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School of Physical and Chemical Sciences

Dr Alston J. Misquitta

Alston J.

Lecturer in Condensed Matter and Materials Physics

Email: a.j.misquitta@qmul.ac.uk
Telephone: 020 7882 3427
Room Number: G.O. Jones Building, Room 216
Website: https://wiki.ph.qmul.ac.uk/ccmmp/AJMPublic/camcasp
Office Hours: These change from semester to semester but will usually be: Tuesdays: 2pm to 3pm Thursdays: 2pm to 3pm

Profile

My primary expertise is in the field of intermolecular interactions. Here I have made major advances in the fundamental electronic structure methods that are used. One of these is the symmetry-adapted perturbation theory based on density-functional theory, or SAPT(DFT). I have also developed advanced methods for computing molecular properties in distributed form: these include the ISA-DMA multipole moments, ISA-Pol frequency-dependent polarizabilities and dispersion models, andWSM polarizabiliity and dispersion models. All of these methods, as well as key methods to combine them to generate intermolecular force-fields, are implemented in the CamCASP program which has been written by me and my long-term collaborator, Prof. Anthony Stone (Cambridge). 

Publications:

Websites:

 Some of the recent developments I have played a major role in includes:

  1. Development of the MASTIFF and SlaterFF models in collaboration with Prof JR Schmidt (Madison)
  2. ISA-Pol algorithm for distributed frequency-dependent polarizabilities.
  3. ISA-DMA multipoles that are proving to be some of the most accurate available. 
  4. Many-body interaction models in CamCASP, with applications to the pyridine crystal. We found a third form of the pyridine crystal using the model derived from CamCASP.
  5. Anomalous dispersion models in trimers of 1D wires. This is a follow-on from a previous ground-breaking work on dispersion interactions in pairs of 1D wires
  6. Following on from earlier work on soot formation in combustion engines, we have begun exploring new and novel mechanisms to try to explain how PAHs aggregate to form black carbon. This is collaboration with Prof Markus Kraft and his group in Cambridge. For an overview of the issues see this paper on soot formation. 

Collaborators & Friends

  1. Prof Anthony J. Stone (Cambridge)
  2. Prof Sally L. Price (UCL)
  3. Prof Markus Kraft (Cambridge)
  4. Prof Jean-Philip Piquemal (Sorbonne)
  5. Dr Rachel Crespo-Otero (SBCS, QMUL)
  6. Prof Piotr Zuchowski (Torun, Poland)
  7. Dr John Dennis (SPA, QMUL)
  8. Prof Martin Dove (SPA, QMUL)

Teaching

Current teaching:

Previous Teaching:

  • Scientific Laboratory (SPA4018)
  • Synoptic Physics
  • Computational Condensed Matter Physics

 

Research

Research Interests:

A. Research Summary

The main focus of my research is the field of intermolecular interactions.  I work on both the theoretical and computational aspects of this subject, and have made significant contributions to this field through the development of SAPT(DFT) (a symmetry-adapted perturbation theory based on density functional theory) and the Misquitta-Williams-Stone (WSM) method for molecular properties.

These methods---now in use by a number of research groups worldwide---have been made available to the community through the SAPT and CamCASP programs, the latter of which I am the lead author.

In brief, SAPT(DFT) (also known as DFT-SAPT) is an electronic structure method for calculation of intermolecular interaction energies that has a computational cost similar to MP2 but an accuracy close to CCSD(T) (one of the most advanced and accurate electronic structure methods that can be applied to moderately sized problems). 

Additionally, the interaction energy from SAPT(DFT) is naturally split into physical components, such as the electrostatic, exchange, polarization and dispersion energies. This, combined with accurate distributed molecular properties from the WSM method, allow the construction of analytic potentials and provide a deep insight into the physical processes of molecular aggregation.

