Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 3

Results: 30

Water-assisted isomerization of the [H, C, N, O] system.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2628-y

By:

Cao, Jia;
Wang, Zhi Xiang;
Gao, Lou Jun;
Fu, Feng

Publication type:

Article

Structural prediction of a novel laminarinase from the psychrophilic Glaciozyma antarctica PI12 and its temperature adaptation analysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2617-1

By:

Parvizpour, Sepideh;
Razmara, Jafar;
Jomah, Ashraf Fadhil;
Shamsir, Mohd Shahir;
Illias, Rosli Mohd

Publication type:

Article

Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2609-1

By:

Lipska, Agnieszka G.;
Sieradzan, Adam K.;
Krupa, Paweł;
Mozolewska, Magdalena A.;
D’Auria, Sabato;
Liwo, Adam

Publication type:

Article

On the intrinsic reactivity index for electrophilicity/nucleophilicity responses.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2608-2

By:

Chamorro, Eduardo;
Melin, Junia

Publication type:

Article

Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2607-3

By:

Ansari, R.;
Mirnezhad, M.;
Hosseinzadeh, M.

Publication type:

Article

The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2606-4

By:

Berski, Slawomir;
Gordon, Agnieszka J.;
Ciunik, Leszek Zbigniew

Publication type:

Article

The structure of adsorbed cyclic chains.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2605-5

By:

Kuriata, Aleksander;
Sikorski, Andrzej

Publication type:

Article

Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2603-7

By:

Zhang, Jinli;
Gu, Jintao;
Han, You;
Li, Wei;
Gan, Zhongxue;
Gu, Junjie

Publication type:

Article

Theoretical investigation of the asymmetric molecular harmonic emission and the attosecond pulse generation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2601-9

By:

Feng, Li-Qiang;
Liu, Hang

Publication type:

Article

New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2600-x

By:

Morales-Bayuelo, Alejandro;
Caballero, Julio

Publication type:

Article

Binding properties of SUMO-interacting motifs (SIMs) in yeast.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2597-1

By:

Jardin, Christophe;
Horn, Anselm H. C.;
Sticht, Heinrich

Publication type:

Article

Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,01.3]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2594-4

By:

Zeroual, Abdellah;
Benharref, Ahmed;
El Hajbi, Abdeslam

Publication type:

Article

Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2588-2

By:

Liu, Yingzhe;
Yu, Tao;
Lai, Weipeng;
Kang, Ying;
Ge, Zhongxue

Publication type:

Article

Mathematical modeling and physical reality in noncovalent interactions.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2585-5

By:

Politzer, Peter;
Murray, Jane S.;
Clark, Timothy

Publication type:

Article

Mono and digallium selenide clusters as potential superhalogens.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-014-2555-3

By:

Seeburrun, Neelum;
Archibong, Edet F.;
Ramasami, Ponnadurai

Publication type:

Article

Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a “tetrel-hydride” interaction.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2614-4

By:

Esrafili, Mehdi D.;
Mohammadian-Sabet, Fariba

Publication type:

Article

Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2604-6

By:

Kocakaya, Safak Özhan;
Turgut, Yılmaz;
Pirinççioglu, Necmettin

Publication type:

Article

Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2595-3

By:

Srivastava, Anurag;
Bhat, Chetan;
Jain, Sumit Kumar;
Mishra, Pankaj Kumar;
Brajpuriya, Ranjeet

Publication type:

Article

A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2590-8

By:

Mohsenzadeh, Abas;
Richards, Tobias;
Bolton, Kim

Publication type:

Article

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2596-2

By:

Fang Wang;
Kun Cao;
Yi Wu;
Patzke, Greta R.;
Ying Zhou

Publication type:

Article

Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-014-2554-4

By:

Noorjahan, Abolfazl;
Choi, Phillip

Publication type:

Article

Does single-electron chalcogen bond exist? Some theoretical insights.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2613-5

By:

Esrafili, Mehdi D.;
Mohammadian-Sabet, Fariba

Publication type:

Article

A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2612-6

By:

Yi Fang;
An Yong Li;
Fei Yan Ma

Publication type:

Article

Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2589-1

By:

Matczak, Piotr;
Wojtulewski, Sławomir

Publication type:

Article

N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2587-3

By:

Jezierska, Aneta

Publication type:

Article

On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2599-z

By:

Przybyłek, Maciej;
Cysewski, Piotr;
Pawelec, Maciej;
Ziółkowska, Dorota;
Kobierski, Mirosław

Publication type:

Article

A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2592-6

By:

Jasiński, Radomir;
Kącka, Agnieszka

Publication type:

Article

A topical collection on the occasion of Tim Clark’s 65th birthday

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2618-0

By:

Lanig, Harald;
Jäger, Christof M.;
Shubina, Tatyana

Publication type:

Article

Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2586-4

By:

Paul, Paulomi;
Chowdhury, Abhishek;
Talukdar, Anupam;
Choudhury, Manabendra

Publication type:

Article

Theoretical study of interactions between electron-deficient arenes and coinage metal anions.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2584-6

By:

Chen, Yishan;
Wang, Fan

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 3

Water-assisted isomerization of the [H, C, N, O] system.

Structural prediction of a novel laminarinase from the psychrophilic Glaciozyma antarctica PI12 and its temperature adaptation analysis.

Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field.

On the intrinsic reactivity index for electrophilicity/nucleophilicity responses.

Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption.

The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism.

The structure of adsorbed cyclic chains.

Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field.

Theoretical investigation of the asymmetric molecular harmonic emission and the attosecond pulse generation.

New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function.

Binding properties of SUMO-interacting motifs (SIMs) in yeast.

Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,0<sup>1.3</sup>]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d)

Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement.

Mathematical modeling and physical reality in noncovalent interactions.

Mono and digallium selenide clusters as potential superhalogens.

Exploring σ-hole bonding in XH<sub>3</sub>Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH<sub>3</sub>) complexes: a “tetrel-hydride” interaction.

Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C <sub>1</sub> symmetry: experimental and theoretical approaches.

Electronic transport properties of BN sheet on adsorption of ammonia (NH<sub>3</sub>) gas.

A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces.

Electronic and optical properties of N-doped Bi<sub>2</sub>O<sub>3</sub> polymorphs for visible light-induced photocatalysis.

Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents.

Does single-electron chalcogen bond exist? Some theoretical insights.

A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl.

Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules

N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation.

A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study

A topical collection on the occasion of Tim Clark’s 65th birthday

Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design.

Theoretical study of interactions between electron-deficient arenes and coinage metal anions.