Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 8

Results: 49

[(BOH)M]( n = 1, 2;M = Cu, Ag, Au): a new class of metal-cation complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3219, doi. 10.1007/s00894-013-1846-4

By:

Li, Da-Zhi;
Dong, Chen-Chu;
Zhang, Shi-Guo

Publication type:

Article

Relation between topology and stability of bent titanocenes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2955, doi. 10.1007/s00894-013-1817-9

By:

Lima dos Santos, Hugo;
L. Pontes, Daniel;
Firme, Caio

Publication type:

Article

Electron-induced reductive debromination of 2,3,4-tribromodiphenyl ether: a computational study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3333, doi. 10.1007/s00894-013-1868-y

By:

Luo, Jin;
Hu, Jiwei;
Zhuang, Yuan;
Wei, Xionghui;
Huang, Xianfei

Publication type:

Article

Zwitterionic conformers of pyrrolysine and their interactions with metal ions-a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2981, doi. 10.1007/s00894-013-1829-5

By:

Das, Gunajyoti

Publication type:

Article

Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3447, doi. 10.1007/s00894-013-1850-8

By:

Ai, Hongqi;
Liu, Jingjing;
Chan, Kwaichow

Publication type:

Article

Comparative theoretical studies of energetic pyrazole-pyridine derivatives.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3403, doi. 10.1007/s00894-013-1869-x

By:

Zhao, Guo-zheng;
Lu, Ming

Publication type:

Article

Rational synthesis of pindolol imprinted polymer by non-covalent protocol based on computational approach.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3385, doi. 10.1007/s00894-013-1856-2

By:

Tadi, Kiran;
Motghare, Ramani

Publication type:

Article

Degradation of polyvinyl alcohol under mechanothermal stretching.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3245, doi. 10.1007/s00894-013-1828-6

By:

Cristancho, Dahiyana;
Zhou, Yan;
Cooper, Rodrigo;
Huitink, David;
Aksoy, Funda;
Liu, Zhi;
Liang, Hong;
Seminario, Jorge

Publication type:

Article

Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3397, doi. 10.1007/s00894-013-1874-0

By:

Dobosz, Robert;
Gawinecki, Ryszard

Publication type:

Article

Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3307, doi. 10.1007/s00894-013-1864-2

By:

Liao, Meng-Sheng;
Huang, Ming-Ju;
Watts, John

Publication type:

Article

Structures and stabilities of ScB ( n = 1-12) clusters: an ab initio investigation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3255, doi. 10.1007/s00894-013-1860-6

By:

Jia, Jianfeng;
Ma, Lijuan;
Wang, Jian-Feng;
Wu, Hai-Shun

Publication type:

Article

Proteasomal cleavage site prediction of protein antigen using BP neural network based on a new set of amino acid descriptor.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3045, doi. 10.1007/s00894-013-1827-7

By:

Wang, Yuanqiang;
Lin, Yong;
Shu, Mao;
Wang, Rui;
Hu, Yong;
Lin, Zhihua

Publication type:

Article

Structural transitions in mixed ternary noble gas clusters.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3119, doi. 10.1007/s00894-013-1847-3

By:

Wu, Xia;
Sun, Yan;
Gao, Yin-Chun;
Wu, Gen-Hua

Publication type:

Article

High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3077, doi. 10.1007/s00894-013-1826-8

By:

Wang, Congzhi;
Zhang, Xiuhui;
Bai, Yang;
Gao, Fengxin;
Li, Qianshu

Publication type:

Article

Density functional theory investigation of cocaine water complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3411, doi. 10.1007/s00894-013-1866-0

By:

Senthilkumar, Lakshmipathi;
Umadevi, Palanivel;
Nithya, Kumaranathapuram;
Kolandaivel, Ponmalai

Publication type:

Article

Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3095, doi. 10.1007/s00894-013-1838-4

By:

Alparone, Andrea

Publication type:

Article

Structural and energetic properties of canonical and oxidized telomeric complexes studied by molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3339, doi. 10.1007/s00894-013-1859-z

By:

Czeleń, Przemysław;
Cysewski, Piotr

Publication type:

Article

Gene identification and comparative molecular modeling of a Trypanosoma rangeli major surface protease.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3053, doi. 10.1007/s00894-013-1834-8

