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H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates (2019)
Journal Article
Lauvergnat, D., Felker, P., Scribano, Y., Benoit, D. M., & Bačić, Z. (2019). H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates. The Journal of chemical physics, 150(15), https://doi.org/10.1063/1.5090573

We report the first fully coupled quantum six-dimensional (6D) bound-state calculations of the vibration-translation-rotation eigenstates of a flexible H2, HD, and D2 molecule confined inside the small cage of the structure II clathrate hydrate embed... Read More

Synthesis of super bright indium phosphide colloidal quantum dots through thermal diffusion (2019)
Journal Article
Clarke, M. T., Viscomi, F. N., Chamberlain, T. W., Hondow, N., Adawi, A. M., Sturge, J., …Stasiuk, G. J. (2019). Synthesis of super bright indium phosphide colloidal quantum dots through thermal diffusion. Communications Chemistry, 2(1), https://doi.org/10.1038/s42004-019-0138-z

Indium phosphide based quantum dots have emerged in recent years as alternatives to traditional heavy metal (cadmium, lead) based materials suitable for biomedical application due to their non-toxic nature. The major barrier to this application, is t... Read More

Hierarchically structured composites and porous materials from soft templates: fabrication and applications (2019)
Journal Article
Thompson, B. R., Horozov, T. S., Stoyanov, S. D., & Paunov, V. N. (in press). Hierarchically structured composites and porous materials from soft templates: fabrication and applications. Journal of materials chemistry. publ. by The Royal Society of Chemistry. A, Materials for energy and sustainability /, 7(14), 8030-8049. https://doi.org/10.1039/c8ta09750j

Recent experimental methods for fabrication of hierarchically porous and structured composites are reviewed. The main focus is on recent examples of how different soft templating materials, like emulsions, surfactant phases, breath figures, biologica... Read More

Cyclotrimerization of alkynes catalyzed by a self-supported cyclic tri-nuclear nickel(0) complex with α-diimine ligands (2019)
Journal Article
Shen, L., Zhao, Y., Luo, Q., Li, Q., Liu, B., Redshaw, C., …Yang, X. (2019). Cyclotrimerization of alkynes catalyzed by a self-supported cyclic tri-nuclear nickel(0) complex with α-diimine ligands. Dalton transactions : an international journal of inorganic chemistry / RSoC, https://doi.org/10.1039/c9dt00819e

A cyclic tri-nuclear α-diimine nickel(0) complex [{Ni(μ-LMe-2,4)}3] (2) was synthesized from a “pre-organized”, trimerized trigonal LNiBr2-type precursor [Ni3(μ2-Br)3(μ3-Br)2(LMe-2,4)3]·Br (1; LMe-2,4 = [(2,4-Me2C6H3)NC(Me)]2). In complex 2, the α-di... Read More

Strongly Enhanced Antibacterial Action of Copper Oxide Nanoparticles with Boronic Acid Surface Functionality (2019)
Journal Article
Halbus, A. F., Horozov, T. S., & Paunov, V. N. (in press). Strongly Enhanced Antibacterial Action of Copper Oxide Nanoparticles with Boronic Acid Surface Functionality. ACS applied materials & interfaces, https://doi.org/10.1021/acsami.8b21862

Copper oxide nanoparticles (CuONPs) have been widely recognized as good antimicrobial agents but are heavily regulated due to environmental concerns of their postuse. In this work, we have developed and tested a novel type of formulation for copper o... Read More

Dual-functionalised shellac nanocarriers give a super-boost of the antimicrobial action of berberine (2018)
Journal Article
Al-Obaidy, S. S., Greenway, G. M., & Paunov, V. N. (in press). Dual-functionalised shellac nanocarriers give a super-boost of the antimicrobial action of berberine. Nanoscale advances, https://doi.org/10.1039/c8na00121a

We have developed highly efficient antimicrobial nanocarriers for berberine (BRB) based on shellac nanoparticles (NPs) which were surface-functionalised with a surface active polymer, Poloxamer 407 (P407), and the cationic surfactant octadecyltrimeth... Read More

Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach (2018)
Journal Article
Ndengué, S. A., Scribano, Y., Benoit, D. M., Gatti, F., & Dawes, R. (2019). Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach. Chemical Physics Letters, 715, 347-353. doi:10.1016/j.cplett.2018.11.035

We compute the rovibrational eigenstates of the H2O–H2 Van der Waals complex using the accurate rigid-rotor potential energy surface of Valiron et al. (2008) with the MultiConfiguration Time Dependent Hartree (MCTDH) method. The J=0–2 rovibrational b... Read More

The induction of the Ntb phase in mixtures (2018)
Journal Article
Ramou, E., Welch, C., Hussey, J., Ahmed, Z., Karahaliou, P. K., & Mehl, G. H. (2018). The induction of the Ntb phase in mixtures. Liquid crystals, 45(13-15), 1929-1935. doi:10.1080/02678292.2018.1524523

We report the induction of the Ntb phase over a wide temperature and concentration range in a binary system. This was achieved by addition of a flexible dopant without LC properties to a flexible dimer exhibiting only a nematic LC phase. The Ntb phas... Read More

Dynamic calorimetry and XRD studies of the nematic and twist-bend nematic phase transitions in a series of dimers with increasing spacer length (2018)
Journal Article
Stevenson, W. D., Zou, H., Zeng, X., Welch, C., Ungar, G., & Mehl, G. H. (2018). Dynamic calorimetry and XRD studies of the nematic and twist-bend nematic phase transitions in a series of dimers with increasing spacer length. Physical chemistry chemical physics : PCCP, 25268-25274. doi:10.1039/c8cp05744c

A modulated and conventional DSC study of the transitions between the twist-bend nematic (Ntb), regular nematic (N) and isotropic liquid (Iso) phases was performed on a series of difluoroterphenyl-based dimers with (CH2)n spacers; n = 5, 7, 9, 11. Th... Read More

Amplified antimicrobial action of chlorhexidine encapsulated in PDAC-functionalized acrylate copolymer nanogel carriers (2018)
Journal Article
Al-Awady, M. J., Weldrick, P. J., Hardman, M. J., Greenway, G. M., & Paunov, V. N. (2018). Amplified antimicrobial action of chlorhexidine encapsulated in PDAC-functionalized acrylate copolymer nanogel carriers. Materials Chemistry Frontiers, 2(11), 2032-2044. doi:10.1039/c8qm00343b

We have developed and tested a novel functionalised nanocarrier for chlorhexidine (CHX) which provides a very strong enhancement of its antimicrobial action. The nanocarrier was based on lightly-cross-linked acrylate copolymer nanogel particles loade... Read More

Towards “green” viscoelastically prestressed composites: Cellulose fibre reinforcement (2018)
Journal Article
Qin, Y., & Fancey, K. S. (2018). Towards “green” viscoelastically prestressed composites: Cellulose fibre reinforcement. Composites. Part B, Engineering, 154, 439-448. doi:10.1016/j.compositesb.2018.08.096

With growing concerns over environmental issues, fibre reinforced composites based on renewable, biodegradable low-cost cellulosic/cellulose fibres increasingly attract interest. This paper reports on the first study to produce viscoelastically prest... Read More

Supramolecular organization of liquid-crystal dimers-bis-cyanobiphenyl alkanes on HOPG by scanning tunneling microscopy (2018)
Journal Article
Krzyzewska, K., Jaroch, T., Maranda-Niedbała, A., Pociecha, D., Górecka, E., Ahmed, Z., …Nowakowski, R. (2018). Supramolecular organization of liquid-crystal dimers-bis-cyanobiphenyl alkanes on HOPG by scanning tunneling microscopy. Nanoscale, 10(34), 16201-16210. doi:10.1039/c8nr02069h

