Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

Joaquín Calbo; Enrique Ortí; Juan C. Sancho-García; Juan Aragó

doi:10.1021/acs.jctc.5b00002

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00002 ◽

2015 ◽

Vol 11 (3) ◽

pp. 932-939 ◽

Cited By ~ 30

Author(s):

Joaquín Calbo ◽

Enrique Ortí ◽

Juan C. Sancho-García ◽

Juan Aragó

Keyword(s):

Van Der Waals ◽

Supramolecular Complexes ◽

Density Functionals ◽

Accurate Treatment

Download Full-text

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

Journal of Chemical Theory and Computation ◽

10.1021/ct4003527 ◽

2013 ◽

Vol 9 (8) ◽

pp. 3437-3443 ◽

Cited By ~ 44

Author(s):

Juan Aragó ◽

Enrique Ortí ◽

Juan C. Sancho-García

Keyword(s):

Noncovalent Interactions ◽

Van Der Waals ◽

Density Functionals ◽

Accurate Treatment

Download Full-text

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Physical Review Materials ◽

10.1103/physrevmaterials.4.025005 ◽

2020 ◽

Vol 4 (2) ◽

Cited By ~ 4

Author(s):

Santosh Adhikari ◽

Hong Tang ◽

Bimal Neupane ◽

Adrienn Ruzsinszky ◽

Gábor I. Csonka

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Van Der Waals ◽

Surface Interaction ◽

Density Functionals ◽

Transition Metal Surfaces ◽

Molecule Surface

Download Full-text

Evaluation of van der Waals density functionals for layered materials

Physical Review Materials ◽

10.1103/physrevmaterials.2.034005 ◽

2018 ◽

Vol 2 (3) ◽

Cited By ~ 33

Author(s):

Sherif Abdulkader Tawfik ◽

Tim Gould ◽

Catherine Stampfl ◽

Michael J. Ford

Keyword(s):

Van Der Waals ◽

Layered Materials ◽

Density Functionals

Download Full-text

Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/42/424217 ◽

2012 ◽

Vol 24 (42) ◽

pp. 424217 ◽

Cited By ~ 17

Author(s):

Felix Hanke ◽

Matthew S Dyer ◽

Jonas Björk ◽

Mats Persson

Keyword(s):

Van Der Waals ◽

Van Der Waals Interactions ◽

Density Functionals ◽

Structure And Stability

Download Full-text

Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics

The Journal of Physical Chemistry A ◽

10.1021/jp053905d ◽

2005 ◽

Vol 109 (48) ◽

pp. 11015-11021 ◽

Cited By ~ 70

Author(s):

Adrienn Ruzsinszky ◽

John P. Perdew ◽

Gábor I. Csonka

Keyword(s):

Binding Energy ◽

Alkaline Earth ◽

Van Der Waals ◽

Rare Gas ◽

Density Functionals

Download Full-text

Al enhances the H2storage capacity of graphene at nanoribbon borders but not at central sites: A study using nonlocal van der Waals density functionals

Physical Review B ◽

10.1103/physrevb.85.125435 ◽

2012 ◽

Vol 85 (12) ◽

Cited By ~ 24

Author(s):

J. Carrete ◽

R. C. Longo ◽

L. J. Gallego ◽

A. Vega ◽

L. C. Balbás

Keyword(s):

Van Der Waals ◽

Density Functionals

Download Full-text

Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2molecules on Cu(111), (100) and (110) surfaces

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/42/424213 ◽

2012 ◽

Vol 24 (42) ◽

pp. 424213 ◽

Cited By ~ 29

Author(s):

Kyuho Lee ◽

Kristian Berland ◽

Mina Yoon ◽

Stig Andersson ◽

Elsebeth Schröder ◽

...

Keyword(s):

Experimental Data ◽

Potential Energy ◽

Van Der Waals ◽

Potential Energy Curves ◽

Density Functionals

Download Full-text

Thermodynamics of graphite intercalation binary alloys of Li-Na, Na-K, and Li-K from van der Waals density functionals

Journal of Solid State Electrochemistry ◽

10.1007/s10008-019-04383-6 ◽

2019 ◽

Vol 23 (10) ◽

pp. 2825-2834 ◽

Cited By ~ 1

Author(s):

Tao Song ◽

Yaoping Xie ◽

Yigang Chen ◽

Haibo Guo

Keyword(s):

Van Der Waals ◽

Binary Alloys ◽

Density Functionals ◽

Graphite Intercalation

Download Full-text

A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals

Applied Surface Science ◽

10.1016/j.apsusc.2020.147043 ◽

2020 ◽

Vol 528 ◽

pp. 147043

Author(s):

Razieh Habibpour ◽

Aidin Ahmadi ◽

Mahdi Faghihnasiri ◽

Parisa Amani

Keyword(s):

Van Der Waals ◽

Comparative Investigation ◽

Dft Study ◽

Single Atom ◽

Density Functionals

Download Full-text

Density functionals and van der Waals interactions at surfaces

Progress in Surface Science ◽

10.1016/s0079-6816(98)00042-2 ◽

1998 ◽

Vol 59 (1-4) ◽

pp. 149-165 ◽

Cited By ~ 4

Author(s):

Bengt I. Lundqvist ◽

Erika Hult ◽

Henrik Rydberg ◽

Alexander Bogicevic ◽

Johan Strömquist ◽

...

Keyword(s):

Van Der Waals ◽

Van Der Waals Interactions ◽

Density Functionals

Download Full-text