David C. Langreth

Rutgers, The State University of New Jersey — United States

Physics and Astronomy · Physical Sciences

62h-index25.9kcitations170works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(73), Quantum and electron transport phenomena(32), Spectroscopy and Quantum Chemical Studies(27), Molecular Junctions and Nanostructures(26), Quantum, superfluid, helium dynamics(21)

Publications170 total

Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid
Physical Review B·2012· 26 citedOpen Access
Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials
arXiv (Cornell University)·2012· 2 citedOpen Access
Analyzing the frequency shift of physiadsorbed CO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>in metal organic framework materials
Physical Review B·2012· 50 citedOpen Access
Evaluation of a density functional with account of van der Waals forces using experimental data of H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>physisorption on Cu(111)
Physical Review B·2011· 47 citedOpen Access
<i>Ab initio</i>energetics and kinetics study of H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>and CH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>4</mml:mn></mml:msub></mml:math>in the SI clathrate hydrate
Physical Review B·2011· 32 citedOpen Access
Understanding the Preferential Adsorption of CO<sub>2</sub> over N<sub>2</sub> in a Flexible Metal–Organic Framework
Journal of the American Chemical Society·2011· 112 cited
Adsorption of Alq<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Mg(001) surface: Role of chemical bonding, molecular distortion, and van der Waals interaction
Physical Review B·2011· 9 cited
Enhancing Gas Adsorption and Separation Capacity through Ligand Functionalization of Microporous Metal–Organic Framework Structures
Chemistry - A European Journal·2011· 196 cited
Understanding H$_{2}$-H$_{2}$ interactions in Metal Organic Frameworks (MOFs) with unsaturated metal centers
Bulletin of the American Physical Society·2011
Application of van der Waals Density Functionals to Extended Systems
Bulletin of the American Physical Society·2011
A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
Journal of Physics Condensed Matter·2011· 62 cited
Spectroscopic Evidence for the Influence of the Benzene Sites on Tightly Bound H<sub>2</sub> in Metal−Organic Frameworks with Unsaturated Metal Centers: MOF-74-Cobalt
Journal of the American Chemical Society·2011· 43 cited
First-principles approach to rotational-vibrational frequencies and infrared intensity for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>adsorbed in nanoporous materials
Physical Review B·2011· 23 citedOpen Access
Adsorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>n</mml:mi></mml:math>-butane on Cu(100), Cu(111), Au(111), and Pt(111): Van der Waals density-functional study
Physical Review B·2010· 53 cited
Molecular Hydrogen “Pairing” Interaction in a Metal Organic Framework System with Unsaturated Metal Centers (MOF-74)
Journal of the American Chemical Society·2010· 67 cited
A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding
arXiv (Cornell University)·2010Open Access
Higher-accuracy van der Waals density functional
Physical Review B·2010· 2.7k citedOpen Access
Long range interactions in nanoscale science
Reviews of Modern Physics·2010· 432 citedOpen Access
Energetics and dynamics of H$_2$ adsorbed in metal-organic frameworks from a van der Waals density functional approach
Bulletin of the American Physical Society·2010
Experimental and theoretical study on hydrogen interaction with unsaturated Metal Organic Frameworks
Bulletin of the American Physical Society·2010
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Frequent Co-authors

Bengt I. Lundqvist(15), Elsebeth Schröder(8), Lingzhu Kong(6), Timo Thonhauser(5), Valentino R. Cooper(5), John P. Perdew(5), M. Dion(4), Hanna A. Rydberg(4), Aaron Puzder(4), Per Hyldgaard(4), N. W. Ashcroft(4), Nour Nijem(4), Yves J. Chabal(4), Jing Li(4), Éamonn Murray(3), Ylva Andersson(3), Henrik Rydberg(3), Yonggang Zhao(3), Haohan Wu(3), Peter Nordlander(3)