I work on the development and application of these methods. Currently my projects include:

  • Methods for molecular properties: To develop an interaction model we need very accurate molecular prooperties in distributed form. Together with my long-term collaborator, Prof Anthony Stone, I have developed several methods for accurately determining distributed molecular multipoles, polarizabilities, and dispersion coefficients. These are based on the basis-space ISA (BS-ISA) algorithm that I continue to work on an improve. You can find these methods - BS-ISA, ISApol and ISA-based density distribution schemes - in the CamCASP code.
  • Potentials: Using SAPT(DFT) and the WSM methods to calculate very detailed intermolecular potentials. These include the effects of atomic anisotropy and polarizability.
  • Organic Crystals: These potentials can then be used to predict the most stable structures of small ro meduim-sized organic molecules. Together with the group of Prof. Sally Price (UCL) and Prof Anthony Stone (Cambridge), I have been able to predict the crystal structure of C6Br2ClFH2 in the 2007 Blind Test of Crystal Structure Prediction organised by the CCDC. This was quite an achievement - the first for a completely ab initio method. Since then I have applied even more advanced and detailed models to study the interactions in pyridine (and we found a high-pressure phase that was found experimentally in a parallel study), and very recently to TNB.
  • Small-gap, extended systems: The interactions between extended (1 or 2-dimensional) systems with small HOMO-LUMO (band) gaps is qualitatively different from that between insulators. This was a significant result of some  recent work I have done with Ali Alavi, James Spencer and Anthony Stone. This has opened up a lot of possibilities as small-gap systems like carbon nanotubes and organic molecular wires are the basic components of a lot of work on nano-fabrication and nano-devices.
  • Dispersion-corrected DFT: I am also currently working on very accurate dispersion corrections for DFT methods specifically applicable to water ice. My goal here is to achieve far higher accuracies than has been possible so far. The SAPT(DFT) and WSM methods are crucial here as I derive all parameters based on theory alone. This work, which is in it's final stages, can be readily extended to other systems.
  • Soot: Soot particles are aggregates of polyaromatic
    hydrocarbons (planar molecules of carbon and hydrogen atoms). Even at 2000K, the temperature in a petrol engine, the attractions between
    such molecules can be strong enough to cause them to aggregate, forming elementary soot particles. In collaboration with  Tim Totton, Markus Kraft (both in Chemical Engineering) and Dwaipayan Chakrabarti (Chemistry), I am trying to provide a detailed description of the structure and dynamics of these particles, and thence to understand the behaviour of reactant gases within them. This information, which cannot be obtained experimentally, is crucial for engine modelling, and could result in engines that produce little or no soot. There are important reasons why we need this: one is that smoke inhalation is the cause of many deaths (around 400,000 in India alone), and another is that soot is now thought to be second only to carbon dioxide in its effect on global warming, through its ability to absorb radiation in the upper atmosphere (Myhre, Science,2009).
    Because soot has a lifetime of just a few days, improvements to combustion engines will have an almost immediate impact on global climate.

B. Click here for Full Publication List (ResearchID) or my publications on Google Scholar

The Google Scholar page is usually more up-to-date and does not need a login to see the contents. I an active on Research Gate where you can find my papers as well as other information. 

C. Selected Articles

A. J. Misquitta and A. J. Stone, ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure, Theoretical Chemistry Accounts 137 (11), 153. (This paper is in a special collection dedicated to the memory of a a friend and colleague: Dr Janos Angyan)

A. A. Aina, A. J. Misquitta, S. L. Price, From dimers to the solid-state: distributed intermolecular force-fields for pyridine, The Journal of chemical physics 147 (16), 161722

A. J. Misquitta and A. J. Stone, Ab initio atom-atom potentials using CamCASP:  Theory and application to many-body models for the pyridine dimer',  J. Chem. Theor. Comput., 12,  4184--4208 (2016).

A. J. Misquitta, J. Spencer, A. J. Stone and A. Alavi. Dispersion interactions between semi-conducting wires, Phys. Rev. B, 82, 075312-7 (2010).

