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Mechanochemistry of lithium nitride under hydrogen gas
Phys. Chem. Chem. Phys., 2015, 17,21927-21934DOI: 10.1039/C5CP02812D, PaperZ. Li, J. Zhang, S. Wang, L. Jiang, M. Latroche, J. Du, F. CuevasThis article unveils reaction paths and chemical kinetics...
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Solid-state NMR as a probe of anion binding: molecular dynamics and...
Phys. Chem. Chem. Phys., 2015, 17,22195-22203DOI: 10.1039/C5CP03628C, PaperAditya Rawal, James M. Hook, Ryan N. Robson, Daniel Gunzelmann, Frederick M. Pfeffer, Luke A. O'DellA suite of solid-state NMR...
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IR spectroscopy of protonated leu-enkephalin and its 18-crown-6 complex...
Phys. Chem. Chem. Phys., 2015, 17,21902-21911DOI: 10.1039/C5CP02172C, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ana Isabel Gonzalez...
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Grain-size dependence of mechanical properties in polycrystalline...
Phys. Chem. Chem. Phys., 2015, 17,21894-21901DOI: 10.1039/C5CP03460D, PaperMatthew Becton, Xianqiao WangMolecular dynamics simulations are performed to investigate the mechanical properties and failure...
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Unveiling the relationships among the viscosity equations of glass liquids...
Phys. Chem. Chem. Phys., 2015, 17,21885-21893DOI: 10.1039/C5CP03651H, PaperTian HaoThe underlying relationships among viscosity equations of glass liquids and colloidal suspensions are explored with...
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DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on...
Phys. Chem. Chem. Phys., 2015, 17,22243-22258DOI: 10.1039/C5CP03095A, PaperFatah Chiter, Corinne Lacaze-Dufaure, Hao Tang, Nadine PebereThe 8-hydroxyquinoline (8-HQ) molecule is an efficient corrosion...
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Finite pulse effects in CPMG pulse trains on paramagnetic materials
Phys. Chem. Chem. Phys., 2015, 17,22311-22320DOI: 10.1039/C5CP02331A, PaperMichal Leskes, Clare P. GreyThe lifetime of the NMR signal is extended when CPMG is used to measure static 7Li NMR transverse...
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Atomistic modeling of a KRT35/KRT85 keratin dimer: folding in aqueous...
Phys. Chem. Chem. Phys., 2015, 17,21880-21884DOI: 10.1039/C5CP02676H, PaperPatrick Duchstein, Tim Clark, Dirk ZahnWe present an atomistic model of a full KRT35/KRT85 dimer, a fundamental building block...
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On the particular importance of vibrational contributions to the static...
Phys. Chem. Chem. Phys., 2015, 17,21782-21786DOI: 10.1039/C5CP02865E, CommunicationRobert Zalesny, Robert W. Gora, Josep M. Luis, Wojciech BartkowiakThe influence of the spatial confinement on the...
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Unusual Mn coordination and redox chemistry in the high capacity borate...
Phys. Chem. Chem. Phys., 2015, 17,22259-22265DOI: 10.1039/C5CP02711J, PaperJulian Roos, Christopher Eames, Stephen M. Wood, Alexander Whiteside, M. Saiful IslamThe recently discovered lithium-rich...
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Direct evidence of Fe(V) and Fe(IV) intermediates during reduction of Fe(VI)...
Phys. Chem. Chem. Phys., 2015, 17,21787-21790DOI: 10.1039/C5CP03784K, CommunicationLibor Machala, Vit Prochazka, Marcel Miglierini, Virender K. Sharma, Zdenek Marusak, Hans-Christian Wille, Radek...
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Fullerene-based materials for solar cell applications: design of novel...
Phys. Chem. Chem. Phys., 2015, 17,22367-22376DOI: 10.1039/C5CP02453F, PaperAfshan Mohajeri, Akbar OmidvarDFT calculations have been performed to design novel fullerene-based acceptors for the high...
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Half-metallic and magnetic properties in nonmagnetic element embedded...
Phys. Chem. Chem. Phys., 2015, 17,22136-22143DOI: 10.1039/C5CP03794H, PaperBo Meng, Wen-zhi Xiao, Ling-ling Wang, Li Yue, Song Zhang, Hong-yun ZhangThe B- and Al-doped triazine-based g-C3N4 monolayers...
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Tailoring the surface properties of LiNi0.4Mn0.4Co0.2O2 by titanium...
Phys. Chem. Chem. Phys., 2015, 17,21778-21781DOI: 10.1039/C5CP03228H, CommunicationSilas Wolff-Goodrich, Feng Lin, Isaac M. Markus, Dennis Nordlund, Huolin L. Xin, Mark Asta, Marca M....
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The effect of water on the binding of glycosaminoglycan saccharides to...
Phys. Chem. Chem. Phys., 2015, 17,22377-22388DOI: 10.1039/C5CP02630J, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sergio E. Ruiz...
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Graphenol defects induced blue emission enhancement in chemically reduced...
Phys. Chem. Chem. Phys., 2015, 17,22361-22366DOI: 10.1039/C5CP03434E, PaperWenkai Zhang, Yingqiu Liu, Xianrui Meng, Tao Ding, Yuanqing Xu, Hao Xu, Yanrong Ren, Baoying Liu, Jiajia Huang, Jinghe Yang,...
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Supported and inserted monomeric niobium oxide species on/in silica: a...
Phys. Chem. Chem. Phys., 2015, 17,22402-22411DOI: 10.1039/C5CP03450G, PaperDiana C. Tranca, Anna Wojtaszek-Gurdak, Maria Ziolek, Frederik TielensThe geometry, energetic, and spectroscopic properties of...
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Tuning the charge state of Ag and Au atoms and clusters deposited on oxide...
Phys. Chem. Chem. Phys., 2015, 17,22342-22360DOI: 10.1039/C5CP03834K, PaperPhilomena Schlexer, Antonio Ruiz Puigdollers, Gianfranco PacchioniDefects (O vacancies) and dopants (nitrogen and niobium...
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Finite lattice model for molecular aggregation equilibria. Boolean...
Phys. Chem. Chem. Phys., 2015, 17,21960-21967DOI: 10.1039/C5CP03461B, PaperBlake M. Rankin, Dor Ben-Amotz, B. WidomExact finite lattice statistics and analytical approximations are used to model...
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Range separated hybrids of pair coupled cluster doubles and density functionals
Phys. Chem. Chem. Phys., 2015, 17,22412-22422DOI: 10.1039/C5CP02773J, PaperAlejandro J. Garza, Ireneusz W. Bulik, Thomas M. Henderson, Gustavo E. ScuseriaUsing the technique of range separation, we...
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