Ab initiostudy of the π-π interactions between CO2and benzene, pyridine, and pyrrole

Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks

(2012) Jesse G. McDaniel et al.   Journal of Physical Chemistry C

Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs

(2012) Sang Soo Han et al.   Journal of Physical Chemistry C

Taking the Aromaticity out of Aromatic Interactions

(2011) Jacob W. G. Bloom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

(2011) Jian-Rong Li et al.   COORDINATION CHEMISTRY REVIEWS

Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic−Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

(2011) Ravichandar Babarao et al.   Journal of Physical Chemistry C

Ab-Initio Study of the Adsorption and Separation of NOx and SOx Gases in Functionalized IRMOF Ligands

(2011) Konstantinos A. Fioretos et al.   Journal of Physical Chemistry C

Local Nature of Substituent Effects in Stacking Interactions

(2011) Steven E. Wheeler   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strong and Reversible Binding of Carbon Dioxide in a Green Metal–Organic Framework

(2011) Jeremiah J. Gassensmith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cation Characterization and CO2Capture in Li+-Exchanged Metal−Organic Frameworks: From First-Principles Modeling to Molecular Simulation†

(2010) R. Babarao et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. II. Effect of polar and acidic substituents

(2010) Antonio Torrisi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs

(2010) Bei Liu et al.   Journal of Physical Chemistry C

A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks

(2010) William Morris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aromaticity and Relative Stabilities of Azines

(2010) Yan Wang et al.   ORGANIC LETTERS

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

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

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

(2009) Konstantinos D. Vogiatzis et al.   CHEMPHYSCHEM

Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring

(2009) Antonio Torrisi et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study

(2009) Rees B. Rankin et al.   Journal of Physical Chemistry C

Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: A Molecular Simulation Study

(2009) Dahuan Liu et al.   Journal of Physical Chemistry C

Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties

(2009) Rahul Banerjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The optimal binding sites of CH4 and CO2 molecules on the metal-organic framework MOF-5: ONIOM calculations

(2008) Atchara Pianwanit et al.   CHEMICAL PHYSICS

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

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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Study of Single and Multiple Dihydrogen Interaction with Lithium Containing Benzene Molecules

(2008) Andreas Mavrandonakis et al.   Journal of Physical Chemistry C