Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 6

Results: 55

Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2241-5

By:

El-Shishtawy, Reda;
Asiri, Abdullah;
Aziz, Saadullah;
Elroby, Shaaban

Publication type:

Article

Ab initio analysis on the interaction of CO binding to peracetated D-glucopyranose.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2259-8

By:

Honghong, Chang;
Congcong, Yang;
Xing, Li;
Wenlong, Wei;
Xianyong, Pang;
Yan, Qiao

Publication type:

Article

Menshutkin reaction between DABCO and benzyfluoride/fluorodiphenylmethane: a mechanistic study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2265-x

By:

Singh, Amritpal;
Goel, Neetu

Publication type:

Article

Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride ( h-BN) sheet with nitrogen vacancies by NO molecules.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2307-4

By:

Feng, Jing-wen;
Liu, Yue-Jie;
Zhao, Jing-xiang

Publication type:

Article

All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2287-4

By:

Khrenova, Maria;
Nemukhin, Alexander;
Grigorenko, Bella;
Wang, Peng;
Zhang, Jian-Ping

Publication type:

Article

Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO).

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2261-1

By:

Wang, Tianyi;
Zheng, Chunmei;
Yang, Junqing;
Zhang, Xueli;
Gong, Xuedong;
Xia, Mingzhu

Publication type:

Article

Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2264-y

By:

Qi, Yuanyuan;
Zhu, Rongxiu;
Zhang, Dongju

Publication type:

Article

Analyses of cobalt-ligand and potassium-ligand bond lengths in metalloproteins: trends and patterns.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2271-z

By:

Brás, Natércia;
Ribeiro, António;
Oliveira, Marina;
Paixão, Nathália;
Tamames, Juan;
Fernandes, Pedro;
Ramos, Maria

Publication type:

Article

Mechanistic details for anthraniloyl transfer in PqsD: the initial step in HHQ biosynthesis.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2255-z

By:

Hutter, Michael;
Brengel, Christian;
Negri, Matthias;
Henn, Claudia;
Zimmer, Christina;
Hartmann, Rolf;
Empting, Martin;
Steinbach, Anke

Publication type:

Article

CO, CO and H adsorption on ZnO, CeO, and ZnO/CeO surfaces: DFT simulations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2270-0

By:

Reimers, Walter;
Baltanás, Miguel;
Branda, María

Publication type:

Article

Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2292-7

By:

Mizushima, Tatsuroh;
Sugimoto, Takuya;
Kasumi, Tomoyo;
Araki, Kohta;
Kobayashi, Hiroshi;
Kurita, Noriyuki

Publication type:

Article

REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2283-8

By:

Jani, Vinod;
Sonavane, Uddhavesh;
Joshi, Rajendra

Publication type:

Article

AllerTOP v.2-a server for in silico prediction of allergens.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2278-5

By:

Dimitrov, Ivan;
Bangov, Ivan;
Flower, Darren;
Doytchinova, Irini

Publication type:

Article

DFT and MD study of the divalent-cation-mediated interaction of ochratoxin A with DNA nucleosides.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2274-9

By:

Motyčka, Jozef;
Mach, Pavel;
Melicherčík, Milan;
Urban, Jan

Publication type:

Article

CdS nanoclusters doped with divalent atoms.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2227-3

By:

Jimenez-Izal, Elisa;
Azpiroz, Jon;
Gupta, Riti;
Matxain, Jon;
Ugalde, Jesus

Publication type:

Article

Franck-Condon factors using supervised artificial neural networks. I. The CF cation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2300-y

By:

Sandoval, Lourdes;
Amero, José;
Vazquez, Gabriel;
Palma, Alejandro

Publication type:

Article

NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2293-6

By:

Dubrovay, Zsófia;
Szalay, Péter

Publication type:

Article

Virtual screening of traditional Chinese medicine (TCM) database: identification of fragment-like lead molecules for filariasis target asparaginyl-tRNA synthetase.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2266-9

By:

Arya, Hemant;
Coumar, Mohane

Publication type:

Article

Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2311-8

By:

Yan, KeFeng;
Li, XiaoSen;
Xu, ChunGang;
Lv, QiuNan;
Ruan, XuKe

Publication type:

Article

Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in HN∙∙∙XCN∙∙∙SF and HN∙∙∙XCN∙∙∙SO complexes (X = F, Cl, Br and I)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2291-8

By:

Esrafili, Mehdi;
Vakili, Mahshad

Publication type:

Article

Quartic canonical force field in curvilinear internal coordinates for XY ( D) molecules. The case of the BH molecule.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2222-8

By:

Ródenas, Consuelo;
Quesada, Juana;
Torres, Emilio;
González, Juan

Publication type:

Article

Mechanistic exploration of the catalytic cycles for the CO oxidation by O over FeO application of the energetic span model.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2301-x

By:

Wang, Huan-Jiang;
Wang, Yong-cheng

Publication type:

Article

Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2224-6

By:

Profeta, Mariela;
Romero, Jorge;
Jorge, Nelly;
Grand, André;
Hernández-Laguna, Alfonso

Publication type:

Article

On the large σ-hyperconjugation in alkanes and alkenes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2228-2

By:

Wu, Judy;
Wang, Changwei;
McKee, William;
von Ragué Schleyer, Paul;
Wu, Wei;
Mo, Yirong

Publication type:

Article

Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2229-1

By:

Quesada-Moreno, María;
Avilés-Moreno, Juan;
Márquez-García, A.;
López-González, Juan

Publication type:

Article

DFT investigation of the mismatched base pairs (T-Hg-T), (U-Hg-U), d(T-Hg-T), and d(U-Hg-U).

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2303-8

By:

Marino, Tiziana

Publication type:

Article

Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2302-9

By:

Larabi, Rezika;
Abtouche, Soraya;
Brahimi, Meziane

Publication type:

Article

Computational evaluation of factors governing catalytic 2-keto acid decarboxylation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2310-9

By:

Wu, Di;
Yue, Dajun;
You, Fengqi;
Broadbelt, Linda

Publication type:

Article

Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2305-6

By:

Yao, Jun;
Wang, Yong-Ming;
Pan, Qing-Jiang;
Guo, Yuan-Ru;
Zhang, Hong-Xing

Publication type:

Article

An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2258-9

By:

Demir, Serkan;
Yilmaz, Hakan;
Dilimulati, Maowulidan;
Andaç, Müberra

Publication type:

Article

Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2262-0

By:

Begum, Samiyara;
Subramanian, Ranga

Publication type:

Article

Fingerprints in IR OH vibrational spectra of HO clusters from different H-bond conformations by means of quantum-chemical computations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2281-x

By:

Liu, Yuan;
Ojamäe, Lars

Publication type:

Article

Intermediate electrostatic field for the elongation method.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2277-6

By:

Kuźniarowicz, Piotr;
Liu, Kai;
Aoki, Yuriko;
Gu, Feng;
Stachowicz, Anna;
Korchowiec, Jacek

Publication type:

Article

Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2294-5

By:

Elkechai, Aziz;
Kias, Farida;
Talbi, Fazia;
Boucekkine, Abdou

Publication type:

Article

Aromaticity of azines through dyotropic double hydrogen transfer reaction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2304-7

By:

Maria;
Hanif, Muhammad;
Mahmood, Tariq;
Ludwig, Ralf;
Ayub, Khurshid

Publication type:

Article

A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2269-6

By:

Kayi, Hakan

Publication type:

Article

Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2267-8

By:

Wang, Hua;
Zhang, Heng;
Yuan, Shiling;
Liu, Chengbu;
Xu, Zhen

Publication type:

Article

Geometric consequences of electron delocalization for adenine tautomers in aqueous solution.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2234-4

By:

Raczyńska, Ewa;
Makowski, Mariusz

Publication type:

Article

Mutatomics analysis of the systematic thermostability profile of Bacillus subtilis lipase A.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2257-x

By:

Tian, Feifei;
Yang, Cao;
Wang, Congcong;
Guo, Tailin;
Zhou, Peng

Publication type:

Article

Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2312-7

By:

Mach, Pavel;
Budzák, Šimon;
Juhász, György;
Medveď, Miroslav;
Kyseľ, Ondrej

Publication type:

Article

A study of interaction potentials for H adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2194-8

By:

Lerario, Marco;
Magalhães, Alexandre

Publication type:

Article

Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2290-9

By:

Grand, André;
Jorge, Nelly;
Morell, Christophe;
Cadet, Jean;
Eriksson, Leif

Publication type:

Article

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2175-y

By:

Olmo, Lourdes;
Morera-Boado, Cercis;
López, Rafael;
García de la Vega, José

Publication type:

Article

Atom-based 3D-QSAR, molecular docking and molecular dynamics simulation assessment of inhibitors for thyroid hormone receptor α and β.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2286-5

By:

Gupta, Manish;
Misra, Krishna

Publication type:

Article

Interaction of β-cyclodextrin as catalyst with acetophenone in asymmetric reaction: a theoretical survey.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2268-7

By:

Wan, Yali;
Wang, Xueye;
Liu, Na

Publication type:

Article

Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2273-x

By:

Mikulskis, Paulius;
Genheden, Samuel;
Ryde, Ulf

Publication type:

Article

Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2282-9

By:

Ji, Jiannan;
Meng, Decheng;
Zhang, Xueying;
Meng, Lingpeng;
Zeng, Yanli

Publication type:

Article

Structures of TraI in solution.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2308-3

By:

Clark, Nicholas;
Raththagala, Madushi;
Wright, Nathan;
Buenger, Elizabeth;
Schildbach, Joel;
Krueger, Susan;
Curtis, Joseph

Publication type:

Article

Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2263-z

By:

Torrens, Francisco;
Castellano, Gloria

Publication type:

Article

Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2254-0

By:

Vega-Teijido, Mauricio;
Chamy Maluf, Sarah;
Bonturi, Camila;
Sambrano, Julio;
Ventura, Oscar

Publication type:

Article