Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 2

Results: 34

Theoretical studies of some bimolecular reactions during the decomposition of CHNO: reactions between NO and nine intermediates.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3231-1

By:

Zhang, Ji-Dong;
Zhang, Li-Li;
Cheng, Xin-Lu

Publication type:

Article

Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH, −NH, and -NO).

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3250-y

By:

Matos Mourão Neto, Isaias;
Silva, Adilson;
Tanaka, Auro;
Jesus Gomes Varela, Jaldyr

Publication type:

Article

Charge influence on the first dehydrogenation of methanol by Pt ( n = 1-3, q = 0, +1, −1): a computational study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3249-4

By:

Wang, Qingyun;
Ding, Yihong

Publication type:

Article

Evaluating Minnesota 2006 density functionals against some challenging problems in DFT.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3213-3

By:

Ebadi, Ali;
Noei, Maziar

Publication type:

Article

Application of dual descriptor to understand the activity of C u/ Z r O catalysts in the water gas shift reaction.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3183-x

By:

Cerón, María;
Calatayud, Mònica

Publication type:

Article

A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3240-0

By:

Quattrociocchi, Daniel;
Meuser, Marcos;
Ferreira, Glaucio;
M. Carneiro, José;
Stoyanov, Stanislav;
Costa, Leonardo

Publication type:

Article

Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3204-9

By:

Watkins, Marquita;
Sizochenko, Natalia;
Moore, Quentarius;
Golebiowski, Marek;
Leszczynska, Danuta;
Leszczynski, Jerzy

Publication type:

Article

Polymerization of chloro-p-xylylenes, quantum-chemical study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3179-6

By:

Czaplewski, Cezary;
Smalara, Krzysztof;
Giełdoń, Artur;
Bobrowski, Maciej

Publication type:

Article

Monte Carlo studies of two-dimensional polymer-solvent systems.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3216-0

By:

Polanowski, Piotr;
Jeszka, Jeremiasz;
Sikorski, Andrzej

Publication type:

Article

Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3196-5

By:

Dias Ledo, Rodrigo;
Leal, Luciano;
Brito Silva, Patrick;
da Cunha, Wiliam;
Souza, Leonardo;
Almeida Fonseca, Antonio;
Ceschin, Artemis;
da Silva Filho, Demétrio;
Ribeiro Junior, Luiz

Publication type:

Article

Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3203-x

By:

Oliveira, S.;
Santin, L.;
Almeida, L.;
Malaspina, L.;
Lariucci, C.;
Silva, J.;
Fernandes, W.;
Aquino, G.;
Gargano, R.;
Camargo, A.;
Napolitano, H.

Publication type:

Article

Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3228-9

By:

Kiametis, Alessandra;
Silva, Mônica;
Romeiro, Luiz;
Martins, João;
Gargano, Ricardo

Publication type:

Article

Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3207-1

By:

Hasanzade, Zohre;
Raissi, Heidar

Publication type:

Article

Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3234-y

By:

Baryshnikov, Gleb;
Bondarchuk, Sergey;
Minaeva, Valentina;
Ågren, Hans;
Minaev, Boris

Publication type:

Article

When does a functional correctly describe both the structure and the energy of the transition state?

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3229-8

By:

Su, Neil;
Pernot, Pascal;
Xu, Xin;
Savin, Andreas

Publication type:

Article

Mechanism of extractive/oxidative desulfurization using the ionic liquid inimidazole acetate: a computational study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3230-2

By:

Wang, Hanlu;
Xu, Mingsheng;
Zhou, Rujin

Publication type:

Article

The 'sugar' coarse-grained DNA model.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3209-z

By:

Kovaleva, N.;
Koroleva (Kikot), I.;
Mazo, M.;
Zubova, E.

Publication type:

Article

Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3212-4

By:

Siiskonen, Antti;
Priimagi, Arri

Publication type:

Article

Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studies.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3222-2

By:

Kliber-Jasik, Marta;
Broda, Małgorzata;
Maroń, Anna;
Nackiewicz, Joanna

Publication type:

Article

Reactivity of phosphorene with a 3d element trioxide (CrO) considering van der Waals molecular interactions: a DFT-D2 study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3225-z

By:

Rubio-Pereda, Pamela;
Cocoletzi, Gregorio

Publication type:

Article

Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3226-y

By:

Ben Amor, Nadia;
Soupart, Adrien;
Heitz, Marie-Catherine

Publication type:

Article

Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3235-x

By:

Oliveira, Paulo;
Silva, Juliana;
Longo, Ricardo

Publication type:

Article

A joint theoretical and experimental characterization of two acene-thiophene derivatives.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3241-z

By:

Sousa, Leonardo;
Mamiya, Arthur;
Kjelstrup-Hansen, Jakob;
Silva Filho, Demétrio

Publication type:

Article

New biochemical insight of conserved water molecules at catalytic and structural Zn ions in human matrix metalloproteinase-I: a study by MD-simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3210-6

By:

Chakrabarti, Bornali;
Bairagya, Hridoy;
Mukhopadhyay, Bishnu;
Sekar, K.

Publication type:

Article

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3214-2

By:

Güryel, S.;
Alonso, M.;
Hajgató, B.;
Dauphin, Y.;
Lier, G.;
Geerlings, P.;
Proft, F.

Publication type:

Article

Evolution of methane density during melting in nanopores.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3211-5

By:

Dundar, E.;
Wexler, C.;
Firlej, L.;
Llewellin, Ph.;
Kuchta, B.

Publication type:

Article

A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3220-4

By:

Ghavanloo, Esmaeal;
Fazelzadeh, S.;
Rafii-Tabar, Hashem

Publication type:

Article

Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile] (n=1-5).

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3227-x

By:

Taouali, W.;
Casida, M.;
Chemek, M.;
Haj Said, A.;
Alimi, K.

Publication type:

Article

The impact of viral RNA on the association free energies of capsid protein assembly: bacteriophage MS2 as a case study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3224-0

By:

ElSawy, Karim

Publication type:

Article

Modifications of the chromophore of Spinach aptamer based on QM:MM calculations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3232-0

By:

Skúpa, Katarína;
Urban, Ján

Publication type:

Article

How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3233-z

By:

Dudev, Todor;
Doudeva, Lyudmila

Publication type:

Article

Electron-phonon coupling effects on intrachain polaron recombination in conjugated polymers.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3188-5

By:

Monteiro, Fábio;
Ribeiro Junior, Luiz;
Almeida Fonseca, Antonio;
e Silva, Geraldo;
da Cunha, Wiliam

Publication type:

Article

Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3223-1

By:

Velásquez, Ana;
Hoyos, Bibian

Publication type:

Article

Polaron and bipolaron stability on paraphenylene polymers.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3215-1

By:

Falleiros, Maurício;
e Silva, Geraldo

Publication type:

Article