A. J. Misquitta, G. W. A. Welch, A. J. Stone and S. L. Price. A first principles prediction of the crystal structure of C6Br2ClFH2, Chem. Phys. Lett. 456, 105(2008).

A. J. Stone and A. J. Misquitta. Atom-atom potentials from ab initio calculations, Int. Rev. Phys. Chem. 26, 193(2007).

A. J. Misquitta, B. Jeziorski, and K. Szalewicz. Dispersion energy from density-functional theory description of monomers, Phys. Rev. Lett. 91, 033201(2003).

A. J. Misquitta and K. Szalewicz. Intermolecular forces from asymptotically corrected density functional description of monomers, Chem. Phys. Lett. 357, 301(2002).

D. Software

CamCASP is a collection of scripts and programs for the calculation ab initio of distributed multipoles, polarizabilities, dispersion coefficients and repulsion parameters for individual molecules, and interaction energies between pairs of molecules using SAPT(DFT). Authors: A. J. Misquitta and A. J. Stone. Web site: http://www-stone.ch.cam.ac.uk/  For the CamCASP wiki see this link. The CamCASP code can also be obtained (as a binary) from Prof Stone's CamCASP GitLab. If you would like to access the source code please contact me.

SAPT2008: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Web site: http://www.physics.udel.edu/ szalewic/SAPT.

Examples of research funding:

Recent funding:

My interaction on both these projects is focused on bringing first-rinciples force-fields and the very latest developments in Intermolecular Interactions into the models used in simulations with the Tinker and Tinker-HP codes. My collaborators here are Prof Jean-Philip Piquemal (UPMC, Sorbonne) and Dr Louis Lagardere (CNRS). 

Publications

https://scholar.google.co.uk/citations?user=EN4O3m0AAAAJ&hl=en

    • Naseem-Khan S, Gresh N, Misquitta AJ et al. (2021), Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields $nameOfConference


    • Aina AA, Misquitta AJ, Price SL (2021), A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. $nameOfConference


    • Jingliang M, Wang K, Murahari P et al. (2021), Reply to: On the observation of photo-excitation effects in molecules using muon spin spectroscopy $nameOfConference


    • Liu T, Misquitta AJ, Abrahams I et al. (2020), Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations $nameOfConference


    • Naseem-Khan S, Gresh N, Misquitta A et al. (2020), Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields $nameOfConference

    • Gilmore RAJ, Dove MT, Misquitta AJ (2019), First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water. $nameOfConference


    • Tan L, Pickard CJ, Yu K et al. (2019), Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching $nameOfConference


    • Tan L, Misquitta AJ, Sapelkin A et al. (2019), X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide. $nameOfConference


    • Gilmore RAJ, Dove MT, Misquitta AJ (2019), First-principles many-body non-additive polarization energies from monomer and dimer calculations only : A case study on water $nameOfConference

    • Andrés J, Ayers PW, Boto RA et al. (2019), Nine questions on energy decomposition analysis. $nameOfConference


    • Aina AA, Misquitta AJ, Phipps MJS et al. (2019), Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. $nameOfConference


    • Szalewicz K, Podeszwa R, Misquitta A et al. (2019), Density-functional-based methods for calculations of intermolecular forces $nameOfConference


    • Gilmore RAJ, Misquitta AJ, Dove MT (2019), Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials $nameOfConference


    • Bowal K, Martin JW, Misquitta AJ et al. (2019), Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics $nameOfConference


    • Misquitta AJ, Stone AJ (2018), ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure $nameOfConference


    • Van Vleet MJ, Misquitta AJ, Schmidt JR (2018), New angles on standard force fields: towards a general approach for treating atomic-level anisotropy $nameOfConference

    • Misquitta AJ, Stone AJ (2018), ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure $nameOfConference

    • Tan L, Misquitta AJ, Sapelkin A et al. (2018), X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphide $nameOfConference

    • Van Vleet MJ, Misquitta AJ, Schmidt JR (2018), New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy. $nameOfConference


    • Aina AA, Misquitta AJ, Price SL (2017), From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. $nameOfConference


    • Gao M, Misquitta AJ, Yang C et al. (2017), Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks $nameOfConference


    • Liu T, Misquitta AJ, Abrahams I et al. (2017), Structural Identification of 11 of the 19 Isomers of the Opv Acceptor Bispcbm Via 13 c NMR and UV-Vis Absorption Spectroscopy, and Cyclic Voltammetry, Coupled with DFT Simulations $nameOfConference


    • Bertoni C, Slipchenko LV, Misquitta AJ et al. (2017), Multipole Moments in the Effective Fragment Potential Method. $nameOfConference


    • Misquitta AJ (2017), Intermolecular interactions $nameOfConference


    • DREW AJ, wang K, Murahari P et al. (2016), Temporal mapping of photochemical reactions and molecular excited states with carbon specificity $nameOfConference


    • Wang K, Schulz L, Willis M et al. (2016), Spintronic and Electronic Phenomena in Organic Molecules Measured with μSR $nameOfConference


    • Misquitta AJ, Stone AJ (2016), Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer. $nameOfConference


    • Misquitta AJ, Stone AJ (2016), Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine Dimer $nameOfConference


    • Misquitta AJ, Stone AJ (2016), Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer $nameOfConference

    • Van Vleet MJ, Misquitta AJ, Stone AJ et al. (2016), Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. $nameOfConference


    • Reilly AM, Cooper RI, Adjiman CS et al. (2016), Report on the sixth blind test of organic crystal structure prediction methods. $nameOfConference


    • Van Vleet MJ, Misquitta AJ, Stone AJ et al. (2016), Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields $nameOfConference

    • Gao M, Misquitta AJ, H. N. Rimmer L et al. (2016), Molecular dynamics simulation study of various zeolitic imidazolate framework structures $nameOfConference


    • Misquitta AJ, Stone AJ (2015), Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer $nameOfConference

    • Misquitta AJ, Stone AJ (2015), Ab initio atom-atom potentials using CamCASP: Theory and application to multipole models for the pyridine dimer $nameOfConference

    • Misquitta AJ (2015), Intermolecular Interactions $nameOfConference


    • Misquitta AJ, Stone AJ, Fazeli F (2014), Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure. $nameOfConference


    • Misquitta AJ, Stone AJ, Fazeli F (2014), Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure $nameOfConference

    • Rob F, Misquitta AJ, Podeszwa R et al. (2014), Localized overlap algorithm for unexpanded dispersion energies. $nameOfConference


    • Misquitta AJ, Maezono R, Drummond ND et al. (publicationYear), Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires $nameOfConference


    • Misquitta AJ (2013), Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory $nameOfConference


    • Fang H, Dove MT, Rimmer LHN et al. (2013), Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ $nameOfConference


    • Misquitta AJ, Maezono R, Drummond ND et al. (2013), Anomalous non-additive dispersion interactions in systems of three one-dimensional wires $nameOfConference

    • Misquitta AJ (2013), Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory $nameOfConference

    • Fang H, Dove MT, Rimmer LHN et al. (2013), Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ $nameOfConference

    • Griffiths GIG, Misquitta AJ, Fortes AD et al. (2012), High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory. $nameOfConference


    • Totton TS, Misquitta AJ, Kraft M (2012), A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures. $nameOfConference


    • Misquitta AJ (2012), Intermolecular interactions $nameOfConference


    • Griffiths GIG, Misquitta AJ, Fortes AD et al. (2011), High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory $nameOfConference

    • Bardwell DA, Adjiman CS, Arnautova YA et al. (2011), Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. $nameOfConference


    • Totton TS, Misquitta AJ, Kraft M (2011), Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite. $nameOfConference


    • Totton TS, Misquitta AJ, Kraft M (2011), A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons $nameOfConference


    • Szalewicz K, Rob F, Cencek W et al. (2011), Local symmetry-adapted perturbation theory $nameOfConference

