基本信息
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Bio
My research interests revolve around the 'how' and 'why' of Chemistry, particularly in terms of theoretical electronic structure. Current areas of interest are outlined below:
Intermolecular interactions
Determining how molecules interact with each other provides fundamental insights into the function of biological systems, and the properties of crystals and other materials. My group use a combination of classical molecular dynamics, high-accuracy ab initio quantum chemistry, and energy decomposition (such as SAPT) to develop an understanding of the underlying nature of these interactions.
Theory development
To be able to study interesting chemistry, new theories and tools need to be implemented and improved. We have recently developed a new method for accurate determination of interaction energies in complexes comprising large numbers of molecules, which scales linearly with the number of molecules. We also design, develop and optimise Gaussian basis sets for molecular systems, allowing high-accuracy calculations to be carried out on heavy elements.
Machine learning
We are investigating ways to improve current quantum chemistry approaches using the latest techniques from computer science and statistics. Machine learning and artificial intelligence techniques are also used by my group in the design of novel molecules, reaction schemes and materials.
Research Interests
Papers共 83 篇Author StatisticsCo-AuthorSimilar Experts
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JOURNAL OF CHEMICAL PHYSICSno. 11 (2024)
Ryan A. Rubenzahl,Samuel Halverson,Josh Walawender,Grant M. Hill,Andrew W. Howard,Matthew Brown, Evan Ida, Jerez Tehero,Benjamin J. Fulton,Steven R. Gibson,Marc Kassis, Brett Smith,
PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF THE PACIFICno. 1054 (2023)
Journal of computational chemistryno. 11 (2023): 1119-1128
Marc Kassis,Steven L. Allen, Carlos Alverez,Ashley Baker,Ravinder K. Banyal,Robert Bertz,Charles Beichman,Aaron Brown, Matthew Brown,Kevin Bundy,Gerald Cabak,Sylvain Cetre,
ASTRONOMISCHE NACHRICHTEN (2023)
JOURNAL OF CHEMICAL PHYSICSno. 4 (2023)
Benjamin Ambrose, Victoria E. Hill,Robert A. Shaw,Tristan Johnston-Wood,Matthew Willmott, Callum Johnston,Rebecca Mächtel,Thorben Cordes,Eitan Lerner,J.G. Hill,Shimon Weiss,Timothy D. Craggs
Ground-based and Airborne Instrumentation for Astronomy VII (2022)
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