π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids (English)
- New search for: Du, D.
- New search for: Fu, A.
- New search for: Qin, M.
- New search for: Zhou, Z. Y.
- New search for: Zhu, X.
- New search for: Du, D.
- New search for: Fu, A.
- New search for: Qin, M.
- New search for: Zhou, Z. Y.
- New search for: Zhu, X.
In:
JOURNAL OF MOLECULAR MODELING
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21
, 8
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1-10
;
2015
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ISSN:
- Article (Journal) / Print
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Title:π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids
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Contributors:Du, D. ( author ) / Fu, A. ( author ) / Qin, M. ( author ) / Zhou, Z. Y. ( author ) / Zhu, X. ( author )
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Published in:JOURNAL OF MOLECULAR MODELING ; 21, 8 ; 1-10
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Publisher:
- New search for: Springer Science + Business Media
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Publication date:2015-01-01
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Size:10 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 572.8
- Further information on Dewey Decimal Classification
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Classification:
DDC: 572.8 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 21, Issue 8
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessmentZhang, Mei / Zhang, Xueying / Meng, Lingpeng / Li, Qingzhong / Li, Xiaoyan et al. | 2015
- 1
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Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2Vogt-Geisse, Stefan / Wu, Judy I-Chia / Schleyer, Paul v. R. / Schaefer, Henry F. III et al. | 2015
- 1
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Non-covalent functionalization of hexagonal boron nitride nanosheets with guanineAnota, E. Chigo / Tlapale, Y. / Villanueva, M. Salazar / Márquez, J. A. Rivera et al. | 2015
- 1
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A new exploration of the addition reaction of the silylenoid H2SiLiF with ethyleneZhang, Mingxia / Li, Wenzuo / Li, Qingzhong / Cheng, Jianbo et al. | 2015
- 1
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Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ringWang, Tianyi / Zheng, Chunmei / Liu, Yan / Gong, Xuedong / Xia, Mingzhu et al. | 2015
- 1
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A density functional theory study of CO oxidation on CuO1-x(111)Yang, Bing-Xing / Ye, Li-Ping / Gu, Hui-Jie / Huang, Jin-Hua / Li, Hui-Ying / Luo, Yong et al. | 2015
- 1
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Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional formKonieczny, Jan K. / Sokalski, W. Andrzej et al. | 2015
- 1
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Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosivesHuang, Huisheng / Li, Zhimin / Zhang, Tonglai / Zhang, Guoqing / Zhang, Fulan et al. | 2015
- 1
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Hydrogen abstraction mechanisms and reaction rates of toluene+NO3Ma, Yongmei / Su, Kehe / Zhang, Jin / Wang, Yanli / Wang, Xin / Liu, Yan et al. | 2015
- 1
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Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithmTian, Ye / Huang, Xiaoqiang / Zhu, Yushan et al. | 2015
- 1
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π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquidsDu, Dongmei / Fu, Aiping / Qin, Mei / Zhou, Zheng-Yu / Zhu, Xiao et al. | 2015
- 1
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Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approachDargent, D. / Zins, E. L. / Madebène, B. / Alikhani, M. E. et al. | 2015
- 1
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Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniaeLi, Fengxue / Xu, Dingguo et al. | 2015
- 1
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Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in EnterobacteriaceaeShahverdi, Ahmad R. / Mirzaie, Sako / Rafii, Fatemeh / Kakavand, Marjan / Foroumadi, Alireza et al. | 2015
- 1
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Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cellsJin, Ruifa et al. | 2015
- 1
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Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanineKoyambo-Konzapa, Steve Jonathan / Minguirbara, Alain / Nsangou, Mama et al. | 2015
- 1
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Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategyChaudhry, Aijaz Rasool / Ahmed, R. / Irfan, Ahmad / Shaari, A. / Isa, Ahmad Radzi Mat / Muhammad, Shabbir / Al-Sehemi, Abdullah G. et al. | 2015
- 1
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In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activityTomar, Jyoti Singh et al. | 2015
- 1
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The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum modelRezende, Marcos Caroli / Domínguez, Moisés et al. | 2015
- 1
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Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motifMorales-Quintana, Luis / Moya-León, María Alejandra / Herrera, Raúl et al. | 2015
- 1
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Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysisLi, Wu / Zhu, Yan-ming / Wang, Geoff / Wang, Yang / Liu, Yu et al. | 2015
- 1
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Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and CuWarrier, M. / Pahari, P. / Chaturvedi, S. et al. | 2015
- 1
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Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculationsFredj, A. Ben / Day, G. M. et al. | 2015
- 1
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Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydesWang, Fen / Zhu, Shuhua / Meng, Qingxi / Yin, Hongzong et al. | 2015
- 1
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Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational studyDesai, Mittal L. / Si, Mrinal Kanti / Lo, Rabindranath / Ganguly, Bishwajit et al. | 2015
- 1
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Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)Li, Xinying / Geng, Zhen-duo et al. | 2015
- 1
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DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosionHan, Cheng / Zhang, Caili / Liu, Xinglong / Zhuang, Shengyi / Huang, Hui / Han, Peide / Wu, Xiaolei et al. | 2015
- 1
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G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic tablePereira, Douglas Henrique / Rocha, Carlos Murilo Romero / Morgon, Nelson Henrique / Custodio, Rogério et al. | 2015
- 1
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Antiradical capacity of ommochromesRomero, Yanet / Martínez, Ana et al. | 2015
- 1
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Free-radical scavenging by tryptophan and its metabolites through electron transfer based processesPérez-González, Adriana / Alvarez-Idaboy, Juan Raúl / Galano, Annia et al. | 2015
- 1
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Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical propertiesChen, Sa / Xu, Hong-Liang / Sun, Shi-Ling / Zhao, Liang / Su, Zhong-Min et al. | 2015
- 1
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Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrinChen, Fangjin / Xie, Ting / Yue, Yang / Qian, Shijun / Chao, Yapeng / Pei, Jianfeng et al. | 2015
- 1
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The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation studyZhao, Li / Zhang, Pupu / Long, Shiyang / Wang, Linlin / Tian, Pu et al. | 2015