Aquilante, Francesco

 
Title Year Hits Downloads
Homogeneity properties of the embedding potential in frozen-density embedding theory 2016 413 0
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order 2016 364 212
Orthogonality of embedded wave functions for different states in frozen-density embedding theory 2015 449 211
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 2013 449 0
Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co) 2012 520 0
Strong correlation treated via effective hamiltonians and perturbation theory 2011 451 0
Self-consistency in frozen-density embedding theory based calculations 2011 451 0
The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited 2010 574 0
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds 2010 579 0
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency 2009 449 463
Systematic truncation of the virtual space in multiconfigurational perturbation theory 2009 495 309
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 2009 449 306
Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity 2009 519 274
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds 2008 518 346
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