Gas separation by ionic liquids: A theoretical study

[1]  Xiangping Zhang,et al.  Ionic liquids for absorption and separation of gases: An extensive database and a systematic screening method , 2017 .

[2]  M. Fan,et al.  A DFT study on lignin dissolution in imidazolium-based ionic liquids , 2017 .

[3]  Xiangping Zhang,et al.  Protic ionic liquid [Bim][NTf2] with strong hydrogen bond donating ability for highly efficient ammonia absorption , 2017 .

[4]  Congmin Wang,et al.  Highly Efficient Nitric Oxide Capture by Azole-Based Ionic Liquids through Multiple-Site Absorption. , 2016, Angewandte Chemie.

[5]  Xiao-min Zhang,et al.  Cyano-Containing Protic Ionic Liquids for Highly Selective Absorption of SO2 from CO2: Experimental Study and Theoretical Analysis , 2016 .

[6]  Xiangping Zhang,et al.  Efficient absorption of ammonia with hydroxyl-functionalized ionic liquids , 2015 .

[7]  Qilong Ren,et al.  Design and screening of ionic liquids for C2H2/C2H4 separation by COSMO-RS and experiments , 2015 .

[8]  Kun Dong,et al.  A new class of ion-ion interaction: Z-bond , 2015, Science China Chemistry.

[9]  Xiangping Zhang,et al.  Toxicity of ionic liquids: database and prediction via quantitative structure-activity relationship method. , 2014, Journal of hazardous materials.

[10]  Biaohua Chen,et al.  Gas solubility in ionic liquids. , 2014, Chemical reviews.

[11]  Xiangping Zhang,et al.  Structures and hydrogen bonds of biodegradable naphthenate ionic liquids , 2013 .

[12]  S. Grimme,et al.  Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem. , 2012, The Journal of organic chemistry.

[13]  Matthew L. Leininger,et al.  Psi4: an open‐source ab initio electronic structure program , 2012 .

[14]  Haifeng Dong,et al.  Carbon capture with ionic liquids: overview and progress , 2012 .

[15]  Kun Dong,et al.  Role of Hydrogen Bonds in Ionic-Liquid-Mediated Extraction of Natural Bioactive Homologues , 2012 .

[16]  T. Lu,et al.  ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD , 2012 .

[17]  Qilong Ren,et al.  Differential solubility of ethylene and acetylene in room-temperature ionic liquids: a theoretical study. , 2012, The journal of physical chemistry. B.

[18]  Kun Dong,et al.  Hydrogen bonds: a structural insight into ionic liquids. , 2012, Chemistry.

[19]  Tian Lu,et al.  Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..

[20]  D. Macfarlane,et al.  Nature of hydrogen bonding in charged hydrogen-bonded complexes and imidazolium-based ionic liquids. , 2011, The journal of physical chemistry. B.

[21]  Xiangping Zhang,et al.  Multi-scale simulation of the 1,3-butadiene extraction separation process with an ionic liquid additive , 2010 .

[22]  Xiangping Zhang,et al.  The rise and deformation of a single bubble in ionic liquids , 2010 .

[23]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[24]  Julia Contreras-García,et al.  Revealing noncovalent interactions. , 2010, Journal of the American Chemical Society.

[25]  P. Peu,et al.  The efficiency of biological aerobic treatment of piggery wastewater to control nitrogen, phosphorus, pathogen and gas emissions. , 2008, Water science and technology : a journal of the International Association on Water Pollution Research.

[26]  Yuxiang Bu,et al.  Investigations of coupling characters in ionic liquids formed between the 1-ethyl-3-methylimidazolium cation and the glycine anion. , 2008, The journal of physical chemistry. B.

[27]  Xin Fu,et al.  Adsorption and regeneration study of the mesoporous adsorbent SBA-15 adapted to the capture/separation of CO2 and CH4 , 2007 .

[28]  Kazuo Kitaura,et al.  Pair interaction energy decomposition analysis , 2007, J. Comput. Chem..

[29]  Xuezhong He,et al.  Physical Properties of Ionic Liquids: Database and Evaluation , 2006 .

[30]  Wenbin Dai,et al.  Design of task-specific ionic liquids for capturing CO2: A molecular orbital study , 2006 .

[31]  J. Leszczynski,et al.  Properties of the C−H···H Dihydrogen Bond: An ab Initio and Topological Analysis , 2004 .

[32]  Hansong Cheng,et al.  A critical assessment on two predictive models of binary vapor–liquid equilibrium , 2004 .

[33]  C. Lagrost,et al.  Specific effects of room temperature ionic liquids on cleavage reactivity: Example of the carbon-halogen bond breaking in aromatic radical anions , 2004 .

[34]  L. Pacios Topological Descriptors of the Electron Density and the Electron Localization Function in Hydrogen Bond Dimers at Short Intermonomer Distances , 2004 .

[35]  Robin D. Rogers,et al.  Ionic Liquids--Solvents of the Future? , 2003, Science.

[36]  J. Brennecke,et al.  Ionic liquids: Innovative fluids for chemical processing , 2001 .

[37]  Paul L. A. Popelier,et al.  Atoms in molecules , 2000 .

[38]  E. Oldfield,et al.  The chemical nature of hydrogen bonding in proteins via NMR: J-couplings, chemical shifts, and AIM theory , 2000 .

[39]  J. Elguero,et al.  Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors , 2000 .

[40]  Samantha Jenkins,et al.  The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities , 2000 .

[41]  Dan Hancu,et al.  Green processing using ionic liquids and CO2 , 1999, Nature.

[42]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[43]  Uwe Koch,et al.  CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY , 1995 .

[44]  Robert Moszynski,et al.  Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes , 1994 .

[45]  F. L. Hirshfeld Bonded-atom fragments for describing molecular charge densities , 1977 .

[46]  K. Morokuma,et al.  The origin of hydrogen bonding. An energy decomposition study , 1977 .

[47]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules , 1971 .

[48]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .