Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1

Autor: Jeffrey Sanders, Benjamin J Coscia, Alexandr Fonari, Mayank Misra, Paulo G Mileo, David J Giesen, Andrea R Browning, Mathew D Halls

The complex development of cosmetic and medical formulations relies on an ever-growing accuracy of predictive models of hair surfaces. Hitherto, modeling efforts have focused on the description of 18-methyl eicosanoic acid (18-MEA), the primary fatty

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::895116d7a2d3d03a79139424202d67bf
https://doi.org/10.26434/chemrxiv-2022-jslsp

NWChem: Past, Present, and Future

Autor: George C. Schatz, Karol Kowalski, Prakash Verma, Roberto D. Lins, H. J. J. van Dam, D. M. A. Smith, Roberto Peverati, Aleksandr V. Marenich, Nicholas P. Bauman, M. Krishnan, Wan Yong Ma, Chan-Shan Yang, Y. Chen, Rika Kobayashi, T. Pirojsirikul, Lasse Jensen, Daniel R. Nascimento, Michael Klemm, So Hirata, Yan Zhao, M. J. O. Deegan, Kenneth Lopata, Daniel Mejía-Rodríguez, Benny G. Johnson, Jiri Pittner, Kiril Tsemekhman, Edoardo Aprà, W. A. de Jong, Kimihiko Hirao, Jorge Garza, Theresa L. Windus, Oreste Villa, Soumen Ghosh, Jeffery S. Boschen, Eric D. Hermes, K. Bhaskaran-Nair, J. Martin del Campo, Krzysztof Wolinski, Daniel W. Silverstein, Kenneth G. Dyall, J. Anchell, Qin Wu, Gennady N. Chuev, L. Pollack, J. Nieplocha, Stuart Bogatko, Christopher J. Cramer, Duo Song, P. Sadayappan, Jeffrey C. Becca, Abhinav Vishnu, Yuri Alexeev, Eric J. Bylaska, Thom H. Dunning, Piotr Borowski, Vinod Tipparaju, Jeffrey A. Nichols, T. P. Straatsma, Alberto Otero-de-la-Roza, T. Van Voorhis, Jeff Daily, Donald G. Truhlar, Emilie Cauet, Jochen Autschbach, Marcel Swart, V. Konkov, G. S. Thomas, Rik J. Littlefield, Justin E. Moore, Zhiyong Zhang, Kurt R. Glaesemann, Q. Yu, Nitin A. Gawande, Bruce J. Palmer, Zijing Lin, Raymond Atta-Fynn, Fredy W. Aquino, Laura Gagliardi, Marat Valiev, Adam Bruner, Ricky A. Kendall, Jonathan M. Mullin, Andreas W. Götz, Dunyou Wang, Ryan M. Richard, V. Anisimov, Mathias Jacquelin, P. J. Nichols, Martin Zacharias, Takahito Nakajima, Jiří Brabec, David E. Bernholdt, George I. Fann, Ajay Panyala, Michel Dupuis, Andrew J. Logsdail, Thereza A. Soares, A. T. Wong, Mark J. Williamson, Hannes Jónsson, Alexandr Fonari, Robert W. Harrison, H. L. Taylor, Herbert A. Früchtl, William A. Shelton, Sriram Krishnamoorthy, Bo Peng, Sean A. Fischer, Niranjan Govind, Álvaro Vázquez-Mayagoitia, Konstantinos D. Vogiatzis, Volkhard Helms, Jeff R. Hammond, John H. Weare

Publikováno v: The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Scopus
RUO. Repositorio Institucional de la Universidad de Oviedo
Universidad de las Islas Baleares

A. Otero-de-la-Roza acknowledges support from the Spanish government for a Ramón y Cajal fellowship (No. RyC-2016-20301) and for financial support (Project Nos. PGC2018-097520-A-100 and RED2018-102612-T).
Aprà, E., Bylaska, E.J., De Jong, W.A.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c9dd618acfedff3bb336a72c2726d84

Temperature-Mediated Polymorphism in Molecular Crystals: The Impact on Crystal Packing and Charge Transport

Autor: Rachel M. Williamson, Veaceslav Coropceanu, Ying Shu, Loah Stevens, Gavin E. Collis, Oana D. Jurchescu, Alexandr Fonari, Katelyn P. Goetz, Jean-Luc Brédas

Publikováno v: Chemistry of Materials. 27:112-118

We report a novel synthesis to ultra high purity 7,14-bis((trimethylsilyl)ethynyl)dibenzo[b,def]-chrysene (TMS-DBC) and the use of this material in the growth of single crystals by solution and vapor deposition techniques. We observe that the substra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::38865d4560ba1558cfb9f0f70c3c49ee
https://doi.org/10.1021/cm503439r

Absolute Configuration and Polymorphism of 2-Phenylbutyramide and α-Methyl-α-phenylsuccinimide

Autor: Arcadius V. Krivoshein, Tatiana V. Timofeeva, Samuel Bentum, Victor N. Khrustalev, Bhupinder Sandhu, Alexandr Fonari

Publikováno v: Crystal Growth & Design

Crystal structures of racemic and homochiral forms of 2-phenylbutyramide (1) and 3-methyl-3-phenylpyrrolidine-2,5-dione (2) were investigated in detail by a single crystal X-ray diffraction study. Absolute configurations of the homochiral forms of 1

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bbc9dc405983e65ad1f431487722d607
https://doi.org/10.1021/cg500284q

Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations

Autor: Guangyao Zhao, Yue Zhang, Wenping Hu, Veaceslav Coropceanu, Sean Parkin, Jean-Luc Brédas, Alexandr Fonari, Lei Zhang, Alejandro L. Briseno

Publikováno v: Chemistry - A European Journal. 19:17907-17916

Tri-isopropylsilylethynyl (TIPS)-functionalized polycyclic aromatic hydrocarbon (PAH) molecules incorporate structural components of graphene nanoribbons and represent a family of model molecules that form organic crystal semiconductors for electroni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47102430ea59d947eadd787cb94bf6bb
https://doi.org/10.1002/chem.201303308