Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 12

Results: 32

How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2547-3

By:

Chaudhry, Aijaz Rasool;
Ahmed, R.;
Irfan, Ahmad;
Muhammad, Shabbir;
Shaari, A.;
Al-Sehemi, Abdullah G.

Publication type:

Article

An ab initio study on the concerted interaction between chalcogen and pnicogen bonds.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2545-5

By:

Asiabar, Bahman Mohammadian;
Esrafili, Mehdi D.;
Mohammadian-Sabet, Fariba;
Sobhi, Hamid Reza;
Javaheri, Majid

Publication type:

Article

Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2535-7

By:

Islam, Nasarul;
Pandith, Altaf Hussain

Publication type:

Article

The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2536-6

By:

Wang, Yue;
Zhang, Juan;
Huang, Gang;
Yao, Xinhua;
Shao, Qingyi

Publication type:

Article

Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2534-8

By:

Prakash, Muthuramalingam;
Chambaud, Gilberte;
Al-Mogren, M. Mogren;
Hochlaf, Majdi

Publication type:

Article

Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2549-1

By:

Delchev, V. B.;
Gavazov, K. B.;
Shterev, I. G.

Publication type:

Article

Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2541-9

By:

Borges, Rosivaldo S.;
Carneiro, Agnaldo S.;
Barros, Tainá G.;
Barros, Carlos A. L.;
Neto, Antonio M. J. Chaves;
da Silva, Albérico B. F.

Publication type:

Article

Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2537-5

By:

Singh, Ngangbam Bedamani;
Sarkar, Utpal

Publication type:

Article

A DFT study on surface dependence of β-Ga2O3 for CO2 hydrogenation to CH3OH.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2543-7

By:

Qu, Jin;
Tsang, Shik Chi Edman;
Gong, Xue-Qing

Publication type:

Article

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2538-4

By:

Armaković, Stevan;
Armaković, Sanja J.;
Šetrajčić, Jovan P.;
Holodkov, Vladimir

Publication type:

Article

Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2539-3

By:

Peyghan, Ali Ahmadi;
Noei, Maziar;
Bagheri, Zargham

Publication type:

Article

Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2533-9

By:

Rosli, Ahmad Nazmi;
Ahmad, Mohd Rais;
Alias, Yatimah;
Zain, Sharifuddin Md;
Lee, Vannajan Sanghiran;
Woi, Pei Meng

Publication type:

Article

A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2532-x

By:

Ma, Fang;
Bai, Dongsheng;
Xu, Hongliang

Publication type:

Article

Dynamic characterization and substrate binding of cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase—an enzyme used in bioremediation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2531-y

By:

Piccoli, Stefano;
Musiani, Francesco;
Giorgetti, Alejandro

Publication type:

Article

Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2530-z

By:

Li, Min;
Xu, Weixin;
Zhang, John Z. H.;
Xia, Fei

Publication type:

Article

Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX2 (X = S, Se)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2528-6

By:

Kong, Fanjie;
Liu, Yiliang;
Hu, Yanfei;
Hou, Haijun;
Hu, Feng

Publication type:

Article

Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2527-7

By:

Liu, Wujun;
Yang, Wei;
Zhang, Yixin;
Zhao, Zongbao Kent

Publication type:

Article

Rovibrational energies and spectroscopic constants for H2O−Ng complexes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2498-8

By:

da Cunha, Wiliam F.;
de Oliveira, Rhuiago Mendes;
Roncaratti, Luiz F.;
Martins, João B. L.;
e Silva, Geraldo M.;
Gargano, Ricardo

Publication type:

Article

Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether).

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 2529, doi. 10.1007/s00894-014-2529-5

By:

Saramak, J.;
Halagan, K.;
Kozanecki, M.;
Polanowski, P.

Publication type:

Article

Synthesis, characterization, and computational study of a new dimethoxy-chalcone.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2526-8

By:

Ternavisk, Ricardo R.;
Camargo, Ademir J.;
Machado, Francisco B. C.;
Rocco, José A. F. F.;
Aquino, Gilberto L. B.;
Silva, Valter H. C.;
Napolitano, Hamilton B.