    • Misquitta AJ, Spencer J, Stone AJ et al. (2010), Dispersion interactions between semiconducting wires $nameOfConference


    • Misquitta AJ, Spencer J, Stone AJ et al. (2010), Dispersion interactions between semiconducting wires $nameOfConference

    • Totton TS, Chakrabarti D, Misquitta AJ et al. (2010), Modelling the internal structure of nascent soot particles $nameOfConference


    • Totton TS, Misquitta AJ, Kraft M (2010), A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons $nameOfConference


    • Stone AJ, Misquitta AJ (2009), Charge-transfer in Symmetry-Adapted Perturbation Theory $nameOfConference


    • Day GM, Cooper TG, Cruz-Cabeza AJ et al. (2009), Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. $nameOfConference


    • Misquitta AJ, Welch GWA, Stone AJ et al. (2008), A first principles prediction of the crystal structure of C6Br2ClFH2 $nameOfConference


    • Welch GWA, Karamertzanis PG, Misquitta AJ et al. (2008), Is the induction energy important for modeling organic crystals? $nameOfConference


    • Misquitta AJ, Stone AJ, Price SL (2008), Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energies $nameOfConference


    • Misquitta AJ, Stone AJ (2008), Accurate induction energies for small organic molecules: 1. Theory $nameOfConference


    • Misquitta AJ, Stone AJ (2008), Dispersion energies for small organic molecules: first row atoms $nameOfConference


    • Stone AJ, Misquitta AJ (2007), Atom-atom potentials from ab initio calculations $nameOfConference


    • Misquitta AJ, Stone AJ (2006), Distributed polarizabilities obtained using a constrained density-fitting algorithm. $nameOfConference


    • Misquitta AJ, Podeszwa R, Jeziorski B et al. (2005), Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations. $nameOfConference


    • Misquitta AJ, Szalewicz K (2005), Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers. $nameOfConference


    • Tchoukova E, Misquitta AJ (2004), Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory. $nameOfConference

    • Misquitta AJ (2004), Interaction energies from a symmetry-adapted perturbation theory based on density functional theory. $nameOfConference

    • Podeszwa R, Misquitta AJ, Szalewicz K (2004), Symmetry-adapted perturbation theory approach to intermolecular interactions based on the density functional theory description of monomers. $nameOfConference

    • Misquitta AJ, Jeziorski B, Szalewicz K (2003), Dispersion energy from density-functional theory description of monomers. $nameOfConference


    • Misquitta AJ, Szalewicz K (2002), Intermolecular forces from asymptotically corrected density functional description of monomers $nameOfConference


    • Murdachaew G, Misquitta AJ, Bukowski R et al. (2001), Intermolecular potential energy surfaces and spectra of Ne-HCN complex from ab initio calculations $nameOfConference


    • Misquitta AJ, Bukowski R, Szalewicz K (2000), Spectra of Ar-CO2 from ab initio potential energy surfaces $nameOfConference


