Systematic truncation of the virtual space in multiconfigurational perturbation theory

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) Stefan M. Huber et al.   CHEMISTRY-A EUROPEAN JOURNAL

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

(2008) Giovanni La Macchia et al.   INORGANIC CHEMISTRY

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2

(2008) Tanya K. Todorova et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations

(2008) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY B