Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes

Cytotoxic activity and protein binding through an unusual oxidative mechanism by an iridium(i)–NHC complex

(2015) Y. Gothe et al.   CHEMICAL COMMUNICATIONS

Time-resolved IR spectroscopy of a trinuclear palladium complex in solution

(2015) M. Zimmer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aiming for Benchmark Accuracy with the Many-Body Expansion

(2014) Ryan M. Richard et al.   ACCOUNTS OF CHEMICAL RESEARCH

Red-luminescent biphosphine stabilized ‘Cu12S6’ cluster molecules

(2014) Xiao-Xun Yang et al.   CHEMICAL COMMUNICATIONS

Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

(2014) Michael Kühn et al.   JOURNAL OF CHEMICAL PHYSICS

New accurate benchmark energies for large water clusters: DFT is better than expected

(2014) Tony Anacker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An overview of N-heterocyclic carbenes

(2014) Matthew N. Hopkinson et al.   NATURE

Novel Rhodium and Iridium Complexes Coordinated to C3-Symmetric Tris-NHC Ligands Based on a 1,3,5-Triphenylbenzene Core. Electronic and Catalytic Properties

(2014) Carmen Mejuto et al.   ORGANOMETALLICS

In-depth exploration of the photophysics of a trinuclear palladium complex

(2014) Y. Schmitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing optical rotation via an N-body approach

(2014) Taylor J. Mach et al.   THEORETICAL CHEMISTRY ACCOUNTS

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

(2014) Christoph Bannwarth et al.   Computational and Theoretical Chemistry

Triphenylene-Based Tris(N-Heterocyclic Carbene) Ligand: Unexpected Catalytic Benefits

(2013) Sergio Gonell et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The NH Functional Group in Organometallic Catalysis

(2013) Baoguo Zhao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Planar tris-N-heterocyclic carbenes

(2013) Yun-Ting Wang et al.   CHEMICAL COMMUNICATIONS

A C3v-symmetrical tribenzotriquinacene-based threefold N-heterocyclic carbene. Coordination to rhodium(i) and stereoelectronic properties

(2013) Candela Segarra et al.   CHEMICAL COMMUNICATIONS

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

(2013) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching the complete-basis limit with a truncated many-body expansion

(2013) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

(2013) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies

(2013) Jun Zhang et al.   Journal of Chemical Theory and Computation

Many-Body Convergence of the Electrostatic Properties of Water

(2013) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects

(2013) Helena W. Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Magnetic anisotropy through cooperativity in multinuclear transition metal complexes: theoretical investigation of an anisotropic exchange mechanism

(2013) Christoph van Wüllen   MOLECULAR PHYSICS

Kooperative Katalyse mit Übergangsmetallen

(2013) Sergej Tamke et al.   NACHRICHTEN AUS DER CHEMIE

Catalytic transformation of alcohols to carboxylic acid salts and H2 using water as the oxygen atom source

(2013) Ekambaram Balaraman et al.   Nature Chemistry

Quantification of intramolecular cooperativity in polynuclear spin crossover Fe(ii) complexes by density functional theory calculations

(2013) Sergej Rackwitz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

(2013) Tobias Risthaus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rhodium(I) and Silver(I) Complexes of 4, 5-Dicyano-1, 3-dimesityl- and 4, 5-Dicyano-1, 3-dineopentylimidazol-2-ylidene

(2013) Heiko Baier et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Carbene-stabilized main group radicals and radical ions

(2013) Caleb D. Martin et al.   Chemical Science

Abnormal, mesoionic and remote N-heterocyclic carbene complexes

(2012) Robert H. Crabtree   COORDINATION CHEMISTRY REVIEWS

Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs

(2012) Christian Mück-Lichtenfeld et al.   DALTON TRANSACTIONS

Iridium(i) N-heterocyclic carbene complexes of benzimidazol-2-ylidene: effect of electron donating groups on the catalytic transfer hydrogenation reaction

(2012) Süleyman Gülcemal et al.   DALTON TRANSACTIONS

The embedded many-body expansion for energetics of molecular crystals

(2012) P. J. Bygrave et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

(2012) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Metal–Ligand Cooperation by Aromatization–Dearomatization: A New Paradigm in Bond Activation and “Green” Catalysis

(2011) Chidambaram Gunanathan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

β-Protic Pyrazole and N-Heterocyclic Carbene Complexes: Synthesis, Properties, and Metal-Ligand Cooperative Bifunctional Catalysis

(2011) Shigeki Kuwata et al.   CHEMISTRY-A EUROPEAN JOURNAL

Efficient hydrogenation of organic carbonates, carbamates and formates indicates alternative routes to methanol based on CO2 and CO

(2011) Ekambaram Balaraman et al.   Nature Chemistry

Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal

(2011) Carsten Müller et al.   PHYSICAL REVIEW B

The Measure of All Rings-N-Heterocyclic Carbenes

(2010) Thomas Dröge et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bifunctional Acid-Base Cooperativity in Heterogeneous Catalytic Reactions: Advances in Silica Supported Organic Functional Groups

(2010) Sankaranarayanapillai Shylesh et al.   ChemCatChem

A triangulopalladium cluster consisting of μ3-capping silyl ligands

(2010) Felix Armbruster et al.   CHEMICAL COMMUNICATIONS

Beyond catalysis: N-heterocyclic carbene complexes as components for medicinal, luminescent, and functional materials applications

(2010) Laszlo Mercs et al.   CHEMICAL SOCIETY REVIEWS

Stable singlet carbenes as mimics for transition metal centers

(2010) David Martin et al.   Chemical Science

Mesoporous Organosilicas with Acidic Frameworks and Basic Sites in the Pores: An Approach to Cooperative Catalytic Reactions

(2009) Sankaranarayanapillai Shylesh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stable Noncyclic Singlet Carbenes

(2009) Joan Vignolle et al.   CHEMICAL REVIEWS

Carbocyclic Carbene Metal Complexes

(2009) K. Öfele et al.   CHEMICAL REVIEWS

Cooperative Acid-Base Effects with Functionalized Mesoporous Silica Nanoparticles: Applications in Carbon-Carbon Bond-Formation Reactions

(2009) Sankaranarayanapillai Shylesh et al.   CHEMISTRY-A EUROPEAN JOURNAL

A new stable CNHC⁁CH⁁CNHCN-heterocyclic dicarbene ligand: its mono- and dinuclear Ir(i) and Ir(i)–Rh(i) complexes

(2009) Matthieu Raynal et al.   DALTON TRANSACTIONS

Cooperativity in noncovalent interactions of biologically relevant molecules

(2009) Jens Antony et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Consecutive Thermal H2and Light-Induced O2Evolution from Water Promoted by a Metal Complex

(2009) Stephan W. Kohl et al.   SCIENCE

Heterocyclic Carbenes: Synthesis and Coordination Chemistry

(2008) F. Ekkehardt Hahn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Carbenes: Synthesis, properties, and organometallic chemistry

(2008) Pierre de Frémont et al.   COORDINATION CHEMISTRY REVIEWS

Multidentate ligand systems featuring dual functionality

(2008) Istemi Kuzu et al.   DALTON TRANSACTIONS