An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen

Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes

(2015) Daniel G. A. Smith et al.   Journal of Physical Chemistry C

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

(2014) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

(2014) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

A promising monolayer membrane for oxygen separation from harmful gases: nitrogen-substituted polyphenylene

(2014) Ruifeng Lu et al.   Nanoscale

Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

(2014) Lucia Demovičová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The orbital-specific virtual local triples correction: OSV-L(T)

(2013) Martin Schütz 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

Modeling Transition Metal Reactions with Range-Separated Functionals

(2013) Michael Seth et al.   Journal of Chemical Theory and Computation

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Toward an Accurate Description of Methane Physisorption on Carbon Nanotubes

(2013) Daniel G. A. Smith et al.   Journal of Physical Chemistry C

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane

(2012) Joshua Schrier   ACS Applied Materials & Interfaces

On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?

(2012) Konrad Patkowski   JOURNAL OF CHEMICAL PHYSICS

Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study

(2012) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

Noble Gas Separation using PG-ESX (X = 1, 2, 3) Nanoporous Two-Dimensional Polymers

(2012) Anna M. Brockway et al.   Journal of Physical Chemistry C

Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene

(2012) Ruifeng Lu et al.   Journal of Physical Chemistry C

Porous Carbon Nanotube Membranes for Separation of H2/CH4 and CO2/CH4 Mixtures

(2012) Benjamin J. Bucior et al.   Journal of Physical Chemistry C

Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas

(2012) Hongjun Liu et al.   Journal of Physical Chemistry Letters

Methane-selective nanoporous graphene membranes for gas purification

(2012) Andreas W. Hauser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tunable band gap and hydrogen adsorption property of a two-dimensional porous polymer by nitrogen substitution

(2012) Ruifeng Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations

(2011) Joshua Schrier   ACS Applied Materials & Interfaces

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak 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

Pyridinic N doped graphene: synthesis, electronic structure, and electrocatalytic property

(2011) Zhiqiang Luo et al.   JOURNAL OF MATERIALS CHEMISTRY

Separation of Hydrogen and Nitrogen Gases with Porous Graphene Membrane

(2011) Huailiang Du et al.   Journal of Physical Chemistry C

Selective Nitrogen-Doping Structure of Nanosize Graphitic Layers

(2011) Yong Jae Cho et al.   Journal of Physical Chemistry C

Nanoporous Graphene Membranes for Efficient 3He/4He Separation

(2011) Andreas W. Hauser et al.   Journal of Physical Chemistry Letters

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

(2011) Zoey R. Herm et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen-Doped Graphene: Efficient Growth, Structure, and Electronic Properties

(2011) D. Usachov et al.   NANO LETTERS

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular insight into the high selectivity of double-walled carbon nanotubes

(2011) Piotr Kowalczyk   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion and induction interactions of graphene with nanostructures

(2011) John F. Dobson   SURFACE SCIENCE

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

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

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

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

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

Dispersion interactions between semiconducting wires

(2010) Alston J. Misquitta et al.   PHYSICAL REVIEW B

Porous Graphene as an Atmospheric Nanofilter

(2010) Stephan Blankenburg et al.   Small

Overcoming systematic DFT errors for hydrocarbon reaction energies

(2010) Stephan N. Steinmann et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2009) Konstantinos D. Vogiatzis et al.   CHEMPHYSCHEM

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Explicitly correlated connected triple excitations in coupled-cluster theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Porous Graphene as the Ultimate Membrane for Gas Separation

(2009) De-en Jiang et al.   NANO LETTERS

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Carbon Nanotube Gas and Vapor Sensors

(2008) Douglas R. Kauffman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

(2008) David P. Tew et al.   CHEMICAL PHYSICS LETTERS

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

(2008) M. Pitoňák et al.   Journal of Chemical Theory and Computation

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

(2008) Oliver Marchetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS