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Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies Evans, Rhys; Hovan, Ladislav; Tribello, Gareth A; Cossins, Benjamin P; ... Gervasio, Francesco Luigi 2020
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On the correlation potential in Frozen-Density Embedding Theory Wesolowski, Tomasz Adam 2020
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Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold Zech, Alexander; Ricardi, Niccolo; Prager, Stefan; Dreuw, Andreas; Wesolowski, Tomasz Adam 2018
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Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order Prager, Stefan; Zech, Alexander; Wesolowski, Tomasz Adam; Dreuw, Andreas 2017
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SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco; Olsen, Jeppe; Gagliardi, Laura 2013
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Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co) Lawson Daku, Latevi Max; Aquilante, Francesco; Robinson, Timothy W.; Hauser, Andreas 2012
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The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment Fradelos, Georgios; Wesolowski, Tomasz Adam 2011
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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study Sauri, Vicenta; Serrano-Andrés, Luis; Moughal Shahi, Abdul Rehaman; Gagliardi, Laura; ... Pierloot, Kristine 2011
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Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies Fradelos, Georgios; Lutz, Jesse J.; Wesolowski, Tomasz Adam; Piecuch, Piotr; Włoch, Marta 2011
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What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate Huber, Stefan Matthias; Moughal Shahi, Abdul Rehaman; Aquilante, Francesco; Cramer, Christopher John; Gagliardi, Laura 2009
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Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2'-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex Vargas, Alfredo; Hauser, Andreas; Lawson Daku, Latevi Max 2009
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Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory Dulak, Marcin; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam 2007
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Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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Density-functional theory investigation of the geometric, energetic and optical properties of the cobalt(II)tris(2,2'-bipyridine) complex in the high-spin and in the Jahn-Teller active low-spin state Vargas, Alfredo; Zerara, Mohamed; Krausz, Elmars; Hauser, Andreas; Lawson Daku, Latevi Max 2006
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Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites Zbiri, Mohamed; Daul, Claude; Wesolowski, Tomasz Adam 2006
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Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage Gagliardi, Laura 2005