The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction May Be Reversible

The Quest for the Ideal Base: Rational Design of a Nickel Precatalyst Enables Mild, Homogeneous C–N Cross-Coupling

(2020) Richard Y. Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanisms of Nickel-Catalyzed Coupling Reactions and Applications in Alkene Functionalization

(2020) Justin Diccianni et al.   ACCOUNTS OF CHEMICAL RESEARCH

Oxidative Addition of Aryl Halides to a Triphosphine Ni(0) Center to Form Pentacoordinate Ni(II) Aryl Species

(2020) Pablo M. Pérez−García et al.   ORGANOMETALLICS

Mechanistic Studies of the Oxidative Addition of Aryl Halides to Ni(0) Centers Bearing Phosphine Ligands

(2020) Pablo Marcelo Pérez-García et al.   CHIMIA

Small Phosphine Ligands Enable Selective Oxidative Addition of Ar–O over Ar–Cl Bonds at Nickel(0)

(2020) Emily D. Entz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)

(2020) Megan E. Greaves et al.   ACS Catalysis

The Importance of Ligand‐Induced Backdonation in the Stabilization of Square Planar d 10 Nickel π‐Complexes

(2019) Addison N. Desnoyer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

(2019) Jeremy N. Harvey et al.   ACS Catalysis

Towards the online computer-aided design of catalytic pockets

(2019) Laura Falivene et al.   Nature Chemistry

Reactions of the Ni(0) Compound Ni(PPh3)4 with Unactivated Alkyl Halides: Oxidative Addition Reactions Involving Radical Processes and Nickel(I) Intermediates

(2018) Ryley Kehoe et al.   ORGANOMETALLICS

Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

(2018) David J. Nelson et al.   CHEMICAL COMMUNICATIONS

Mechanism and Origins of Ligand-Controlled Stereoselectivity of Ni-Catalyzed Suzuki–Miyaura Coupling with Benzylic Esters: A Computational Study

(2017) Shuo-Qing Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalysis of Cross-Coupling and Homocoupling Reactions of Aryl Halides Utilizing Ni(0), Ni(I), and Ni(II) Precursors; Ni(0) Compounds as the Probable Catalytic Species but Ni(I) Compounds as Intermediates and Products

(2017) Adeela Manzoor et al.   ORGANOMETALLICS

Oxidative Addition of Aryl Electrophiles to a Prototypical Nickel(0) Complex: Mechanism and Structure/Reactivity Relationships

(2017) Sonia Bajo et al.   ORGANOMETALLICS

When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides

(2017) Indrek Kalvet et al.   ACS Catalysis

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

(2016) Laura Falivene et al.   ORGANOMETALLICS

Methods and Mechanisms for Cross-Electrophile Coupling of Csp2 Halides with Alkyl Electrophiles

(2015) Daniel J. Weix   ACCOUNTS OF CHEMICAL RESEARCH

Fundamental Studies and Development of Nickel-Catalyzed Trifluoromethylthiolation of Aryl Chlorides: Active Catalytic Species and Key Roles of Ligand and Traceless MeCN Additive Revealed

(2015) Guoyin Yin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable Nickel(0) Phosphites as Catalysts for CN Cross-Coupling Reactions

(2014) Sven S. Kampmann et al.   ADVANCED SYNTHESIS & CATALYSIS

Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform

(2014) M. Álvarez-Moreno et al.   Journal of Chemical Information and Modeling

Mechanisms and Origins of Switchable Chemoselectivity of Ni-Catalyzed C(aryl)–O and C(acyl)–O Activation of Aryl Esters with Phosphine Ligands

(2014) Xin Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cross-coupling of alkyl halides with aryl or alkyl Grignards catalyzed by dinuclear Ni(ii) complexes containing functionalized tripodal amine-pyrazolyl ligands

(2013) Fei Xue et al.   DALTON TRANSACTIONS

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

Escape from Flatland 2: complexity and promiscuity

(2012) Frank Lovering   MedChemComm

Synthesis, structure and DFT study of dinuclear iron, cobalt and nickel complexes with cyclopentadienyl-metal moieties

(2011) Nazhen Liu et al.   DALTON TRANSACTIONS

N-Heterocyclic Carbene Bound Nickel(I) Complexes and Their Roles in Catalysis

(2011) Kainan Zhang et al.   ORGANOMETALLICS

Nickel-catalyzed cross coupling of non-activated alkyl halides: a mechanistic perspective

(2011) Xile Hu   Chemical Science

The ORCA program system

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

Nickel-catalyzed, sodium iodide-promoted reductive dimerization of alkyl halides, alkyl pseudohalides, and allylic acetates

(2010) Michael R. Prinsell et al.   CHEMICAL COMMUNICATIONS

Percent buried volume for phosphine and N-heterocyclic carbene ligands: steric properties in organometallic chemistry

(2010) Hervé Clavier et al.   CHEMICAL COMMUNICATIONS

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 Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist

(2010) Gregory R. Fulmer et al.   ORGANOMETALLICS

SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

(2009) Albert Poater et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Functional Group Tolerant Kumada−Corriu−Tamao Coupling of Nonactivated Alkyl Halides with Aryl and Heteroaryl Nucleophiles: Catalysis by a Nickel Pincer Complex Permits the Coupling of Functionalized Grignard Reagents

(2009) Oleg Vechorkin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Raney Ni–Al alloy-mediated reduction of benzils in water

(2009) Guo-Bin Liu et al.   JOURNAL OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

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

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation