Show items per page
Elements: 14
Page 1 on 1
 TitleAuthors / EditorsDate
add to browser selection
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order Prager, Stefan; Zech, Alexander; Aquilante, Francesco; Dreuw, Andreas; Wesolowski, Tomasz Adam 2016
add to browser selection
Homogeneity properties of the embedding potential in frozen-density embedding theory Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam 2016
add to browser selection
Orthogonality of embedded wave functions for different states in frozen-density embedding theory Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam 2015
add to browser selection
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco; Olsen, Jeppe; Gagliardi, Laura 2013
add to browser selection
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
add to browser selection
Strong correlation treated via effective hamiltonians and perturbation theory Li Manni, Giovanni; Aquilante, Francesco; Gagliardi, Laura 2011
add to browser selection
Self-consistency in frozen-density embedding theory based calculations Aquilante, Francesco; Wesolowski, Tomasz Adam 2011
add to browser selection
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds La Macchia, Giovanni; Li Manni, Giovanni; Todorova, T. K.; Brynda, Marcin; ... Gagliardi, Laura 2010
add to browser selection
The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited Sala, Xavier; Ertem, Mehmed Z.; Vigara, Laura; Todorova, Tanya K.; ... Llobet, Antoni 2010
add to browser selection
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
add to browser selection
Systematic truncation of the virtual space in multiconfigurational perturbation theory Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo; Roos, Björn Olof 2009
add to browser selection
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency Aquilante, Francesco; Pedersen, Thomas; Gagliardi, Laura; Lindh, Roland 2009
add to browser selection
Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity Huber, Stefan M.; Ertem, Mehmed Z.; Aquilante, Francesco; Gagliardi, Laura; ... Cramer, Christopher J. 2009
add to browser selection
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds La Macchia, Giovanni; Aquilante, Francesco; Veryazov, Valera; Roos, Bjorn O.; Gagliardi, Laura 2008