Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 7

Results: 25

Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H2SiAlCl3 with ethylene.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3010-4

By:

Zhang, Mingxia;
Li, Wenzuo;
Liu, Zhenbo;
Li, Qingzhong;
Cheng, Jianbo

Publication type:

Article

Computer-simulation-based selection of optimal monomer for imprinting of tri-O-acetyl adenosine in a polymer matrix: calculations for benzene solution.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3030-0

By:

Douhaya, Ya. V.;
Barkaline, V. V.;
Tsakalof, A.

Publication type:

Article

Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3028-7

By:

Xu, Bing;
Li, Qian-Shu;
Xie, Yaoming;
King, R. Bruce

Publication type:

Article

Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3008-y

By:

Bahrami, Homayoon;
Farhadi, Saeed;
Siadatnasab, Firouzeh

Publication type:

Article

Hydration effect on proton transfer in melamine−cyanuric acid complex.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3038-5

By:

Yan, Shihai;
Kang, Baotao;
Lee, Jin Yong;
Sun, Lixiang

Publication type:

Article

Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3037-6

By:

Mo, Lixin;
Zeng, Yanli;
Li, Xiaoyan;
Zhang, Xueying;
Meng, Lingpeng

Publication type:

Article

Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3036-7

By:

Morales-Bayuelo, Alejandro

Publication type:

Article

Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3033-x

By:

Zhang, Minhua;
Chen, Lihang;
Yang, Huaming;
Sha, Xijiang;
Ma, Jing

Publication type:

Article

Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3032-y

By:

Aslanzadeh, Saeed

Publication type:

Article

A method for fast safety screening of explosives in terms of crystal packing and molecular stability.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3031-z

By:

Hu, Xiaohua;
Chen, Nana;
Li, Weichen

Publication type:

Article

Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3026-9

By:

Demianenko, Pavlo;
Minisini, Benoît;
Ortelli, Gabriel;
Lamrani, Mouad;
Poncin-Epaillard, Fabienne

Publication type:

Article

Ligand binding to anti-cancer target CD44 investigated by molecular simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3029-6

By:

Nguyen, Tin Trung;
Tran, Duy Phuoc;
Pham Dinh Quoc Huy;
Hoang, Zung;
Carloni, Paolo;
Van Pham, Phuc;
Nguyen, Chuong;
Li, Mai Suan

Publication type:

Article

Comparative theoretical kinetics and thermodynamics study on high-energy insensitive explosive 1,1-diamino-2,2-dinitroethene synthesis.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3024-y

By:

Liu, Min-Hsien;
Liu, Chuan-Wen

Publication type:

Article

Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3023-z

By:

Gao, Zhengyang;
Yang, Weijie

Publication type:

Article

Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3022-0

By:

Venkataramanan, Natarajan Sathiyamoorthy

Publication type:

Article

Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase—a potential target to reduce Fusarium head blight disease.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3021-1

By:

Bresso, E.;
Leroux, V.;
Urban, M.;
Hammond-Kosack, K. E.;
Maigret, B.;
Martins, N. F.

Publication type:

Article

Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3019-8

By:

Wu, Gaoyin;
Gao, Xuejiao J.;
Jang, Joonkyung;
Gao, Xingfa

Publication type:

Article

Metal binding mediated conformational change of XPA protein:a potential cytotoxic mechanism of nickel in the nucleotide excision repair.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3017-x

By:

Hu, Jianping;
Hu, Ziheng;
Zhang, Yan;
Gou, Xiaojun;
Mu, Ying;
Wang, Lirong;
Xie, Xiang-Qun

Publication type:

Article

A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3016-y

By:

Yildiz, Cem Burak;
Azizoglu, Akin

Publication type:

Article

DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3012-2

By:

Behjatmanesh-Ardakani, R.;
Pourroustaei-Ardakani, F.;
Taghdiri, M.;
Kotena, Zahrabatoul Mosapour

Publication type:

Article

Modeling prepolymerization step of a serotonin imprinted polymer.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3018-9

By:

Gündeğer, Ersin;
Selçuki, Cenk;
Okutucu, Burcu

Publication type:

Article

Theoretical insights into the properties of amino acid ionic liquids in aqueous solution.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3009-x

By:

Zhu, Xueying;
Ai, Hongqi

Publication type:

Article

A comparison of X-ray and calculated structures of the enzyme MTH1.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 168, doi. 10.1007/s00894-016-3025-x

By:

Ryan, Hannah;
Carter, Megan;
Stenmark, Pål;
Stewart, James J. P.;
Braun-Sand, Sonja B.

Publication type:

Article

Effects of ionization on stability of 1-methylcytosine - DFT and PCM studies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3020-2

By:

Raczyńska, Ewa;
Michalec, Piotr;
Zalewski, Marcin;
Sapuła, Mariusz

Publication type:

Article

Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 7, p. 1, doi. 10.1007/s00894-016-3013-1

By:

Bae, Se;
Cho, Soo

Publication type:

Article

Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 7

Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H<sub>2</sub>SiAlCl<sub>3</sub> with ethylene.

Computer-simulation-based selection of optimal monomer for imprinting of tri-O-acetyl adenosine in a polymer matrix: calculations for benzene solution.

Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products.

Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study.

Hydration effect on proton transfer in melamine−cyanuric acid complex.

Chalcogen- and halogen-bonds involving SX<sub>2</sub> (X = F, Cl, and Br) with formaldehyde.

Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)

Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene.

Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies.

A method for fast safety screening of explosives in terms of crystal packing and molecular stability.

Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels.

Ligand binding to anti-cancer target CD44 investigated by molecular simulations.

Comparative theoretical kinetics and thermodynamics study on high-energy insensitive explosive 1,1-diamino-2,2-dinitroethene synthesis.

Effects of CO/CO<sub>2</sub>/NO on elemental lead adsorption on carbonaceous surfaces.

Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis.

Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase—a potential target to reduce Fusarium head blight disease.

Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities.

Metal binding mediated conformational change of XPA protein:a potential cytotoxic mechanism of nickel in the nucleotide excision repair.

A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study.

DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd<sup>2+</sup>: NBO, NEDA, and QTAIM analyses.

Modeling prepolymerization step of a serotonin imprinted polymer.

Theoretical insights into the properties of amino acid ionic liquids in aqueous solution.

A comparison of X-ray and calculated structures of the enzyme MTH1.

Effects of ionization on stability of 1-methylcytosine - DFT and PCM studies.

Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers.