Dr Andrew Davies

Lecturer

Contact info

Position: Lecturer in Physical Chemistry

Email: r.a.davies@bangor.ac.uk

Phone: +44 (0)1248 38 3633 (office), +44 (0)1248 38 3636 (lab)

Location: Chemistry Tower

Contact Info

Position: Lecturer in Physical Chemistry

Email: r.a.davies@bangor.ac.uk

Phone: +44 (0)1248 38 3633 (office), +44 (0)1248 38 3636 (lab)

Location: Chemistry Tower

Overview

Dr. Andrew Davies is a mutildiscilinary Welsh-Medium Lecturer in the School of Chemistry. Apart from developing the School's Welsh-Medium strategy and the National (Welsh-Medium) Development Plan for Chemistry, Andrew has instigated postgraduate Mathematics support for undergraduates and organises postgraduate facilitating within the undergraduate teaching laboratories.

If you wish to book an appointment, please do so through Google Calendar. You may need to create a Google ID.

My choice of studying Chemistry at Bangor was always intuitive due to fascinating fireworks/explosives lectures given annually by Dr. Donald Marshall. Studying mathematics as an accessory for two years, I was awarded the William Pritchard Entrance Scholarship, Morris Centenary Prize (1st year chemist), Evan Roberts Book Prize (best 2nd year chemist), Peboc Medal and Prize (best final year chemist), and the prestigious Dr. John Roberts Jones prize (best Welsh-Medium student at Bangor). I was also awarded the RSC William Briggs PhD Scholarship in an open competition for all UK universities.

Although initially trained as an Experimental Organic Chemist under the supervision of Prof. Mark Baird, my flair for computational chemistry was apparent. In collaboration with CellPath, a series of organic dyes were modelled as potential replacements for those currently used in the Papanicolaou Cervical Smear test. A working knowledge of Density Functional Theory (DFT) was gained during a 3-month secondment to Accelrys Inc. in Orsay, France under the supervision of Prof. Nick Quirke and Dr. Erich Wimmer. Transition state structures and reaction energetics for pericyclic reactions involving cyclopropenes were probed.

My knowledge of DFT led to a series of research positions in inorganic materials chemistry at the University of Surrey with Professors Saiful Islam, Alan Chadwick and Julian Gale primarily investigating both proton-conduction in lanthanide and transition metal-doped perovskite-based alkaline-earth zirconates and lithium intercalation in spinel and layered lithium manganese oxides.

Java-based parsers to load molecular data and create "feelable" molecules using novel haptic VR-based techniques were designed as part of an MSc in Computer Systems at the School of Computer Science in Bangor with Prof. Nigel John. Quantum dynamical phenomena were also visualized in an initial collaboration between the Schools of Chemistry (Dr. John Macdonald, Dr. Keith Hughes) and Computer Science (Prof. Nigel John). I was appointed to develop and successfully manage two European-funded projects: a VR suite and computational chemistry schools link (part funded by Gaia Technologies, Bangor and Accerlys Inc.) and CPD courses for industry.

Currently a member of the Physical Chemistry section, I teach a wide range of modules - IT, Maths, Physical, Organic, Inorganic and Analytical.

Research

Projects

My research reflects my multidisciplinary nature with interests in areas ranging from virtual reality to mathematics and materials and theoretical chemistries. Strong interdisciplinary links can be forged between experimental observations and theoretical predictions for materials chemistry and the life-science interfaces.

Key Areas

For references, see my publications page.

  • Novel molecular haptic and graphical visualization
    A series of low cost, bilingual (Welsh and English) haptic- (touch) based “feelable” molecule simulations have been created using Web3D technologies [1-4]. The simulations have been trialled to great success using both visiting teachers and undergraduate students. A new Python parser has been created to create 3D potential energy landscapes for post-visualization (Gnuplot / VRML / X3D / H3D). A series of publications are in production.
  • Novel geometry optimization methods – a new paradigm
    Traditional, inefficient geometry optimisation within modeling software entails moving atoms relative to each other until a structure close to a local minimum is found. Using mathematics (differential calculus), an atomistic force-field is differentiated, allowing any stationary point (e.g. minimum, maximum, saddle) to be located. Preliminary results [5, 6] are in excellent agreement with Materials Studio (Accelrys Inc.).
  • Computational solid-state chemistry (in collaboration with Dr. Gregory Chass, Queen Mary, University of London)
    High-quality first-principles plane-wave (Density Functional Theory) simulations [7] are being performed on a range of intermetallic and ceramic compounds for use in dentistry.
  • Bond Counting Approaches
    The bond counting rule is an extension of "common sense" in which a molecule will be stable if the number of stabilising interaction is maximised whilst destabilising interactions are minimised. The bond counting rule has been successfully employed to model intramolecular hydrogen bonding effects in polyhydroxy benzenes, benzoquinones, napthoquinones and anthraquinones. A series of publications are in production.
  • Quantum Theory of Atoms in Molecules (QTAIM)
    QTAIM is being applied to characterise different intramolecular interactions formed as a result of intramolecular hydrogen bonding. A series of publications are in production.

Grants

  • National Development Plan for Chemistry (Coleg Cymraeg Cenedlaethol), 2009, £10k.
  • Welsh-Medium Lectureship (Coleg Cymraeg Cenedlaethol), 2009.
  • Welsh-Medium Lectureship (Coleg Cymraeg Cenedlaethol), 2011.
  • HE STEM Periodic Table, 2011-2012, 5k.
  • HE STEM SCHEME (Maths Support), 2011-2012.

Collaborations

We are collaborating with several companies and academics at several Universities as described below. We also gratefully acknowledge funding support from our industrial partners and also from EPSRC, EU, WAG and KTP.

Bangor University
Prof Nigel John, School of Computer Science

Queen Mary, University of London
Dr. Greg Chass, School of Biological and Chemical Sciences

Research outputs (8)

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Prof. activities and awards (1)

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Accolades (1)

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