Publication type:

Article

An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2524-x

By:

Rocha, Carlos Murilo Romero;
Rodrigues, José Augusto Rosário;
Moran, Paulo José Samenho;
Custodio, Rogério

Publication type:

Article

Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 2511, doi. 10.1007/s00894-014-2511-2

By:

Siuda, Paweł;
Sadlej, Joanna

Publication type:

Article

Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2523-y

By:

Li, Jian;
Zhang, Baisheng;
Zhang, Zhiqiang;
Yan, Kefeng;
Kang, Lixun

Publication type:

Article

Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2522-z

By:

Bentz, Erika N.;
Pomilio, Alicia B.;
Lobayan, Rosana M.

Publication type:

Article

Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2521-0

By:

Zhang, Xueli;
Yang, Junqing;
Gong, Xuedong

Publication type:

Article

Theoretical study on the reaction mechanism of chlordimeform with OH radicals.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2519-7

By:

Sun, Shengmin;
Zhang, Kun;
Lu, Yang;
Zhang, Hui

Publication type:

Article

Optimization of selection of chain amine scrubbers for CO2 capture.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2518-8

By:

Al-Marri, Mohammed J.;
Khader, Mahmoud M.;
Giannelis, Emmanuel P.;
Shibl, Mohamed F.

Publication type:

Article

An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2517-9

By:

AL-Fahdan, Najat Saeed;
Asiri, Abdullah M.;
Irfan, Ahmad;
Basaif, Salem A.;
El-Shishtawy, Reda M.

Publication type:

Article

Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2516-x

By:

Wang, Tianyi;
Zhang, Tao;
Xu, Liwen;
Wu, Xionghui;
Gong, Xuedong;
Xia, Mingzhu

Publication type:

Article

Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2508-x

By:

Villain, Jonathan;
Lozano, Sylvain;
Halm-Lemeille, Marie-Pierre;
Durrieu, Gilles;
Bureau, Ronan

Publication type:

Article

Constant pressure hybrid Monte Carlo simulations in GROMACS.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2487-y

By:

Fernández-Pendás, Mario;
Escribano, Bruno;
Radivojević, Tijana;
Akhmatskaya, Elena

Publication type:

Article

Theoretical studies of palladium-catalyzed cycloaddition of alkynyl aryl ethers and alkynes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2514-z

By:

Meng, Qingxi;
Wang, Fen

Publication type:

Article

Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 12

How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach.

An ab initio study on the concerted interaction between chalcogen and pnicogen bonds.

Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study.

The structure, stability, and electronic properties of ultra-thin BC<sub>2</sub>N nanotubes: a first-principles study.

Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study.

Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study.

Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism.

Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach.

A DFT study on surface dependence of β-Ga<sub>2</sub>O<sub>3</sub> for CO<sub>2</sub> hydrogenation to CH<sub>3</sub>OH.

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms.

Functionalization of the pristine and stone-wales defected BC<sub>3</sub> graphenes with pyrene.

Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition.

A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift.

Dynamic characterization and substrate binding of cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase—an enzyme used in bioremediation.

Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase.

Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX<sub>2</sub> (X = S, Se)

Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance.

Rovibrational energies and spectroscopic constants for H<sub>2</sub>O−Ng complexes.

Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether).

Synthesis, characterization, and computational study of a new dimethoxy-chalcone.

An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory.

Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane.

Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model.

Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment.

Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations.

Theoretical study on the reaction mechanism of chlordimeform with OH radicals.

Optimization of selection of chain amine scrubbers for CO<sub>2</sub> capture.

An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.

Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β)

Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae.

Constant pressure hybrid Monte Carlo simulations in GROMACS.

Theoretical studies of palladium-catalyzed cycloaddition of alkynyl aryl ethers and alkynes.