Theoretical study on selectivity trends in (N -heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models

London dispersion forces in sterically crowded inorganic and organometallic molecules

(2017) David J. Liptrot et al.   Nature Reviews Chemistry

Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities

(2016) Theresa Sperger et al.   ACCOUNTS OF CHEMICAL RESEARCH

Developing a Modern Approach To Account for Steric Effects in Hammett-Type Correlations

(2016) Celine B. Santiago et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The scope and mechanism of palladium-catalysed Markovnikov alkoxycarbonylation of alkenes

(2016) Haoquan Li et al.   Nature Chemistry

N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles

(2016) Vitor H. Menezes da Silva et al.   ORGANOMETALLICS

Computationally deciphering palladium-catalyzed reaction mechanisms

(2016) Theresa Sperger et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

(2015) Peter Pinski et al.   JOURNAL OF CHEMICAL PHYSICS

Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods

(2015) Ana P. de Lima Batista et al.   JOURNAL OF PHYSICAL CHEMISTRY B

(N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki–Heck Coupling Cycles: A Combined Experimental and Computational Study

(2015) Daniel Guest et al.   ORGANOMETALLICS

On the Mechanism of N-Heterocyclic Carbene-Catalyzed Reactions Involving Acyl Azoliums

(2014) Jessada Mahatthananchai et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]−-Catalyzed Cloke-Wilson Rearrangement

(2014) Johannes E. M. N. Klein et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts

(2014) Claire L. McMullin et al.   DALTON TRANSACTIONS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Origins of Regio- and Enantioselectivities

(2014) Yanfeng Dang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(PtBu3)2 to Ar-OSO2R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(iPr)(tBu2)]2

(2014) Eirik Lyngvi et al.   ORGANOMETALLICS

Mizoroki–Heck Reactions Catalysed by (N-Heterocyclic carbene)PdCl2(Et3N) Complexes

(2014) Oscar Navarro et al.   SYNLETT

The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’

(2014) Andreas Hansen et al.   ChemistryOpen

Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

(2013) Max García-Melchor et al.   ACCOUNTS OF CHEMICAL RESEARCH

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

(2013) R. Chaudret et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts

(2013) Marc Steinmetz et al.   ChemistryOpen

Aromatic Spiroketal Bisphosphine Ligands: Palladium-Catalyzed Asymmetric Allylic Amination of Racemic Morita-Baylis-Hillman Adducts

(2012) Xiaoming Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

tBu or not tBu?

(2012) Sten O. Nilsson Lill et al.   CHEMISTRY-A EUROPEAN JOURNAL

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle

(2011) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate modelling of Pd(0) + PhX oxidative addition kinetics

(2010) Claire L. McMullin et al.   DALTON TRANSACTIONS

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

Trans effects in the Heck reaction—A model study

(2010) Carina Bäcktorp et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

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