By:

Calixto, Paulo;
Bitar, Mainá;
Ferreira, Keila;
Abrahão, Odonírio;
Lages-Silva, Eliane;
Franco, Glória;
Ramírez, Luis;
Pedrosa, André

Publication type:

Article

Quantum-chemical studies on thermodynamic feasibility of 1-methyl-2,4,5-trinitroimidazole processes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3027, doi. 10.1007/s00894-013-1837-5

By:

Jadhav, Pandurang;
Sarangapani, Radhakrishnan;
Ghule, Vikas;
Prasanth, Hima;
Pandey, Raj

Publication type:

Article

Comparison of gas phase intrinsic properties of cytosine and thymine nucleobases with their O-alkyl adducts: different hydrogen bonding preferences for thymine versus O-alkyl thymine.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2993, doi. 10.1007/s00894-013-1813-0

By:

Aliakbar Tehrani, Zahra;
Fattahi, Alireza

Publication type:

Article

Tunable differential conductance of single wall C/BN nanotube heterostructure.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2965, doi. 10.1007/s00894-013-1823-y

By:

Xiao, Huaping;
Zhang, Chuanxiao;
Zhang, Kaiwang;
Sun, Lizhong;
Zhong, Jianxin

Publication type:

Article

Incomplete mixing versus clathrate-like structures: A molecular view on hydrophobicity in methanol-water mixtures.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3427, doi. 10.1007/s00894-013-1857-1

By:

Benson, Sven;
Pleiss, Jürgen

Publication type:

Article

Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3233, doi. 10.1007/s00894-013-1853-5

By:

Ha, Nguyen;
Huyen, Ngo;
Cam, Le

Publication type:

Article

Theoretical studies of energetic nitrogen-rich ionic salts composed of substituted 5-nitroiminotetrazolate anions and various cations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3103, doi. 10.1007/s00894-013-1830-z

By:

Xiang, Fang;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3325, doi. 10.1007/s00894-013-1863-3

By:

Guo, Yuan-Ru;
Zhou, Xin;
Pan, Qing-Jiang

Publication type:

Article

Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3135, doi. 10.1007/s00894-013-1843-7

By:

Wang, Fang-ping;
Zhan, Guo-ping;
Jiang, Yu-ren;
Guo, Jing-nan;
Yin, Zhi-gang;
Feng, Rui

Publication type:

Article

Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2971, doi. 10.1007/s00894-013-1821-0

By:

Ghemtio, Leo;
Muzet, Nicolas

Publication type:

Article

Insight into the 3D structure of ADP-glucose pyrophosphorylase from rice ( Oryza sativa L.).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3351, doi. 10.1007/s00894-013-1851-7

By:

Dawar, Chhavi;
Jain, Sunita;
Kumar, Sudhir

Publication type:

Article

Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3087, doi. 10.1007/s00894-013-1839-3

By:

Hu, Shiyuan;
Yu, Haijing;
Liu, Yongjuan;
Xue, Tian;
Zhang, Huabei

Publication type:

Article

A large gap opening of graphene induced by the adsorption of CO on the Al-doped site.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3007, doi. 10.1007/s00894-013-1832-x

By:

Peyghan, Ali;
Noei, Maziar;
Tabar, Mohammad

Publication type:

Article

Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3165, doi. 10.1007/s00894-013-1842-8

By:

Prajongtat, Pongthep;
Phromyothin, Darinee;
Hannongbua, Supa

Publication type:

Article

Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3187, doi. 10.1007/s00894-013-1849-1

By:

Saíz-Urra, Liane;
Pérez, Miguel;
Froeyen, Matheus

Publication type:

Article

DFT studies of the conversion of four mesylate esters during reaction with ammonia.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3015, doi. 10.1007/s00894-013-1835-7

By:

Nowacki, Andrzej;
Sikora, Karol;
Dmochowska, Barbara;
Wiśniewski, Andrzej

Publication type:

Article

Density functional study of structural and electronic properties of small binary BeCu ( n + m = 2∼7) clusters.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3065, doi. 10.1007/s00894-013-1831-y

By:

Li, Si-Cheng;
Li, Ying;
Wu, Di;
Li, Zhi-Ru

Publication type:

Article

Synthesis and biological evaluation of cationic fullerene quinazolinone conjugates and their binding mode with modeled Mycobacterium tuberculosis hypoxanthine-guanine phosphoribosyltransferase enzyme.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3201, doi. 10.1007/s00894-013-1820-1

By:

Patel, Manishkumar;
Kumar, Sivakumar;
Valand, Nikunj;
Jasrai, Yogesh;
Menon, Shobhana

Publication type:

Article

A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor CH, CH or CH.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3153, doi. 10.1007/s00894-013-1840-x

By:

Guo, Jian-feng;
Shi, Wen-jing;
Ren, Fu-de;
Cao, Duan-lin;
Zhang, Yuan-sheng

Publication type:

Article

Sequence and structural investigation of a novel psychrophilic α-amylase from Glaciozyma antarctica PI12 for cold-adaptation analysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3369, doi. 10.1007/s00894-013-1861-5

By:

Ramli, Aizi;
Azhar, Mohd;
Shamsir, Mohd;
Rabu, Amir;
Murad, Abdul;
Mahadi, Nor;
Md. Illias, Rosli

Publication type:

Article

A Gaussian-3 theoretical study of the alkylthio radicals and their anions: structures, thermochemistry, and electron affinities.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3225, doi. 10.1007/s00894-013-1855-3

By:

Gao, Aifang;
Liang, Xuli;
Li, Luhua;
Cui, Jinghua

Publication type:

Article

Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2925, doi. 10.1007/s00894-013-1873-1

By:

Sánchez-Ochoa, Francisco;
Guerrero-Sánchez, Jonathan;
Canto, Gabriel;
Cocoletzi, Gregorio;
Takeuchi, Noboru

Publication type:

Article

Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2945, doi. 10.1007/s00894-013-1825-9

By:

Wu, Qiong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

Computational insights into the binding modes of Sr-Rex with cofactor NADH/NAD and operator DNA.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3143, doi. 10.1007/s00894-013-1848-2

By:

Chu, Yanyan;
Li, Weihua;
Wang, Jianfeng;
Liu, Guixia;
Tang, Yun

Publication type:

Article

Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3127, doi. 10.1007/s00894-013-1852-6

By:

Ahangari, Morteza;
Fereidoon, Abdolhosein;
Ganji, Masoud

Publication type:

Article

Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3437, doi. 10.1007/s00894-013-1845-5

By:

Jin, Jun-Ling;
Li, Hai-Bin;
Lu, Tian;
Duan, Yu-Ai;
Geng, Yun;
Wu, Yong;
Su, Zhong-Min

Publication type:

Article

Mechanisms on inhibition of polyethylene electrical tree aging: a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3035, doi. 10.1007/s00894-013-1814-z

By:

Zhang, Hui;
Shang, Yan;
Zhao, Hong;
Han, Baozhong;
Li, Zesheng

Publication type:

Article

Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3271, doi. 10.1007/s00894-013-1854-4

By:

Abhilash, Joseph;
Dileep, Kalarickal;
Palanimuthu, Muthusamy;
Geethanandan, Krishnan;
Sadasivan, Chittalakkotu;
Haridas, Madhathilkovilakath

Publication type:

Article

Theoretical investigation of the gas-phase reactions of CFClC(O)OCH with the hydroxyl radical and the chlorine atom at 298 K.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3263, doi. 10.1007/s00894-013-1865-1

By:

Mishra, Bhupesh;
Chakrabartty, Arup;
Deka, Ramesh

Publication type:

Article

Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3175, doi. 10.1007/s00894-013-1836-6

By:

Kumar, Vipin;
Kishor, Shyam;
Ramaniah, Lavanya

Publication type:

Article

A theoretical investigation on the proton transfer tautomerization mechanisms of 2-thioxanthine within microsolvent and long range solvent.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3279, doi. 10.1007/s00894-013-1858-0

By:

Ren, Hong-Jiang;
Su, Ke-He;
Liu, Yan;
Li, Xiao-Jun;
Xiao, Jun;
Wang, Yan-Li

Publication type:

Article

Computational comparison of the kinetic stabilities of diamino- and diamidocarbenes in the 1,2-H shift reaction.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2935, doi. 10.1007/s00894-013-1818-8

By:

Lai, Chin-Hung

Publication type:

Article