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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Free accessTaylor & Francis Verlag | 2017| -
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
American Institute of Physics | 2016| -
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
American Institute of Physics | 2018| -
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
National licenceRoyal Society of Chemistry | 2014| -
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
American Institute of Physics | 2015| -
Note: The performance of new density functionals for a recent blind test of non-covalent interactions
American Institute of Physics | 2016| -
Lowering of the complexity of quantum chemistry methods by choice of representation
American Institute of Physics | 2018| -
Lowering of the complexity of quantum chemistry methods by choice of representation
Free accessArXiv | 2017| -
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
American Chemical Society | 2017| -
Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
National licenceRoyal Society of Chemistry | 2011| -
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
American Institute of Physics | 2017| -
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
American Institute of Physics | 2015| -
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
Free accessRoyal Society of Chemistry | 2017| -
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
American Institute of Physics | 2016| -
The Performance of Density Functionals for Sulfate–Water Clusters
American Chemical Society | 2013| -
Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals
American Chemical Society | 2017| -
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
Online Contents | 2015|Contributors: Mardirossian, Narbe -
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
Online Contents | 2016|Contributors: Mardirossian, Narbe -
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
Online Contents | 2017|Contributors: Mardirossian, Narbe -
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
Online Contents | 2016|Contributors: Mardirossian, Narbe -
Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation
Online Contents | 2014|Contributors: Mardirossian, Narbe -
Inside Cover: Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation (Angew. Chem. Int. Ed. 37/2014)
Online Contents | 2014|Contributors: Mardirossian, Narbe -
Funktionalisiertes Graphen als Türsteher für chirale Moleküle: ein alternatives Konzept zur Racematspaltung
Online Contents | 2014|Contributors: Mardirossian, Narbe -
Innentitelbild: Funktionalisiertes Graphen als Türsteher für chirale Moleküle: ein alternatives Konzept zur Racematspaltung (Angew. Chem. 37/2014)
Online Contents | 2014|Contributors: Mardirossian, Narbe -
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Taylor & Francis Verlag | 2015| -
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
British Library Online Contents | 2015|
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