Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 6

Results: 29

Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2714-1

By:

Wang, Chih-Hao;
Fang, Te-Hua;
Cheng, Po-Chien;
Chiang, Chia-Chin;
Chao, Kuan-Chi

Publication type:

Article

Comparative evaluation of several docking tools for docking small molecule ligands to DC-SIGN.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2713-2

By:

Jug, Gregor;
Anderluh, Marko;
Tomašič, Tihomir

Publication type:

Article

Ligand effects due to resonance character in LAuCCH− (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2710-5

By:

Zhang, Guiqiu;
Wang, Hui;
Yue, Huanjing;
Li, Hong;
Zhang, Shengnan;
Fu, Lei

Publication type:

Article

Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2709-y

By:

Adeyinka, Adedapo S.;
Cukrowski, Ignacy

Publication type:

Article

Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2707-0

By:

Gao, Zhengyang;
Lv, Shaokun;
Yang, Weijie;
Yang, Pengfei;
Ji, Shuo;
Meng, Xinxin

Publication type:

Article

TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2706-1

By:

Bakhouche, Kahina;
Dhaouadi, Zoubeida;
Lahmar, Souad;
Hammoutène, Dalila

Publication type:

Article

Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2702-5

By:

Lin, Lin;
Yang, Jucai

Publication type:

Article

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2698-x

By:

Henao-Holguín, Laura Verónica;
Basiuk, Vladimir A.

Publication type:

Article

Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2696-z

By:

Kumar, Kapil;
Patel, Krunal;
Agrawal, D C;
Khire, J M

Publication type:

Article

Towards thermally stable cyclophanediene-dihydropyrene photoswitches.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2695-0

By:

Khan, Nasir;
Sheikh, Nadeem S.;
Khan, Ather F.;
Ludwig, Ralf;
Mahmood, Tariq;
Rehman, Wajid;
Al-Faiyz, Yasair S. S.;
Ayub, Khurshid

Publication type:

Article

Structures, stability, and electronic properties of novel superalkali-halogen clusters.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2693-2

By:

Srivastava, Ambrish Kumar;
Misra, Neeraj

Publication type:

Article

Comparative modeling of hypothetical amyloid pores based on cylindrin.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2691-4

By:

Zulpo, Magdalena;
Kotulska, Malgorzata

Publication type:

Article

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2690-5

By:

Morales-Bayuelo, Alejandro;
Matute, Ricardo A.;
Caballero, Julio

Publication type:

Article

Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2689-y

By:

Garcia, Ricardo D’A.;
Maltarollo, Vinícius G.;
Honório, Káthia M.;
Trossini, Gustavo H. G.

Publication type:

Article

Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2+ cationic dimer: one-face dehydrogenation versus flip dehydrogenation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2687-0

By:

Ma, Jun;
Li, Rong;
Ma, Xi-long;
Zhu, Kai-li;
Geng, Zhi-yuan

Publication type:

Article

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2686-1

By:

Srinivasadesikan, V.;
Raghunath, P.;
Lin, M. C.

Publication type:

Article

Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2685-2

By:

Ueno, Leonardo T.;
Kiohara, Valéria O.;
Ferrão, Luiz F. A.;
Pelegrini, Marina;
Roberto-Neto, Orlando;
Machado, Francisco B. C.

Publication type:

Article

Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2684-3

By:

J, Meena Devi

Publication type:

Article

Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2661-x

By:

Tsipis, Athanassios C.;
Gkarbounis, Dimitrios N.

Publication type:

Article

The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2649-6

By:

Tapia, A.;
Villanueva, C.;
Peón-Escalante, R.;
Quintal, R.;
Medina, J.;
Peñuñuri, F.;
Avilés, F.

Publication type:

Article

Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2700-7

By:

Baoqian Chi;
Yi Liu;
Xiaowu Li;
Jingcheng Xu;
Xuming Qin;
Chen Sun;
Chenghao Bai;
Xinluo Zhao

Publication type:

Article

A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2699-9

By:

Fu-de Ren;
Duan-lin Cao;
Wen-jing Shi;
Min You;
Man Li

Publication type:

Article

A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2681-6

By:

Zhuo Yang;
Yingtao Liu;
Zhaoqiang Chen;
Zhijian Xu;
Jiye Shi;
Kaixian Chen;
Weiliang Zhu

Publication type:

Article

Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F2CSe•••NH3•••HX.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2701-6

By:

Xin Guo;
Qingzhong Li

Publication type:

Article

A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2697-y

By:

Cuicui Liu;
Yanli Zeng;
Xiaoyan Li;
Lingpeng Meng;
Xueying Zhang

Publication type:

Article

Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2688-z

By:

Ju Xie;
Xuesong Chen;
Zhiling Huang;
Tongfei Zuo

Publication type:

Article

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2692-3

By:

Margraf, Johannes T.;
Hennemann, Matthias;
Meyer, Bernd;
Clark, Timothy

Publication type:

Article

Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2683-4

By:

Baryshnikov, Gleb;
Karaush, Nataliya;
Valiev, Rashid;
Minaev, Boris

Publication type:

Article

Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2669-2

By:

Treesuwan, Witcha;
Suramitr, Songwut;
Hannongbua, Supa

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 6

Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys.

Comparative evaluation of several docking tools for docking small molecule ligands to DC-SIGN.

Ligand effects due to resonance character in LAuCCH<sup>−</sup> (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis.

Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien.

Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system.

TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media.

Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities.

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes.

Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations.

Towards thermally stable cyclophanediene-dihydropyrene photoswitches.

Structures, stability, and electronic properties of novel superalkali-halogen clusters.

Comparative modeling of hypothetical amyloid pores based on cylindrin.

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.

Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile.

Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni<sub>2</sub><sup>+</sup> cationic dimer: one-face dehydrogenation versus flip dehydrogenation.

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

Comparative study of small boron, silicon and germanium clusters: B<sub>m</sub>Si<sub>n</sub> and B<sub>m</sub>Ge<sub>n</sub> (m + n = 2–4)

Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water.

Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT.

The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis.

Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study.

A theoretical prediction of the possible trigger linkage of CH<sub>3</sub>NO<sub>2</sub> and NH<sub>2</sub>NO<sub>2</sub> in an external electric field.

A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.

Dual functions of Lewis acid and base of Se in F<sub>2</sub>C=Se and their interplay in F<sub>2</sub>CSe•••NH<sub>3</sub>•••HX.

A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds.

Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins.

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions.

Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization.

Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies.