris ; Welden, Alicia ; Rubio, AngelThe Journal of chemical physics, 2020-03, Vol.152 (12), p.124119-124119 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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5 |
Material Type: Artigo
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OpenMolcas: From Source Code to InsightFdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ; Autschbach, Jochen ; Bao, Jie J ; Bokarev, Sergey I ; Bogdanov, Nikolay A ; Carlson, Rebecca K ; Chibotaru, Liviu F ; Creutzberg, Joel ; Dattani, Nike ; Delcey, Mickaël G ; Dong, Sijia S ; Dreuw, Andreas ; Freitag, Leon ; Frutos, Luis Manuel ; Gagliardi, Laura ; Gendron, Frédéric ; Giussani, Angelo ; González, Leticia ; Grell, Gilbert ; Guo, Meiyuan ; Hoyer, Chad E ; Johansson, Marcus ; Keller, Sebastian ; Knecht, Stefan ; Kovačević, Goran ; Källman, Erik ; Li Manni, Giovanni ; Lundberg, Marcus ; Ma, Yingjin ; Mai, Sebastian ; Malhado, João Pedro ; Malmqvist, Per Åke ; Marquetand, Philipp ; Mewes, Stefanie A ; Norell, Jesper ; Olivucci, Massimo ; Oppel, Markus ; Phung, Quan Manh ; Pierloot, Kristine ; Plasser, Felix ; Reiher, Markus ; Sand, Andrew M ; Schapiro, Igor ; Sharma, Prachi ; Stein, Christopher J ; Sørensen, Lasse Kragh ; Truhlar, Donald G ; Ugandi, Mihkel ; Ungur, Liviu ; Valentini, Alessio ; Vancoillie, Steven ; Veryazov, Valera ; Weser, Oskar ; Wesołowski, Tomasz A ; Widmark, Per-Olof ; Wouters, Sebastian ; Zech, Alexander ; Zobel, J. Patrick ; Lindh, RolandJournal of chemical theory and computation, 2019-11, Vol.15 (11), p.5925-5964 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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6 |
Material Type: Artigo
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Computer simulations of ionic liquids at electrochemical interfacesMERLET, Céline ; ROTENBERG, Benjamin ; MADDEN, Paul A ; SALANNE, MathieuPhysical chemistry chemical physics : PCCP, 2013-10, Vol.15 (38), p.15781-15792 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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7 |
Material Type: Artigo
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Raman spectra of titanium dioxide (anatase, rutile) with identified oxygen isotopes (16, 17, 18)FRANK, Otakar ; ZUKALOVA, Marketa ; LASKOVA, Barbora ; KÜRTI, Jenö ; KOLTAI, Janos ; KAVAN, LadislavPhysical chemistry chemical physics : PCCP, 2012-11, Vol.14 (42), p.14567-14572 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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8 |
Material Type: Artigo
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Molecular Simulation Studies of Protein Interactions with Zwitterionic Phosphorylcholine Self-Assembled Monolayers in the Presence of WaterHe, Yi ; Hower, Jason ; Chen, Shengfu ; Bernards, Matthew T ; Chang, Yung ; Jiang, ShaoyiLangmuir, 2008-09, Vol.24 (18), p.10358-10364 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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9 |
Material Type: Artigo
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Preparation of graphene oxide aerogel and its adsorption for Cu2+ ionsMi, Xue ; Huang, Guanbo ; Xie, Weisong ; Wang, Wei ; Liu, Yu ; Gao, JianpingCarbon (New York), 2012-11, Vol.50 (13), p.4856-4864 [Periódico revisado por pares]Kidlington: Elsevier LtdTexto completo disponível |
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10 |
Material Type: Artigo
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Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine LipidsJämbeck, Joakim P. M ; Lyubartsev, Alexander PThe journal of physical chemistry. B, 2012-03, Vol.116 (10), p.3164-3179 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |