CuH-Catalysed Hydroamination of Styrene with Hydroxylamine Esters: A Coupled Cluster Scrutiny of Mechanistic Pathways

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

Late Transition Metal-Catalyzed Hydroamination and Hydroamidation

(2015) Liangbin Huang et al.   CHEMICAL REVIEWS

Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study

(2015) Bhaskar Mondal et al.   INORGANIC CHEMISTRY

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

(2015) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Mechanistic Studies Lead to Dramatically Improved Reaction Conditions for the Cu-Catalyzed Asymmetric Hydroamination of Olefins

(2015) Jeffrey S. Bandar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of Modified Amine Transfer Reagents Allows the Synthesis of α-Chiral Secondary Amines via CuH-Catalyzed Hydroamination

(2015) Dawen Niu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Copper-Catalyzed Regio- and Enantioselective Hydroamination of Alkenes with Hydroxylamines

(2014) Kevin D. Hesp   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

(2014) Manuel Sparta et al.   CHEMICAL SOCIETY REVIEWS

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

(2014) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Enantioselective CuH-Catalyzed Anti-Markovnikov Hydroamination of 1,1-Disubstituted Alkenes

(2014) Shaolin Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Migratory Insertion of Alkenes into Metal-Oxygen and Metal-Nitrogen Bonds

(2013) Patrick S. Hanley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Copper-Catalyzed Intermolecular Regioselective Hydroamination of Styrenes with Polymethylhydrosiloxane and Hydroxylamines

(2013) Yuya Miki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Reaction Path Optimization without NEB Springs or Interpolation Algorithms

(2013) P. Plessow   Journal of Chemical Theory and Computation

Enantio- and Regioselective CuH-Catalyzed Hydroamination of Alkenes

(2013) Shaolin Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+Core Revisited

(2011) Dimitrios G. Liakos 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

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

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

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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Comparison of two efficient approximate Hartee–Fock approaches

(2009) Simone Kossmann et al.   CHEMICAL PHYSICS LETTERS

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

Hydroamination: Direct Addition of Amines to Alkenes and Alkynes

(2008) Thomas E. Müller et al.   CHEMICAL REVIEWS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Mechanistic Studies of the Hydroamination of Norbornene with Electrophilic Platinum Complexes: The Role of Proton Transfer

(2008) Jennifer L. McBee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intermolecular, Catalytic Asymmetric Hydroamination of Bicyclic Alkenes and Dienes in High Yield and Enantioselectivity

(2008) Jianrong (Steve) Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon–heteroatom bond formation catalysed by organometallic complexes

(2008) John F. Hartwig   NATURE