Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 9

Results: 43

Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2449-4

By:

Cardoso, Daniely V. V.;
Cunha, Leonardo A.;
Spada, Rene F. K.;
Ferrão, Luiz F. A.;
Roberto-Neto, Orlando;
Machado, Francisco B. C.

Publication type:

Article

Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2448-5

By:

Pascucci, B.;
Otero, G. S.;
Belelli, P. G.;
Illas, F.;
Branda, M. M.

Publication type:

Article

Molecular simulation of Tyr105 phosphorylated pyruvate kinase M2 to understand its structure and dynamics.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2447-6

By:

Kalaiarasan, Ponnusamy;
Subbarao, Naidu;
Bamezai, Rameshwar NK

Publication type:

Article

Theoretical investigation on the atmospheric fate of CF3C(O)OCH2O radical: alpha-ester rearrangement vs oxidation at 298 K.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2444-9

By:

Mishra, Bhupesh Kumar

Publication type:

Article

Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2441-z

By:

Wu, Qiong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

Double coned inverse sandwich complexes [M-(η4-C4H4)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2440-0

By:

Hatua, Kaushik;
Nandi, Prasanta K.

Publication type:

Article

Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2439-6

By:

Rastegar, Somayeh. F.;
Hadipour, Nasser L.;
Soleymanabadi, Hamed

Publication type:

Article

The reaction mechanisms and kinetics of CF3CHFOCH3 and CHF2CHFOCF3 with atomic chlorine: a computational study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2435-x

By:

Liu, Fang-Yu;
Long, Zheng-Wen;
Tan, Xing-Feng;
Long, Bo

Publication type:

Article

Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2434-y

By:

Huang, Pin-Wen

Publication type:

Article

DFT study of the per-6-amino-β-cyclodextrin as catalyst in synthesis of 2-aryl-2,3-dihydro-4-quinolones.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2431-1

By:

Wan, Yali;
Wang, Xueye;
Liu, Na

Publication type:

Article

Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2430-2

By:

Ortega, Pilar Gema Rodríguez;
Montejo, Manuel;
González, Juan Jesús López

Publication type:

Article

Construction and conformational behavior of peptoids with cis-amide bond geometry: design of a peptoid with alternate φ, ψ values of inverse PP-II/PP-II and PP-I structures.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2429-8

By:

Nandel, Fateh Singh;
Jaswal, Radhika Rani;
Saini, Avneet;
Nandel, Vibhuti;
Shafique, Mohd

Publication type:

Article

Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom–metal interaction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2428-9

By:

Rosli, Ahmad Nazmi;
Abu Bakar, Maizathul Akmam;
Lee, Vannajan Sanghiran;
Zain, Sharifuddin Md;
Ahmad, Mohd Rais;
Abdul Manan, Ninie Suhana;
Alias, Yatimah;
Woi, Pei Meng

Publication type:

Article

B2(BO)60/- and B2(BS) 60/- doubly bridged structures containing BO or BS as ligands.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2427-x

By:

Li, Da-Zhi;
Li, Si-Dian

Publication type:

Article

Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2426-y

By:

Sharma, Ashwani;
Ohanessian, Gilles;
Clavaguéra, Carine

Publication type:

Article

Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2425-z

By:

Vidal, Isaac;
Navas, Antonio Sánchez

Publication type:

Article

Investigations into the nature of halogen- and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2424-0

By:

Wu, Junyong

Publication type:

Article

Effect of electric field on the microcosmic properties of cation compound containing 2,2,6,6-tetramethyl-1-piperidinyloxy and imidazole unit.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2423-1

By:

Mao, Shu-Cai;
Yin, Guo-Qiang;
Zheng, Kang-Cheng

Publication type:

Article

An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2422-2

By:

Aboelnga, M. M.;
Awad, M. K.;
Gauld, J. W.;
Mustafa, M. R.

Publication type:

Article

Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2421-3

By:

Silva, M. X.;
Galvão, B. R. L.;
Belchior, J. C.

Publication type:

Article

Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF2CHFCl+Cl.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2419-x

By:

Bai, Fengyang;
Sun, Yanqiu;
Wang, Xu;
Jia, Ziman;
Wang, Rongshun;
Pan, Xiumei

Publication type:

Article

Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4−nYn (n = 0–4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2417-z

By:

Maldonado, Alejandro F.;
Aucar, Gustavo A.;
Melo, Juan I.

