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    United Kingdom

Accepting PhD Students

20062019
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Personal profile

Research Interests

In my research I use machine learning algorithms to understand the high-dimensional data output by atomistic molecular dynamics simulation and to enhance the rate at which phase space is sampled.  This can help us to understand why the atoms in biomolecules, materials and clusters adopt the structures they do, which can in turn allow us to suggest design strategies for specialized materials and molecules.  More information on my research is available on the Atomistic Simulation Centre website. 

Fingerprint Dive into the research topics where Gareth Tribello is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

  • 3 Similar Profiles
Nucleation Chemical Compounds
Free energy Chemical Compounds
simulation Physics & Astronomy
nucleation Physics & Astronomy
Molecular crystals Chemical Compounds
deoxyribonucleic acid Physics & Astronomy
Kaolin Chemical Compounds
Molecules Chemical Compounds

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Projects 2014 2019

Research Output 2006 2019

A Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages

Jackson, E., Miklitz, M., Song, Q., Tribello, G. & Jelfs, K., 31 Jul 2019, In : The Journal of Physical Chemistry C.

Research output: Contribution to journalArticle

xylene
Xylene
Membranes
evaluation
membranes

Analysing and biasing simulations with PLUMED

Bussi, G. & Tribello, G., 01 Jul 2019, Biomolecular simulations: Methods and Protocols. Humana Press

Research output: Chapter in Book/Report/Conference proceedingChapter

Open Access
3 Citations (Scopus)

Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

Ferguson, M., Moyano, M. S., Tribello, G. A., Crawford, D. E., Bringa, E. M., James, S. L., Kohanoff, J. & Pópolo, M. G. D., 14 Mar 2019, In : Chemical Science. 10, 10, p. 2924-2929

Research output: Contribution to journalArticle

Open Access
File
meloxicam
Indentation
Aspirin
Crystals
Amorphization
10 Citations (Scopus)

Promoting transparency and reproducibility in enhanced molecular simulations

The PLUMED consortium, 01 Aug 2019, In : Nature Methods. 16, 8, p. 670-673 4 p.

Research output: Contribution to journalComment/debate

Molecular Dynamics Simulation
Transparency
Libraries
Sampling
Free energy
3 Citations (Scopus)

Solvation Effects on Dissociative Electron Attachment to Thymine

McAllister, M., Kazemigazestane, N., Henry, L. T., Gu, B., Fabrikant, I., Tribello, G. A. & Kohanoff, J. J., 29 Jan 2019, In : J. Phys. Chem. B. 123, 7, p. 1537-1544 8 p.

Research output: Contribution to journalArticle

Thymine
thymine
electron attachment
Solvation
solvation

Activities 2012 2019

Crystal Structure Prediction: Exploring the Medeleev Table as a Palette to Design New Materials

Gareth Tribello (Invited speaker)
14 Jan 201918 Jan 2019

Activity: Talk or presentation typesInvited talk

Extended software development workshop: Topics in Classical MD

Gareth Tribello (Invited speaker)
03 Apr 201912 Apr 2019

Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

1 day symposium: Milestones in molecular simulation

Gareth Tribello (Invited speaker)
21 Jun 2019

Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

CP2K User Day

Gareth Tribello (Advisor)
14 Jun 2019

Activity: Talk or presentation typesInvited talk

Invited talk at Max Planck institute for polymer research

Gareth Tribello (Invited speaker)
19 May 201922 May 2019

Activity: Talk or presentation typesInvited talk