Outputs (158)

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems (2018)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (in press). Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems. Molecular Physics, 116(11), https://doi.org/10.1080/00268976.2018.1430388

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that exc... Read More about Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems.

Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters (2018)
Journal Article
Linton, K. A., Wright, T. G., & Besley, N. A. (2018). Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 376(2115), Article 20170152

Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO+.(H2O)n=1−5 clusters. MP2/6-311++G** calculations are shown to de... Read More about Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters.

Dynamic simulations of many-body electrostatic self-assembly (2018)
Journal Article
Lindgren, E. B., Stamm, B., Maday, Y., Besley, E., & Stace, A. J. (2018). Dynamic simulations of many-body electrostatic self-assembly. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, https://doi.org/10.1098/rsta.2017.0143

Two experimental studies relating to electrostatic self-assembly have been the subject of dynamic computer simulations, where the consequences of changing the charge and the dielectric constant of the materials concerned have been explored. One serie... Read More about Dynamic simulations of many-body electrostatic self-assembly.

Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients (2018)
Journal Article
Tuttle, W. D., Thorington, R. L., Viehland, L. A., Breckenridge, W., & Wright, T. G. (2018). Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 376(2115), Article 20170156. https://doi.org/10.1098/rsta.2017.0156

Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne–Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each int... Read More about Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients.

Accessing the molecular frame through strong-field alignment of distributions of gas phase molecules (2018)
Journal Article
Reid, K. L. (2018). Accessing the molecular frame through strong-field alignment of distributions of gas phase molecules. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 376(2115), https://doi.org/10.1098/rsta.2017.0158

A rationale for creating highly aligned distributions of molecules is that it enables vector properties referenced to molecule-fixed axes (the molecular frame) to be determined. In the present work, the degree of alignment that is necessary in order... Read More about Accessing the molecular frame through strong-field alignment of distributions of gas phase molecules.

Drones in carbonate geology: opportunities and challenges, and application in diagenetic dolomite geobody mapping (2018)
Journal Article
Madjid, M., Vandeginste, V., Hampson, G., Jordan, C., & Booth, A. (2018). Drones in carbonate geology: opportunities and challenges, and application in diagenetic dolomite geobody mapping. Marine and Petroleum Geology, 91, 723-734. https://doi.org/10.1016/j.marpetgeo.2018.02.002

Unmanned aerial vehicles (UAVs) or drones have become widely available for use in a broad range of disciplines. Despite the decreased cost and technological developments of platforms, sensors and software, the use of drones in carbonate geology has y... Read More about Drones in carbonate geology: opportunities and challenges, and application in diagenetic dolomite geobody mapping.

Unusual and tunable negative linear compressibility in the metal–organic framework MFM-133(M)(M = Zr, Hf) (2018)
Journal Article
Yan, Y., O'Connor, A. E., Kanthasamy, G., Atkinson, G., Allan, D. R., Blake, A. J., & Schröder, M. (in press). Unusual and tunable negative linear compressibility in the metal–organic framework MFM-133(M)(M = Zr, Hf). Journal of the American Chemical Society, https://doi.org/10.1021/jacs.7b11747

High pressure single-crystal X-ray structural analyses of isostructural MFM-133(M) (M = Zr, Hf) of flu topology and incorporating the tetracarboxylate ligand TCHB4– [H4TCHB = 3,3',5,5'-tetrakis(4-carboxyphenyl)-2,2',4,4',6,6'-hexamethyl-1,1'-biphenyl... Read More about Unusual and tunable negative linear compressibility in the metal–organic framework MFM-133(M)(M = Zr, Hf).

Active search for computer-aided drug design (2018)
Journal Article
Oglic, D., Oatley, S. A., Macdonald, S. J., McInally, T., Garnett, R., Hirst, J. D., & Gärtner, T. (in press). Active search for computer-aided drug design. Molecular Informatics, 37, https://doi.org/10.1002/minf.201700130

We consider lead discovery as active search in a space of labelled graphs. In particular, we extend our recent data-driven adaptive Markov chain approach, and evaluate it on a focused drug design problem, where we search for an antagonist of an av in... Read More about Active search for computer-aided drug design.

Enhancing the potential of enantioselective organocatalysis with light (2018)
Journal Article
Melchiorre, P., & Silvi, M. (2018). Enhancing the potential of enantioselective organocatalysis with light. Nature, 554(7690), 41-49. https://doi.org/10.1038/nature25175

© 2018 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. Organocatalysis - catalysis mediated by small chiral organic molecules - is a powerful technology for enantioselective synthesis, and has extensive applications in tra... Read More about Enhancing the potential of enantioselective organocatalysis with light.

Selective Photoinduced Antibacterial Activity of Amoxicillin-Coated Gold Nanoparticles: From One-Step Synthesis to in Vivo Cytocompatibility (2018)
Journal Article
Silvero C., M. J., Rocca, D. M., de la Villarmois, E. A., Fournier, K., Lanterna, A. E., Pérez, M. F., Becerra, M. C., & Scaiano, J. C. (2018). Selective Photoinduced Antibacterial Activity of Amoxicillin-Coated Gold Nanoparticles: From One-Step Synthesis to in Vivo Cytocompatibility. ACS Omega, 3(1), 1220-1230. https://doi.org/10.1021/acsomega.7b01779

Photoinduced antibacterial gold nanoparticles were developed as an alternative for the treatment of antibiotic-resistant bacteria. Thanks to the amoxicillin coating, they possess high in vivo stability, selectivity for the bacteria wall, a good renal... Read More about Selective Photoinduced Antibacterial Activity of Amoxicillin-Coated Gold Nanoparticles: From One-Step Synthesis to in Vivo Cytocompatibility.