2D supramolecular organization of a series of six cyanobiphenyl bimesogens deposited on highly oriented pyrolytic graphite (HOPG) is studied by scanning tunneling microscopy (STM). The adsorbates are 1,ω-bis(4-cyanobiphenyl-4’-yl)alkanes (CBnCB) with... Read More

Viscoelastically prestressed polymeric matrix composites: An investigation into fibre deformation and prestress mechanisms (2018)
Journal Article
Wang, B., & Fancey, K. S. (2018). Viscoelastically prestressed polymeric matrix composites: An investigation into fibre deformation and prestress mechanisms. Composites Part A: Applied Science and Manufacturing, 111, 106-114. doi:10.1016/j.compositesa.2018.05.013

© 2018 Elsevier Ltd A viscoelastically prestressed polymeric matrix composite (VPPMC) is produced by subjecting polymeric fibres to a creep load, which is removed before moulding the fibres into a polymeric matrix. The resulting fibre viscoelastic re... Read More

Tuning selective reflection of light by surface anchoring in cholesteric cells with oblique helicoidal structures (2018)
Journal Article
Iadlovska, O. S., Maxwell, G. R., Babakhanova, G., Mehl, G. H., Welch, C., Shiyanovskii, S. V., & Lavrentovich, O. D. (2018). Tuning selective reflection of light by surface anchoring in cholesteric cells with oblique helicoidal structures. Optics letters, 43(8), (1850-1853). doi:10.1364/ol.43.001850. ISSN 0146-9592

Selective reflection of light by oblique helicoidal cholesteric (ChOH) can be tuned in a very broad spectral range by an applied electric field. In this work, we demonstrate that the peak wavelength of the selective reflection can be controlled by su... Read More

Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity (2018)
Journal Article
Chen, L., Vivier, E., Eling, C. J., Babra, T. S., Bouillard, J. S. G., Adawi, A. M., …Greenland, B. W. (2018). Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity. Synthetic Metals, 241, 31-38. doi:10.1016/j.synthmet.2018.03.019

© 2018 An iterative synthesis has been used to produce conjugated, monodisperse, viologen-based aromatic oligomers containing up to 12 aromatic/heterocyclic rings. The methoxy-substituted oligomers were soluble in common organic solvents and could be... Read More

The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules (2018)
Journal Article
Roggatz, C. C., Lorch, M., & Benoit, D. M. (2018). The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules. Journal of chemical theory and computation : JCTC, 14(5), 2684-2695. doi:10.1021/acs.jctc.7b01020

In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods... Read More

Cover Picture: Ann. Phys. 2'2018 (2018)
Journal Article
Verrelli, E., Michelakaki, I., Boukos, N., Kyriakou, G., & Tsoukalas, D. (2018). Cover Picture: Ann. Phys. 2'2018. Annalen der Physik, 530(2), doi:10.1002/andp.201870013

In article number 1700256, Emanuele Verrelli and co‐workers propose that cluster beam deposition of sub‐2nm magic number Au clusters, Au20 and Au55, on flat surfaces reveals a rich evolution of the phenomena taking place at substrate level. New magic... Read More

The furan microsolvation blind challenge for quantum chemical methods: First steps (2018)
Journal Article
Gottschalk, H. C., Poblotzki, A., Suhm, M. A., Al-Mogren, M. M., Antony, J., Auer, A. A., …Mata, R. A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics, 148(1), doi:10.1063/1.5009011. ISSN 0021-9606

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2... Read More

23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] – (2017)
Journal Article
Syrokvashin, M. M., Vorotnikova, N. A., Vorotnikov, Y. A., Novozhilov, I. N., Syrokvashin, M. М., Nadolinny, V. A., …Efremova, O. A. (2018). 23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] –. Inorganic chemistry, 57(2), doi:10.1021/acs.inorgchem.7b02760. ISSN 0020-1669

Photoactive transition metal compounds that are prone to reversible redox reactions are important for myriad applications, including catalysis, optoelectronics and sensing. This article describes chemical and electro-chemical methods to prepare clust... Read More