Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane-Based N,O-Ligands

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

(2011) Jens Antony et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

NMR-Spectroscopic and Solid-State Investigations of Cometal-Free Asymmetric Conjugate Addition: A Dinuclear Paracyclophaneimine Zinc Methyl Complex

(2010) S. Ay et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Co-Metal-Free Enantioselective Conjugate Addition Reactions of Zinc Reagents

(2008) Sefer Ay et al.   CHEMISTRY-A EUROPEAN JOURNAL

Double-Hybrid Functionals for Thermochemical Kinetics

(2007) Alex Tarnopolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A