A computationally efficient double hybrid density functional based on the random phase approximation

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

(2015) Theresa Sperger et al.   CHEMICAL REVIEWS

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Construction and Application of a New Dual-Hybrid Random Phase Approximation

(2015) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

On the inclusion of post-MP2 contributions to double-Hybrid density functionals

(2015) Bun Chan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical analysis of [5.5.6]cyclacenes: electronic properties, strain energies and substituent effects

(2015) Birgit Esser   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate computations of the structures and binding energies of the imidazole⋯benzene and pyrrole⋯benzene complexes

(2014) Sandra Ahnen et al.   CHEMICAL PHYSICS

Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules

(2014) Tobias Risthaus et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

(2014) Manoj K. Kesharwani et al.   THEORETICAL CHEMISTRY ACCOUNTS

Non-parametrized functionals with empirical dispersion corrections: A happy match?

(2014) Diane Bousquet et al.   THEORETICAL CHEMISTRY ACCOUNTS

Double-hybrid density functionals

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

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

(2014) Andreas Hansen et al.   ChemistryOpen

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

(2013) Juan Aragó et al.   Journal of Chemical Theory and Computation

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation

(2013) Asbjörn M. Burow et al.   Journal of Chemical Theory and Computation

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme

(2013) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds

(2013) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

(2013) Jan M. L. Martin   JOURNAL OF PHYSICAL CHEMISTRY A

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

(2013) Uma R. Fogueri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

(2013) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of a finite Dirac cone on the dispersion properties of graphite

(2013) Tim Gould et al.   PHYSICAL REVIEW B

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

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

Assessment of correlation energies based on the random-phase approximation

(2012) Joachim Paier et al.   NEW JOURNAL OF PHYSICS

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Oxidative Addition of the CαCβ Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method

(2011) Gbenga A. Oyedepo et al.   CHEMPHYSCHEM

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

(2011) Eric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

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

Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach

(2011) János G. Ángyán et al.   Journal of Chemical Theory and Computation

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo 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 Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

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

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport 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

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

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Making the random phase approximation to electronic correlation accurate

(2009) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

The RPA Atomization Energy Puzzle

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

(2009) Amir Karton et al.   MOLECULAR PHYSICS

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

(2009) Xinguo Ren et al.   PHYSICAL REVIEW B

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B