Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

(2016) Ulf Ryde et al.   CHEMICAL REVIEWS

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

(2016) Brina Brauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating the fundamental forces in protein crystal formation: the case of crambin

(2016) Massimo Delle Piane et al.   Chemical Science

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

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

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

(2015) Manoj K. Kesharwani et al.   Journal of Chemical Theory and Computation

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

(2015) Rebecca Sure et al.   ChemistryOpen

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

(2014) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation

(2014) Martin Schütz et al.   JOURNAL OF 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

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

(2014) J. Yang et al.   SCIENCE

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory

(2013) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly 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

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

(2013) Jan Gerit Brandenburg 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

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Quantum Chemistry for Protein Structures

(2012) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč 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 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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

(2009) Elon Weintraub et al.   Journal of Chemical Theory and Computation

The unique structure of A-tracts and intrinsic DNA bending

(2009) Tali E. Haran et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS