Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 12

Results: 48

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5457, doi. 10.1007/s00894-013-2045-z

By:

Bernardo, Carlos E. P.;
Bauman, Nicholas P.;
Piecuch, Piotr;
Silva, Pedro J.

Publication type:

Article

Insight into the molecular mechanism about lowered dihydrofolate binding affinity to dihydrofolate reductase-like 1 (DHFRL1)

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5187, doi. 10.1007/s00894-013-2018-2

By:

Gao, Jian;
Cui, Wei;
Du, Yuguo;
Ji, Mingjuan

Publication type:

Article

Influence of quantum dots on the aromaticity of thiosalicylic acid.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5129, doi. 10.1007/s00894-013-1949-y

By:

Guan, Qiumei

Publication type:

Article

Coupling of mechanical and electronic properties of carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5237, doi. 10.1007/s00894-013-2019-1

By:

Cristancho, Dahiyana;
Benitez, Laura;
Seminario, Jorge M.

Publication type:

Article

Modeling the scavenging activity of ellagic acid and its methyl derivatives towards hydroxyl, methoxy, and nitrogen dioxide radicals.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5445, doi. 10.1007/s00894-013-2023-5

By:

Tiwari, Manish Kumar;
Mishra, Phool Chand

Publication type:

Article

A study of the solvent effect on the morphology of RDX crystal by molecular modeling method.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5397, doi. 10.1007/s00894-013-2033-3

By:

Chen, Gang;
Xia, Mingzhu;
Lei, Wu;
Wang, Fengyun;
Gong, Xuedong

Publication type:

Article

A refined parameterization of the analytical Cd–Zn–Te bond-order potential.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5469, doi. 10.1007/s00894-013-2004-8

By:

Ward, Donald K.;
Zhou, Xiaowang;
Wong, Bryan M.;
Doty, F. Patrick

Publication type:

Article

Mechanisms on electrical breakdown strength increment of polyethylene by aromatic carbonyl compounds addition: a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5429, doi. 10.1007/s00894-013-2028-0

By:

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

Publication type:

Article

Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5327, doi. 10.1007/s00894-013-2027-1

By:

Sevinçek, Resul;
Karabıyık, Hande;
Karabıyık, Hasan

Publication type:

Article

QM-MM simulations on p53-DNA complex: a study of hot spot and rescue mutants.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5545, doi. 10.1007/s00894-013-2042-2

By:

Koulgi, Shruti;
Achalere, Archana;
Sharma, Neeru;
Sonavane, Uddhavesh;
Joshi, Rajendra

Publication type:

Article

A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5515, doi. 10.1007/s00894-013-2047-x

By:

Zhang, Jing;
Wang, Zhijian;
Zhu, Zhenping

Publication type:

Article

A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F– interactions and electrostatic potential upon 1:2 (F–:N-(Hydroxymethyl)acetamide) ternary-system formation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5171, doi. 10.1007/s00894-013-2011-9

By:

Tian, Qing-ping;
Wang, Yan-hong;
Shi, Wen-jing;
song, Shu-qin;
Tang, Hai-fei

Publication type:

Article

In-silico screening of cancer associated mutation on PLK1 protein and its structural consequences.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5587, doi. 10.1007/s00894-013-2044-0

By:

Kamaraj, Balu;
Rajendran, Vidya;
Sethumadhavan, Rao;
Purohit, Rituraj

Publication type:

Article

Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5633, doi. 10.1007/s00894-013-2062-y

By:

Esrafili, Mehdi D.;
Mohammadian-Sabet, Fariba;
Esmailpour, Parvin;
Solimannejad, Mohammad

Publication type:

Article

Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5561, doi. 10.1007/s00894-013-2036-0

By:

Song, Deshou;
Xu, Hanhong;
Liu, Shuwen

Publication type:

Article

New insights into the stability of alkenes and alkynes, fluoro-substituted or not: a DFT, G4, QTAIM and GVB study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5267, doi. 10.1007/s00894-013-2022-6

By:

Silva de Freitas, Gutto Raffyson;
Firme, Caio Lima

Publication type:

Article

Penta- and heteropentadienyl ligands coordinated to beryllium.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5153, doi. 10.1007/s00894-013-2002-x

By:

Morales-Meza, Sharity;
Sanchez-Castro, M. Esther;
Sanchez, Mario

Publication type:

Article

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5343, doi. 10.1007/s00894-013-2021-7

By:

Gupta, Dinesh C.;
Bhat, Idris Hamid

Publication type:

Article

(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O)

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5601, doi. 10.1007/s00894-013-2041-3

By:

Zhao, Xingang;
Yu, Guangtao;
Huang, Xuri;
Chen, Wei;
Niu, Min

Publication type:

Article

A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5523, doi. 10.1007/s00894-013-2052-0

By:

Lai, Chin Hung

Publication type:

Article

Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5225, doi. 10.1007/s00894-013-1979-5

By:

Pagadala, Nataraj S.;
Bjorndahl, Trent C.;
Blinov, Nikolay;
Kovalenko, Andriy;
Wishart, David S.

Publication type:

Article

Random sequential adsorption of trimers and hexamers.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5423, doi. 10.1007/s00894-013-2031-5

By:

Cieśla, Michał;
Barbasz, Jakub

Publication type:

Article

Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5317, doi. 10.1007/s00894-013-2024-4

By:

Li, Huixing;
Chen, Maodu

Publication type:

Article

Prediction of thermodynamically reversible hydrogen storage reactions utilizing Ca–M(M = Li, Na, K)–B–H systems: a first-principles study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5135, doi. 10.1007/s00894-013-2012-8

By:

Guo, Yajuan;
Ren, Ying;
Wu, Haishun;
Jia, Jianfeng

Publication type:

Article

Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5377, doi. 10.1007/s00894-013-2026-2

By:

Sattayanon, Chanchai;
Kungwan, Nawee;
Punyodom, Winita;
Meepowpan, Puttinan;
Jungsuttiwong, Siriporn

Publication type:

Article

Stacking and hydrogen bond interactions between adenine and gallic acid.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5293, doi. 10.1007/s00894-013-2025-3

By:

Lorenzo, Isidro;
Graña, Ana M.

Publication type:

Article

Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5479, doi. 10.1007/s00894-013-2035-1

By:

Qiu, Yong-Qing;
Wang, Wen-Yong;
Ma, Na-Na;
Wang, Cun-Huan;
Zhang, Meng-Ying;
Zou, Hai-Yan;
Liu, Peng-Jun

Publication type:

Article

Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5245, doi. 10.1007/s00894-013-1994-6

By:

Burda, Jaroslav V.;
Futera, Zdeněk;
Chval, Zdeněk

Publication type:

Article

Investigation of the binding network of IGF-I on the cavity surface of IGFBP4.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5257, doi. 10.1007/s00894-013-2020-8

By:

Chen, Xin;
Zhu, Shuyan;
Duan, Danhui;
Wu, Tao;
Wang, Qi

Publication type:

Article

Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5387, doi. 10.1007/s00894-013-2034-2

By:

Lu, Tian;
Chen, Feiwu

Publication type:

Article

Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5407, doi. 10.1007/s00894-013-2030-6

By:

Sun, Yingxin;
Han, Sheng

Publication type:

Article

Probing the electronic structures and properties of neutral and charged arsenic sulfides (AsnS(−1,0,+1), n = 1–7) using Gaussian-3 theory.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5199, doi. 10.1007/s00894-013-2017-3

By:

Yang, Jucai;
Kang, Yali;
Wang, Xi;
Bai, Xue

Publication type:

Article

Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5143, doi. 10.1007/s00894-013-2013-7

By:

Wang, Hong-mei;
Liu, Yue-jie;
Wang, Hong-xia;
Zhao, Jing-xiang;
Cai, Qing-hai;
Wang, Xuan-zhang

Publication type:

Article

Structures, spectroscopic and thermodynamic properties of U2On (n = 0 ∼ 2, 4) molecules: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5569, doi. 10.1007/s00894-013-2037-z

By:

Li, Peng;
Niu, Wen-Xia;
Gao, Tao;
Wang, Fan;
Jia, Ting-Ting;
Meng, Da-Qiao;
Li, Gan

Publication type:

Article

Structure of Patt1 human proapoptotic histone acetyltransferase.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5533, doi. 10.1007/s00894-013-2043-1

By:

Jędrzejewski, Roch Paweł;
Kaźmierkiewicz, Rajmund

Publication type:

Article

Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an aqueous phase to organic phases with different dielectric constants.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5277, doi. 10.1007/s00894-013-2015-5

By:

Boda, A.;
Joshi, J. M.;
Ali, Sk. M.;
Shenoy, K. T.;
Ghosh, S. K.

