Monte Carlo studies of two-dimensional polymer–solvent systems (English)
- New search for: Polanowski, Piotr
- New search for: Polanowski, Piotr
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In:
Journal of molecular modeling
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23
, 2
; 1-10
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2017
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ISSN:
- Article (Journal) / Print
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Title:Monte Carlo studies of two-dimensional polymer–solvent systems
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Published in:Journal of molecular modeling ; 23, 2 ; 1-10
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Publisher:
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Place of publication:Berlin
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Publication date:2017
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.06 / 35.06
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Table of contents – Volume 23, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico predictionKiametis, Alessandra S. / Silva, Mônica A. / Romeiro, Luiz A. S. / Martins, João B. L. / Gargano, Ricardo et al. | 2017
- 1
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Evolution of methane density during melting in nanoporesDundar, E. / Wexler, C. / Firlej, L. / Llewellin, Ph. / Kuchta, B. et al. | 2017
- 1
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A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubesGhavanloo, Esmaeal / Fazelzadeh, S. Ahmad / Rafii-Tabar, Hashem et al. | 2017
- 1
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Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivativeOliveira, S. S. / Santin, L. G. / Almeida, L. R. / Malaspina, L. A. / Lariucci, C. / Silva, J. F. / Fernandes, W. B. / Aquino, G. L. B. / Gargano, R. / Camargo, A. J. et al. | 2017
- 1
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Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reactionCerón, María Luisa / Calatayud, Mònica et al. | 2017
- 1
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Evaluating Minnesota 2006 density functionals against some challenging problems in DFTEbadi, Ali / Noei, Maziar et al. | 2017
- 1
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A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligandsQuattrociocchi, Daniel Garcez S. / Meuser, Marcos Vinicius Monsores / Ferreira, Glaucio Braga / M. Carneiro, José Walkimar / Stoyanov, Stanislav R. / Costa, Leonardo Moreira et al. | 2017
- 1
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How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM studyDudev, Todor / Doudeva, Lyudmila et al. | 2017
- 1
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New biochemical insight of conserved water molecules at catalytic and structural Zn2+ ions in human matrix metalloproteinase-I: a study by MD-simulationChakrabarti, Bornali / Bairagya, Hridoy R / Mukhopadhyay, Bishnu P / Sekar, K. et al. | 2017
- 1
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When does a functional correctly describe both the structure and the energy of the transition state?Su, Neil Qiang / Pernot, Pascal / Xu, Xin / Savin, Andreas et al. | 2017
- 1
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Modifications of the chromophore of Spinach aptamer based on QM:MM calculationsSkúpa, Katarína / Urban, Ján et al. | 2017
- 1
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Polymerization of chloro-p-xylylenes, quantum-chemical studyCzaplewski, Cezary / Smalara, Krzysztof / Giełdoń, Artur / Bobrowski, Maciej et al. | 2017
- 1
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Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysisWatkins, Marquita / Sizochenko, Natalia / Moore, Quentarius / Golebiowski, Marek / Leszczynska, Danuta / Leszczynski, Jerzy et al. | 2017
- 1
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Modeling optical properties of polymer–solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectraDias Ledo, Rodrigo Maia / Leal, Luciano Almeida / Brito Silva, Patrick Pascoal / da Cunha, Wiliam Ferreira / Souza, Leonardo Evaristo / Almeida Fonseca, Antonio Luciano / Ceschin, Artemis Marti / da Silva Filho, Demétrio Antonio / Ribeiro Junior, Luiz Antonio et al. | 2017
- 1
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A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocompositesGüryel, S. / Alonso, M. / Hajgató, B. / Dauphin, Y. / Lier, G. / Geerlings, P. / Proft, F. et al. | 2017
- 1
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Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methodsVelásquez, Ana Milena / Hoyos, Bibian A. et al. | 2017
- 1
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Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 studyRubio-Pereda, Pamela / Cocoletzi, Gregorio H. et al. | 2017
- 1
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A joint theoretical and experimental characterization of two acene-thiophene derivativesSousa, Leonardo Evaristo / Mamiya, Arthur Akira / Kjelstrup-Hansen, Jakob / Silva Filho, Demétrio Antônio et al. | 2017
- 1
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Mechanism of extractive/oxidative desulfurization using the ionic liquid inimidazole acetate: a computational studyWang, Hanlu / Xu, Mingsheng / Zhou, Rujin et al. | 2017
- 1
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Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5)Taouali, W. / Casida, M. E. / Chemek, M. / Haj Said, A. / Alimi, K. et al. | 2017
- 1
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Electron–phonon coupling effects on intrachain polaron recombination in conjugated polymersMonteiro, Fábio Ferreira / Ribeiro Junior, Luiz Antonio / Almeida Fonseca, Antonio Luciano / e Silva, Geraldo Magela / da Cunha, Wiliam Ferreira et al. | 2017
- 1
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Methodological CASPT2 study of the valence excited states of an iron-porphyrin complexBen Amor, Nadia / Soupart, Adrien / Heitz, Marie-Catherine et al. | 2017
- 1
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The “sugar” coarse-grained DNA modelKovaleva, N. A. / Koroleva (Kikot), I. P. / Mazo, M. A. / Zubova, E. A. et al. | 2017
- 1
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Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengthsSiiskonen, Antti / Priimagi, Arri et al. | 2017
- 1
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Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation studyHasanzade, Zohre / Raissi, Heidar et al. | 2017
- 1
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Monte Carlo studies of two-dimensional polymer–solvent systemsPolanowski, Piotr / Jeszka, Jeremiasz K. / Sikorski, Andrzej et al. | 2017
- 1
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Polaron and bipolaron stability on paraphenylene polymersFalleiros, Maurício Bellissimo / e Silva, Geraldo Magela et al. | 2017
- 1
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Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediatesZhang, Ji-Dong / Zhang, Li-Li / Cheng, Xin-Lu et al. | 2017
- 1
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The impact of viral RNA on the association free energies of capsid protein assembly: bacteriophage MS2 as a case studyElSawy, Karim M. et al. | 2017
- 1
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Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexesOliveira, Paulo McMiller C. / Silva, Juliana A. B. / Longo, Ricardo L. et al. | 2017
- 1
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Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)Matos Mourão Neto, Isaias / Silva, Adilson Luís Pereira / Tanaka, Auro Atsushi / Jesus Gomes Varela, Jaldyr Jr. et al. | 2017
- 1
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Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional studyBaryshnikov, Gleb V. / Bondarchuk, Sergey V. / Minaeva, Valentina A. / Ågren, Hans / Minaev, Boris F. et al. | 2017
- 1
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Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studiesKliber-Jasik, Marta / Broda, Małgorzata A. / Maroń, Anna / Nackiewicz, Joanna et al. | 2017
- 1
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Charge influence on the first dehydrogenation of methanol by Ptn q (n = 1–3, q = 0, +1, −1): a computational studyWang, Qingyun / Ding, Yihong et al. | 2017