CO2adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials

A new kind CO2/CH4 separation material: open ended nitrogen doped carbon nanotubes formed by direct pyrolysis of metal organic frameworks

(2010) Yongming Shen et al.   CHEMICAL COMMUNICATIONS

Adsorption of CO2on Amine-Functionalized Y-Type Zeolites

(2010) Fengsheng Su et al.   ENERGY & FUELS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions

(2010) Grigory A. Shamov et al.   Journal of Chemical Theory and Computation

Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest

(2010) Sten O. Nilsson Lill   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Accurate dispersion interactions from standard density-functional theory methods with small basis sets

(2010) Iain D. Mackie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks

(2009) Anh Phan et al.   ACCOUNTS OF CHEMICAL RESEARCH

An amine-functionalized metal organic framework for preferential CO2 adsorption at low pressures

(2009) Ramanathan Vaidhyanathan et al.   CHEMICAL COMMUNICATIONS

Ab initio Study of the Interactions between CO2and N-Containing Organic Heterocycles

(2009) Konstantinos D. Vogiatzis et al.   CHEMPHYSCHEM

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Binding in Thiophene and Benzothiophene Dimers Investigated By Density Functional Theory with Dispersion-Correcting Potentials

(2009) Iain D. Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Application of Dispersion-Corrected Density Functional Theory

(2009) Sten O. Nilsson Lill   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2×1

(2009) Erin R. Johnson et al.   Journal of Physical Chemistry C

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Hydrogen Storage in High Surface Area Carbons: Experimental Demonstration of the Effects of Nitrogen Doping

(2009) Yongde Xia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction

(2009) K. Gong et al.   SCIENCE

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

(2008) Gino A. DiLabio   CHEMICAL PHYSICS LETTERS

Raman spectroscopy and ab initio investigations of transient complex formation in CO2-benzene mixtures

(2008) M. Besnard et al.   JOURNAL OF CHEMICAL PHYSICS

CO2 separation facilitated by task-specific ionic liquids using a supported liquid membrane

(2008) Shoji Hanioka et al.   JOURNAL OF MEMBRANE SCIENCE

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

(2008) Iain D. Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Nature of Graphite- and Pyridinelike Nitrogen Configurations in Carbon Nitride Nanotubes: Dependence on Diameter and Helicity

(2008) Seong Ho Yang et al.   Small