Publication type:

Article

Molecular interactions of alcohols with zeolite BEA and MOR frameworks.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5611, doi. 10.1007/s00894-013-2048-9

By:

Stückenschneider, Kai;
Merz, Juliane;
Schembecker, Gerhard

Publication type:

Article

A DFT study on the thermal cracking of JP-10.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5355, doi. 10.1007/s00894-013-2029-z

By:

Yue, Lei;
Xie, Hu-Jun;
Qin, Xiao-Mei;
Lu, Xiao-Xing;
Fang, Wen-Jun

Publication type:

Article

Some insights into the binding mechanism of the GABAA receptor: a combined docking and MM-GBSA study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5489, doi. 10.1007/s00894-013-2049-8

By:

Xie, Hong-Bo;
Sha, Yu;
Wang, Jian;
Cheng, Mao-Sheng

Publication type:

Article

A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5367, doi. 10.1007/s00894-013-2014-6

By:

Yang, Junqing;
Wang, Fang;
Zhang, Jianying;
Wang, Guixiang;
Gong, Xuedong

Publication type:

Article

Molecular dynamics approach to investigate the coupling of the hydrophilic–lipophilic balance with the configuration distribution function in biosurfactant-based emulsions.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5539, doi. 10.1007/s00894-013-2050-2

By:

Álvarez Vanegas, Melissa;
Macías Lozano, Angie;
Núñez Vélez, Vanessa;
Garcés Ferreira, Nathalia;
Castro Barrera, Harold;
Álvarez Solano, Oscar;
González Barrios, Andrés Fernando

Publication type:

Article

An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn)

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5439, doi. 10.1007/s00894-013-2038-y

By:

Ignatyev, Igor S.;
Montejo, Manuel;
López González, Juan Jesús

Publication type:

Article

First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5159, doi. 10.1007/s00894-013-1995-5

By:

Wu, Qiong;
Yang, Chunhong;
Pan, Yong;
Xiang, Fang;
Liu, Zhichao;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5501, doi. 10.1007/s00894-013-2054-y

By:

Sang-aroon, Wichien;
Amornkitbamrung, Vittaya;
Ruangpornvisuti, Vithaya

Publication type:

Article

Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5625, doi. 10.1007/s00894-013-2032-4

By:

Esraili, Mehdi D.;
Mohammadian-Sabet, Fariba;
Esmailpour, Parvin;
Solimannejad, Mohammad

Publication type:

Article

Structural analysis and molecular dynamics simulations of novel δ-endotoxin Cry1Id from Bacillus thuringiensis to pave the way for development of novel fusion proteins against insect pests of crops.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5301, doi. 10.1007/s00894-013-2010-x

By:

Dehury, Budheswar;
Sahu, Mousumi;
Sahu, Jagajjit;
Sarma, Kishore;
Sen, Priyabrata;
Modi, Mahendra K.;
Barooah, Madhumita;
Choudhury, Manabendra Dutta

Publication type:

Article

Highlighting a π–π interaction: a protein modeling and molecular dynamics simulation study on Anopheles gambiae glutathione S-transferase 1-2.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5213, doi. 10.1007/s00894-013-2009-3

By:

Wang, Yan;
Zheng, Qing-Chuan;
Zhang, Ji-Long;
Cui, Ying-Lu;
Xue, Qiao;
Zhang, Hong-Xing

Publication type:

Article

From pure C36 fullerene to cagelike nanocluster: a density functional study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 12, p. 5579, doi. 10.1007/s00894-013-2039-x

By:

Tang, Shu-Wei;
Wang, Feng-Di;
Li, Yu-Han;
Wang, Fang;
Yang, Shao-Bin;
Sun, Hao;
Chang, Ying-Fei;
Wang, Rong-Shun

Publication type:

Article