Realistic Energy Surfaces for Real-World Systems: An IMOMO CCSD(T):DFT Scheme for Rhodium-Catalyzed Hydroformylation with the 6-DPPon Ligand

A Benchmark Ab Initio and DFT Study of the Structure and Binding of Methane in the σ–Alkane Complex CpRe(CO)2(CH4)

(2013) Bun Chan et al.   Journal of Chemical Theory and Computation

Hydrogen-Bond and Solvent Dynamics in Transition Metal Complexes: A Combined Simulation and NMR-Investigation

(2012) Jing Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

(2012) W. M. C. Sameera et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

How to Conceptualize Catalytic Cycles? The Energetic Span Model

(2010) Sebastian Kozuch et al.   ACCOUNTS OF CHEMICAL RESEARCH

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation

(2010) Anakuthil Anoop et al.   Journal of Chemical Theory and Computation

Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches☆

(2010) Valentine P. Ananikov et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center: The 6-Diphenylphosphanylpyridin-2(1H)-one System

(2010) Urs Gellrich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A combinatorial approach to the identification of self-assembled ligands for rhodium-catalysed asymmetric hydrogenation

(2010) Joerg Wieland et al.   Nature Chemistry

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Rate-Determining Step in the Rhodium–Xantphos-Catalysed Hydroformylation of 1-Octene

(2007) Erik Zuidema et al.   CHEMISTRY-A EUROPEAN JOURNAL