A Theoretical Study of Hydrogen Transfer Catalyzed by an IrIIIPC(sp3)P Pincer Complex

How to Conceptualize Catalytic Cycles? The Energetic Span Model

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

Automatic analysis of computed catalytic cycles

(2010) Andreas Uhe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New Shapes of PC(sp3)P Pincer Complexes

(2009) Clarite Azerraf et al.   ORGANOMETALLICS

Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model

(2009) Sebastian Kozuch et al.   ORGANOMETALLICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modularly Designed Transition Metal PNP and PCP Pincer Complexes based on Aminophosphines: Synthesis and Catalytic Applications

(2008) David Benito-Garagorri et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Exploring the Reactivity of C(sp3)-Cyclometalated IrIIICompounds in Hydrogen Transfer Reactions

(2008) Clarite Azerraf et al.   CHEMISTRY-A EUROPEAN JOURNAL

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

(2008) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A