Describing transition metal homogeneous catalysis using the random phase approximation

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

(2018) Yang Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

(2018) Klaus A. Moltved et al.   Journal of Chemical Theory and Computation

Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach

(2018) Quan Manh Phung et al.   Journal of Chemical Theory and Computation

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

(2018) Tamara Husch et al.   Journal of Chemical Theory and Computation

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric

(2017) Arne Luenser et al.   Journal of Chemical Theory and Computation

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

(2017) Yuri A. Aoto et al.   Journal of Chemical Theory and Computation

Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

(2017) Eugene Paulechka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Study of Ni-Catalyzed C–H Functionalization: Factors That Control the Competition of Oxidative Addition and Radical Pathways

(2017) Humair M. Omer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

(2017) Evgeny A. Pidko   ACS Catalysis

Software update: the ORCA program system, version 4.0

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

Thermochemistry and Geometries for Transition-Metal Chemistry from the Random Phase Approximation

(2016) Craig Waitt et al.   Journal of Chemical Theory and Computation

Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods

(2016) Yury Minenkov et al.   Journal of Chemical Theory and Computation

Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry

(2016) J. E. Bates et al.   Journal of Chemical Theory and Computation

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

(2016) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects

(2016) Bastien Mussard et al.   Journal of Chemical Theory and Computation

Recent Advances in C–H Functionalization

(2016) Huw M. L. Davies et al.   JOURNAL OF ORGANIC CHEMISTRY

Linear-scaling implementation of the direct random-phase approximation

(2015) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Co–C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?

(2015) Zheng-wang Qu et al.   Journal of Chemical Theory and Computation

Multireference Character for 4d Transition Metal-Containing Molecules

(2015) Jiaqi Wang et al.   Journal of Chemical Theory and Computation

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

(2015) Yury Minenkov et al.   Journal of Chemical Theory and Computation

Recent advances in the application of group-10 transition metal based catalysts in C–H activation and functionalization

(2015) Muhammad S. Khan et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins

(2015) Kai Rohmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations

(2015) R. Erik Plata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

(2014) Thomas Weymuth et al.   Journal of Chemical Theory and Computation

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

(2014) Merzuk Kaltak et al.   PHYSICAL REVIEW B

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

(2014) Andreas Hansen et al.   ChemistryOpen

An efficient linear-scaling CCSD(T) method based on local natural orbitals

(2013) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

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

A Benchmark Ab Initio and DFT Study of the Structure and Binding of Methane in the σ–Alkane Complex CpRe(CO)2(CH4)

(2013) Bun Chan et al.   Journal of Chemical Theory and Computation

Complete Reaction Pathway of Ruthenium-Catalyzed Olefin Metathesis of Ethyl Vinyl Ether: Kinetics and Mechanistic Insight from DFT

(2013) Yury Minenkov et al.   ORGANOMETALLICS

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

(2012) Yury Minenkov et al.   DALTON TRANSACTIONS

Basis set convergence of molecular correlation energy differences within the random phase approximation

(2012) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

(2012) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation

(2012) Thomas Olsen et al.   PHYSICAL REVIEW B

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts

(2011) Yury Minenkov et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

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

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

Controlling the Selectivity for C–H and C–CN Bond Activation at Rhodium: A DFT Examination of Ligand Effects

(2011) Meagan E. Evans et al.   ORGANOMETALLICS

The ORCA program system

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

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

C—H Bond Activation in Transition Metal Species from a Computational Perspective

(2010) David Balcells et al.   CHEMICAL REVIEWS

Nickel-Catalyzed Cross-Couplings Involving Carbon−Oxygen Bonds

(2010) Brad M. Rosen et al.   CHEMICAL REVIEWS

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ruthenium-Based Heterocyclic Carbene-Coordinated Olefin Metathesis Catalysts†

(2009) Georgios C. Vougioukalakis et al.   CHEMICAL REVIEWS

Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

(2009) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Metal−Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT†

(2009) Yury Minenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS