The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

(2022) Jenny G. Vitillo et al.   ISRAEL JOURNAL OF CHEMISTRY

Elucidating the Mechanism of Excited-State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

(2022) David A. Cagan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic insights into photochemical nickel-catalyzed cross-couplings enabled by energy transfer

(2022) Rajesh Kancherla et al.   Nature Communications

Valence-Inverted States of Nickel(II) Complexes Perform Facile C–H Bond Activation

(2022) Shaohong Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthetic and Mechanistic Implications of Chlorine Photoelimination in Nickel/Photoredox C(sp3)–H Cross-Coupling

(2021) Stavros K. Kariofillis et al.   ACCOUNTS OF CHEMICAL RESEARCH

Photoredox catalysis in nickel-catalyzed C–H functionalization

(2021) Lusina Mantry et al.   Beilstein Journal of Organic Chemistry

Direct Photocatalyzed Hydrogen Atom Transfer (HAT) for Aliphatic C–H Bonds Elaboration

(2021) Luca Capaldo et al.   CHEMICAL REVIEWS

Advances in allylic and benzylic C–H bond functionalization enabled by metallaphotoredox catalysis

(2021) Huifeng Yue et al.   CHEMICAL COMMUNICATIONS

Metallaphotoredox: The Merger of Photoredox and Transition Metal Catalysis

(2021) Amy Y. Chan et al.   CHEMICAL REVIEWS

Photoredox-Catalyzed C–H Functionalization Reactions

(2021) Natalie Holmberg-Douglas et al.   CHEMICAL REVIEWS

Mechanistic Understanding of Arylation vs Alkylation of Aliphatic Csp3–H Bonds by Decatungstate–Nickel Catalysis

(2021) Bholanath Maity et al.   ACS Catalysis

C( sp 3 )−C( sp 3 ) Cross‐Coupling of Alkyl Bromides and Ethers Mediated by Metal and Visible Light Photoredox Catalysis

(2020) Marilia S. Santos et al.   ADVANCED SYNTHESIS & CATALYSIS

3d-d Excited States of Ni(II) Complexes Relevant to Photoredox Catalysis: Spectroscopic Identification and Mechanistic Implications

(2020) Stephen I. Ting et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanistic Insight into the Photoredox-Nickel-HAT Triple Catalyzed Arylation and Alkylation of α-Amino Csp3–H Bonds

(2020) Bholanath Maity et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis

(2020) David A. Cagan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

(2020) Riddhish Pandharkar et al.   Journal of Physical Chemistry Letters

Recent Advances in Csp3−Csp3 Cross-Coupling via Metallaphotoredox Strategy

(2020) Weiming Yuan et al.   SYNTHESIS-STUTTGART

The Dual Role of Benzophenone in Visible-Light/Nickel Photoredox-Catalyzed C−H Arylations: Hydrogen-Atom Transfer and Energy Transfer

(2019) Abhishek Dewanji et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Direct Cross-Coupling of Allylic C(sp3 )−H Bonds with Aryl- and Vinylbromides by Combined Nickel and Visible-Light Catalysis

(2018) Long Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

sp3 C–H Arylation and Alkylation Enabled by the Synergy of Triplet Excited Ketones and Nickel Catalysts

(2018) Yangyang Shen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Studies in Photocatalysis

(2018) Luca Buzzetti et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recent Advances in Alkyl Carbon-Carbon Bond Formation by Nickel/Photoredox Cross-Coupling

(2018) Gary Molander et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selective sp3 C–H alkylation via polarity-match-based cross-coupling

(2017) Chip Le et al.   NATURE

The merger of transition metal and photocatalysis

(2017) Jack Twilton et al.   Nature Reviews Chemistry

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Merging Visible Light Photoredox Catalysis with Metal Catalyzed C–H Activations: On the Role of Oxygen and Superoxide Ions as Oxidants

(2016) David C. Fabry et al.   ACCOUNTS OF CHEMICAL RESEARCH

Single-Electron Transmetalation via Photoredox/Nickel Dual Catalysis: Unlocking a New Paradigm for sp3–sp2 Cross-Coupling

(2016) John C. Tellis et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nickel- and Photoredox-Catalyzed Cross-Coupling Reactions of Aryl Halides with 4-Alkyl-1,4-dihydropyridines as Formal Nucleophilic Alkylation Reagents

(2016) Kazunari Nakajima et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dual Catalysis Strategies in Photochemical Synthesis

(2016) Kazimer L. Skubi et al.   CHEMICAL REVIEWS

Silyl Radical Activation of Alkyl Halides in Metallaphotoredox Catalysis: A Unique Pathway for Cross-Electrophile Coupling

(2016) Patricia Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective Decarboxylative Arylation of α-Amino Acids via the Merger of Photoredox and Nickel Catalysis

(2016) Zhiwei Zuo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photochemical Nickel-Catalyzed C–H Arylation: Synthetic Scope and Mechanistic Investigations

(2016) Drew R. Heitz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct C(sp3)–H Cross Coupling Enabled by Catalytic Generation of Chlorine Radicals

(2016) Benjamin J. Shields et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metallaphotoredox-catalysed sp3–sp3 cross-coupling of carboxylic acids with alkyl halides

(2016) Craig P. Johnston et al.   NATURE

Single-Electron Transmetalation: Photoredox/Nickel Dual Catalytic Cross-Coupling of Secondary Alkyl β-Trifluoroboratoketones and -esters with Aryl Bromides

(2016) John C. Tellis et al.   ORGANIC LETTERS

Native functionality in triple catalytic cross-coupling: sp3 C-H bonds as latent nucleophiles

(2016) M. H. Shaw et al.   SCIENCE

C–H functionalization of amines with aryl halides by nickel-photoredox catalysis

(2016) Derek T. Ahneman et al.   Chemical Science

α-Arylation/Heteroarylation of Chiral α-Aminomethyltrifluoroborates by Synergistic Iridium Photoredox/Nickel Cross-Coupling Catalysis

(2015) Mirna El Khatib et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nickel-Catalyzed Cross-Coupling of Photoredox-Generated Radicals: Uncovering a General Manifold for Stereoconvergence in Nickel-Catalyzed Cross-Couplings

(2015) Osvaldo Gutierrez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Base-Free Photoredox/Nickel Dual-Catalytic Cross-Coupling of Ammonium Alkylsilicates

(2015) Matthieu Jouffroy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Merging photoredox with nickel catalysis: Coupling of  -carboxyl sp3-carbons with aryl halides

(2014) Z. Zuo et al.   SCIENCE

Visible Light Photoredox Catalysis with Transition Metal Complexes: Applications in Organic Synthesis

(2013) Christopher K. Prier et al.   CHEMICAL REVIEWS

On the triplet instability in TDDFT

(2013) Michael J.G. Peach et al.   MOLECULAR 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

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

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