Computational and Theoretical Chemistry

Research output

Research output per year 1993 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2023

• 1066 Article (Academic Journal)
• 19 Conference Contribution (Conference Proceeding)
• 17 Chapter in a book
• 17 Article (Specialist Publication)
• 59 More
  • 16 Review article (Academic Journal)
  • 11 Comment/debate (Academic Journal)
  • 5 Editorial (Academic Journal)
  • 5 Other contribution
  • 4 Web publication/site
  • 3 Conference Paper
  • 3 Book/Film/Article review (Academic Journal)
  • 3 Special issue (Academic Journal)
  • 3 Working paper
  • 2 Letter (Academic Journal)
  • 2 Preprint
  • 1 Commissioned report
  • 1 Other Conference Contribution

Research output per year

Research output per year

Search results

• 2021

  Climate Change: Outreaching to School Students and Teachers

  Shallcross, D. E., Harrison, T. G., Khan, M. A. H., Rivett, A. C. & Tuah, J., 24 Nov 2021, Handbook of Climate Change Mitigation and Adaptation. Lackner, M., Sajjadi, B. & Chen, W. Y. (eds.). 3rd ed. Springer, New York, NY, p. 1-55

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  • Schools 100%
  • Climate 83%
  • Science 66%
  • Learner 50%
  • Activity 50%

• Solids: Bonding and Electronic Properties

  Allan, N. L., 1 Jan 2021, Solid State Chemistry: An Introduction (5th edition) . CRC Press, p. 159-185

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book
• 2019

  Chapter 1: Update on Ozone Depleting Substances (ODSs) and Other Gases of Interest to the Montreal Protocol

  Engel, A. & Rigby, M., 4 Feb 2019, Scientific Assessment of Ozone Depletion: 2018, . Geneva, Switzerland: World Meteorological Organization Technical Document, Vol. 58. (Global Ozone Research and Monitoring Project).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  Open Access

• Colloidal Microfluidics

  Meissner, M., Seddon, A. M. & Royall, C. P., 1 Jan 2019, Frontiers of Nanoscience. Computational Mechanics Publications/Elsevier Science Publishers Ltd, p. 125-166 42 p. (Frontiers of Nanoscience; vol. 13).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  • Microfluidics 100%
  • Adhesive 37%
  • Length Scale 25%
  • Devices 25%
  • Droplet 25%

• Exploration: Public Engagement Activities for Chemistry Students: Creativity in Tertiary Learning

  Harrison, T. G. & Shallcross, D. E., 1 Feb 2019, The Power of Play in Higher Education: Creativity in Tertiary Learning. James, A. & Nerantzi, C. (eds.). Palgrave Macmillan/British Film Institute, p. 145 158 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  • Program 100%
  • Students 66%
  • Learning 66%
  • Postgraduates 66%
  • Communication Skill 66%

• New Insights into the Role of Stabilized Criegee Intermediates in Tropospheric Chemistry from Direct Laboratory Studies: Volume 2: Organic Oxidation and Multiphase Chemistry

  Shallcross, D., Khan, A., Taatjes, C. & Percival, C., Jan 2019, Advances in Atmospheric Chemistry. Barker, J. R., Steiner, A. & Wallington, T. J. (eds.). World Scientific Publishing Co., Vol. 2. p. 319-375 57 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  • Species 100%
  • Investigation 75%
  • Rate 50%
  • Yield 50%
  • Coefficient 50%
• 2018

  Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms

  Ainsley, J., Lodola, A., Mulholland, A. J., Christov, C. Z. & Karabencheva-Christova, T. G., 13 Aug 2018, Computational Molecular Modelling in Structural Biology. Karabencheva-Christova, T. G. & Christov, C. Z. (eds.). Elsevier Inc., p. 1-32 32 p. (Advances in Protein Chemistry and Structural Biology; vol. 113).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  • Application 100%
  • Procedure 100%
  • Reaction Mechanism 100%
  • Enzymatic Reaction 100%
  • Quantum Mechanics 100%
  10 Citations (Scopus)
• 2013

  Sculpting molecular dynamics in real-time using human energy fields

  Glowacki, D. R., Sep 2013, Molecular Aesthetics. Massachusetts Institute of Technology (MIT) Press

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book
• 2012

  A Pollutants Tale

  Harrison, T. & Shallcross, D., Nov 2012, Science Communication: A Practical Guide for Scientists . Laura, B. & Kate, Y. (eds.). UK: Wiley-Blackwell, p. 295-298 4 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

• Climate Change: Outreaching to School Students and Teachers

  Shallcross, D. E., Harrison, T. G., Rivett, A. C. & Tuah, J., 2012, Handbook of Climate Change Mitigation. Chen, WY. (ed.). Springer US, p. 2029-2075

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

  • Climate 100%
  • Learner 60%
  • Activity 60%
  • Conceptualization 40%
  • Students 40%

• Gain from Developing A Pollutants Tale

  Harrison, T. & Shallcross, D., Nov 2012, Science Communication: A Practical Guide for Scientists . Bowater, L. & Yeoman, K. (eds.). Wiley-Blackwell, p. 71-71 2 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book
• 2007

  Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling

  Mulholland, AJ. & Grant, IM., 2007, Molecular Materials with Specific Interactions: Modeling and Design - Challenges and Advances in Computational Chemistry and Physics. Sokalski, W. A. (ed.). Springer, Vol. 4. p. 275 - 304 30 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book
• 2006

  Ab initio design of laser pulses for controlling molecular motion

  Balint-Kurti, GG., Manby, FR., Ren, Q., Zou, S., Artamonov, M., Ho, TS. & Rabitz, H., 2006, Coherent control of molecules. Lasorne, B. & Worth, G. (eds.). Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), Darebsury Laboratory, Daresbury, Warrington WA4 4AD, p. 1 - 6

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

• Local and density fitting approximations in MP2-F12 theory

  Manby, FR., 2006, Explicitly Correlated Wavefunctions. Armour, EAG., Franz, J. & Tennyson, J. (eds.). CCP2, Daresbury, p. 65 - 75 10 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

• Modelling biological systems

  Mulholland, AJ., 2006, RSC Specialist Periodical Reports 'Chemical Modelling and Theory'. Hinchliffe, A. (ed.). Royal Society of Chemistry, Vol. 4. p. 23 - 68 45 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book

• Simulation of enzyme-catalysed reactions

  Bowman, AL. & Mulholland, AJ., 2006, Handbook of Theoretical and Computational Nanotechnology, Vol 6: Bioinformatics, Nanomedicine and Drug Design, Chapter 7. Rieth, M. & Schommers, W. (eds.). American Scientific, Vol. 6. p. 305 - 360 55 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book
• 2005

  Trends in particulate matter in urban and rural areas of the UK over the last 7 years and potential impacts of future climate change on these studies.

  Sanchez-Reyna, G., Wang, K-Y. & Shallcross, D., 2005, Air Pollution XIII. Brebbia, C. A. (ed.). WIT Press, p. 539-548

  Research output: Chapter in Book/Report/Conference proceeding › Chapter in a book