Publication type:

Article

Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2416-0

By:

Li, Qiang;
Zhao, Feng;
Xu, Shengxian;
Xia, Hongying;
Wang, Jinglan;
Wang, Yibo

Publication type:

Article

The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2415-1

By:

Li, Yong;
Xu, Hong-Liang;
Zhong, Rong-Lin;
Sun, Shi-Ling;
Su, Zhong-Min

Publication type:

Article

Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotube.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2414-2

By:

Shukla, Manoj K.;
Boddu, Veera;
Hill, Frances

Publication type:

Article

Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2413-3

By:

Sahu, Pooja;
Ali, Sk. M.;
Singh, Jayant K.

Publication type:

Article

Theoretical study on the chemical mechanism of enoyl-CoA hydratase and the form of inhibitor binding.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2411-5

By:

Cui, Xiaobin;
He, Rongxing;
Yang, Qinlei;
Shen, Wei;
Li, Ming

Publication type:

Article

Polarizability of neutral copper clusters.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2410-6

By:

Jaque, Pablo;
Toro–Labbé, Alejandro

Publication type:

Article

Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2409-z

By:

Zhang, Xing-hui;
Geng, Zhi-yuan;
Wang, Ke-tai;
Li, Shan-shan

Publication type:

Article

Molecular modeling in dioxane methanol interaction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2408-0

By:

Sharma, Dipti;
Sahoo, Sagarika;
Mishra, Bijay K.

Publication type:

Article

Structural basis of valmerins as dual inhibitors of GSK3β/CDK5.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2407-1

By:

Li, Xiaolong;
Wang, Xiaowei;
Tian, Zibin;
Zhao, Houling;
Liang, Da;
Li, Weisong;
Qiu, Yujin;
Lu, Shaoyong

Publication type:

Article

Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2404-4

By:

Escamilla-Roa, Elizabeth;
Hernández-Laguna, Alfonso;
Sainz-Díaz, C. Ignacio

Publication type:

Article

A computational study of hydrogen bonds in intermolecular systems of high complexity: arachno-pentaborane(11)···Y with Y = O2 and N2.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2403-5

By:

Zabardasti, Abedin;
Goudarziafshar, Hamid;
Salehnassaj, Maryam;
Oliveira, Boaz G.

Publication type:

Article

Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2402-6

By:

Hernández-Haro, N.;
Ortega-Castro, J.;
Pruneda, M.;
Sainz-Díaz, C. I.;
Hernández-Laguna, A.

Publication type:

Article

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2401-7

By:

Cerón-Carrasco, José P.;
Cerezo, Javier;
Requena, Alberto;
Zuñiga, José;
Contreras-García, Julia;
Chavan, Sonali;
Manrubia-Cobo, Miguel;
Pérez-Sánchez, Horacio

Publication type:

Article

Molecular dynamics comparison of E. coli WrbA apoprotein and holoprotein.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2400-8

By:

Reha, David;
Harish, Balasubramanian;
Sinha, Dhiraj;
Kukacka, Zdenek;
McSally, James;
Ettrichova, Olga;
Novak, Petr;
Carey, Jannette;
Ettrich, Rüdiger

Publication type:

Article

Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2396-0

By:

Turan, Başak;
Selçuki, Cenk

Publication type:

Article

Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2393-3

By:

Rodrigues, Gessenildo Pereira;
Lucena, Juracy Régis Jr.;
Ventura, Elizete;
do Monte, Silmar Andrade

Publication type:

Article

Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2392-4

By:

Olmo, Lourdes del;
Lage-Estebanez, Isabel;
López, Rafael;
García de la Vega, José M.

Publication type:

Article

Quantum dynamics study of H + DBr and D + HBr reaction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2367-5

By:

Zhang, Ai Jie;
Jia, JianFeng;
Wu, Hai Shun;
He, Guo Zhong

Publication type:

Article

The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2353-y

By:

Giri, Santanab;
Inostroza-Rivera, Ricardo;
Herrera, Bárbara;
Núñez, Alvaro S.;
Lund, Fernando;
Toro-Labbé, Alejandro

Publication type:

Article

Retraction Note: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 2432, doi. 10.1007/s00894-014-2432-0

By:

Tongyan Pan;
Lu Sun;
Qifeng Yu

Publication type:

Article

Substituent effects on cooperativity of pnicogen bonds.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2436-9

By:

Esrafili, Mehdi;
Ghanbari, Mojhgan;
Mohammadian-Sabet, Fariba

Publication type:

Article