Computational Insights into Malononitrile-Based Carbanions for CO2 Capture

Design and Characterization of Aprotic N-Heterocyclic Anion Ionic Liquids for Carbon Capture

(2022) Austin N. Keller et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Ionic liquids for carbon capture

(2022) Yuqing Fu et al.   MRS BULLETIN

CO2 chemisorption behaviour of coordination‐derived phenolate sorbents

(2021) Xian Suo et al.   ChemSusChem

Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses

(2021) Xiaoyang Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New‐Generation Carbon‐Capture Ionic Liquids Regulated by Metal‐Ion Coordination

(2021) Xian Suo et al.   ChemSusChem

Basicity as a Thermodynamic Descriptor of Carbanions Reactivity with Carbon Dioxide: Application to the Carboxylation of α,β-Unsaturated Ketones

(2021) Pietro Franceschi et al.   Frontiers in Chemistry

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

From Carbodiimides to Carbon Dioxide: Quantification of the Electrophilic Reactivities of Heteroallenes

(2020) Zhen Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct reversible decarboxylation from stable organic acids in dimethylformamide solution

(2020) Duanyang Kong et al.   SCIENCE

Carbon capture and storage (CCS): the way forward

(2018) Mai Bui et al.   Energy & Environmental Science

Controlling Cooperative CO2 Adsorption in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks

(2017) Rebecca L. Siegelman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Use of monoethanolamine (MEA) for CO 2 capture in a global scenario: Consequences and alternatives

(2016) Patricia Luis   DESALINATION

Ab Initio Screening of CO2-philic Groups

(2015) Ziqi Tian et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

(2015) Thomas M. McDonald et al.   NATURE

Interactions of CO2 with various functional molecules

(2015) Han Myoung Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids

(2014) Hongjun Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Chemically Tunable Ionic Liquids with Aprotic Heterocyclic Anion (AHA) for CO2 Capture

(2014) Samuel Seo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Advancing Adsorption and Membrane Separation Processes for the Gigaton Carbon Capture Challenge

(2014) Jennifer Wilcox et al.   Annual Review of Chemical and Biomolecular Engineering

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

(2013) Long Chen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tuning the Physicochemical Properties of Diverse Phenolic Ionic Liquids for Equimolar CO2 Capture by the Substituent on the Anion

(2012) Congmin Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Free Volume as the Basis of Gas Solubility and Selectivity in Imidazolium-Based Ionic Liquids

(2012) Matthew S. Shannon et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Tuning the Basicity of Ionic Liquids for Equimolar CO2 Capture

(2011) Congmin Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding the High Solubility of CO2in an Ionic Liquid with the Tetracyanoborate Anion

(2011) Ravichandar Babarao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Carbon Dioxide Capture by Superbase-Derived Protic Ionic Liquids

(2010) Congmin Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Computational Investigation of Reactive to Nonreactive Capture of Carbon Dioxide by Oxygen-Containing Lewis Bases

(2010) Craig M. Teague et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Equimolar CO2Absorption by Anion-Functionalized Ionic Liquids

(2010) Burcu E. Gurkan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Konstantinos D. Vogiatzis et al.   CHEMPHYSCHEM

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS