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 TitleAuthors / EditorsDate
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What governs nitrogen configuration in substituted aminophosphines? Wodrich, Matthew D.; Vargas, Alfredo; Morgantini, Pierre-Yves; Merino, Gabriel; Corminboeuf, Anne-Clémence 2009
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Theoretical Study of Neutral and Cationic Complexes Involving Phenol Tran, Fabien; Wesolowski, Tomasz Adam 2005
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Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina De Vito, David Antonio; Gilardoni, François; Kiwi-Minsker, Lioubov; Morgantini, Pierre-Yves; ... Weber, Jacques 1999
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The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites Corminboeuf, Anne-Clémence; Tran, Fabien; Weber, Jacques 2006
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The merits of the frozen-density embedding scheme to model solvatochromic shifts Neugebauer, Johannes; Louwerse, Manuel J.; Baerends, Evert J.; Wesolowski, Tomasz Adam 2005
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Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity Oulevey, Patric; Luber, Sandra; Varnholt, Birte; Buergi, Thomas 2016
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Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density Wesolowski, Tomasz Adam; Vulliermet, Nathalie; Weber, Jacques 1998
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Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments Wesolowski, Tomasz Adam 2004
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Progresses towards the advanced computational chemistry of increasingly complex systems Weber, Jacques 2000
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Orbital-free embedding applied to the calculation of induced dipole moments in CO2.. X( X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes Jacob, Christoph R.; Wesolowski, Tomasz Adam; Visscher, Lucas 2005
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One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase Dulak, Marcin; Kevorkyants, Ruslan; Tran, Fabien; Wesolowski, Tomasz Adam 2005
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One-dimensional Si-in-Si(001) template for single-atom wire growth Owen, James; Bianco, François; Köster, S.; Mazur, Daniel; ... Renner, Christoph 2010
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On the electron leak problem in orbital-free embedding calculations Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory Grigorov, Martin; Weber, Jacques; Vulliermet, Nathalie; Chermette, Henry; Tronchet, Jean Marcel Julien 1998
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Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153 Shedge, Sapana; Zhou, Xiuwen; Wesolowski, Tomasz Adam 2014
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Molecular integrals by numerical quadrature. I. Radial integration Lindh, Roland; Malmqvist, Per-Åke; Gagliardi, Laura 2001
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Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective Lawson Daku, Latevi Max 2013
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Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule Hauser, Andreas; Enachescu, Cristian; Lawson Daku, Latevi Max; Vargas, Alfredo; Amstutz, Nahid 2006
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Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation Tran, Fabien; Wesolowski, Tomasz Adam 2002
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Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory Kevorkyants, Ruslan; Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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