Supervision

Research Group

  1. Amir Sidat (PhD candidate) : Amir works with me and Dr Rachel Crespo-Otero on a project involving molecular crystals with excited state molecules. He is exploring the use of embedding techniques based on SAPT. 
  2. Lei Tan (PhD candidate) : Lei is working on methods for exloring the structure-space of functionalised quantum nanodots. She uses a variety of methods to find candidate structures of CdSe and CdS dots, and is active in developing new and novel techniques to map out the energy landscape of these technologically important materials.
  3. Alex Aina (PhD candidate) (AWE funded through UCL) : Alex is working on using ab initio models derived using CamCASP to explore the crystal energy landscape of energetic materials. He is interested in the issues of molecular conformation flexibility on the models, and seeks to find robust methods to make the development of polarizable models easy. Alex has found a third form of pyridine during the course of one of his studies. 
  4. Tong Liu (PhD candidate) : Tond is working on functionalised fullerenes and is interested in their use as efficient photo-voltaic devices. She has used TDDFT to study the conformer-excitation energy relation and has developed a scheme for tuning the range-separation parameter for these materials.
  5. Harry Campion (Master's project student) : Harry has worked on the linear-response kernel used in SAPT(DFT). He is currently working on an alternative for the problematic delta-HF term in SAPT and SAPT(DFT). He is also interested in charge-transfer and is making a systematic study of the charge movement in strongly bound complexes. 
  6. Gianluca Cientanni (Master's project student) : Gianluca is working on a Python project to better handle the large amounts of data we produce in our calculations. He has written a set of functions around a JSON database with which data collection, querying and visualisation will be made easy. The goal here is to facilitate research by making data-handling quick and easy.
  7. Soumik Ghosh (EuroMasters) : Soumik is working on aspects of the van der Waals models for low-dimensional systems. He seeks to understand how these models behave as the HOMO-LUMO gap closes, and is using the ISA-Pol model to develop and analyse the dispersion models.
  8. Frasier Ng Zu Quan (Master's project student) : Frasier is delving into a recent controversary in the field. It has been shown that in confinement the van der Waals energy can be repulsive. This is a surprise as it has been so far thought to be always attractive at the two-body level. Frasier is hoping to shed some light on the problem by replicating and cross-checking the derivation. 

Research Projects on offer

For my primary research interests see my Research Pages. You will get a good idea of the kinds of research projects at hand from there. Here are some example projects (that are usually out of date!) I would be happy to discuss other project possibilities.

Project TitleDescription 
A new generation of interaction models This is a constant topic of research. We are always seeking to improve our interaction models and make them every more accurate and predictive. This kind of research is often done in collaboration with some of my colleagues (in the UK, France, or elsewhere) who apply these models to complex and challenging systems.  
Ab initio methods for electronic charge-transfer Charge-transfer (CT is one of the more controversial ideas in the field of intermolecular interactions. A lot of research groups try to define it and while they sometimes agree, more often they do not. But the CT energy  is very important in strongly polarizable systems such as water, or any system with strong hydrogen bonding, and perhaps even more generally when weak covalent bonds start to form. We need a good physical model to account for this energy and we need to be able to compute it accurately (what ever this means). The CT energy forms the basis of the polarization models I develop. In this project we will explore many ideas for calculating the CT energy and the charge transfered, and hopefully use this knowledge in better and more accurate many-body models.

Interaction energy models based on the denstiy

We undertsand how to create detailed and accurate many-body interaction models based on SAPT(DFT) and very accurate distributed molecular properties (multipoles, polarizabilities) all computed from first-principles. But though we have made strides in making this much easier than it once way, it is still tedious. Here we will attempt to make many of these steps easier by using information theory and machine learning.

Intermolecular interactions in a excited state

Here we will develop new methods/codes for evaluating the interaction energy in systems where one or more molecule is in an excited state. This is a project in collaboration with Dr Rachel Crespo-Otero (SBCS, QMUL), and Prof Piotr Zuchowski (Torun, Poland). Here we will combine perturbative and non-perturbative methods to develop a new method that will allow us to explore interactions in systems that are photo-excited. This is a new and very exciting field of research. 

 

Public Engagement

2019: Two summer students hosted in my group. Karen Wong and Harveen Kaur are both from London Schools. They spent a month shadowing my work with the help of Lei Tan (PhD candidate). Karen was funded by the Nuffield Foundation.   

2014: Organiser of the SPA contribution to the World Arduino Day celebration held at QMUL. We showcased our collection of BOE BOTs (autonomous robots), and various projects based on the Arduino.

2012-2015: Frequent participant in the Summer Outreach activities organised in the SPA by Tom Horner from our outreach department. 

Performance

Selected Invited Talks

  1. 2019: Institute for Chemisty at the University of Graz (Boese group)
  2. 2019: Invited talk in Molecular Properties at ISTCP 2019, the 10th Triennial Congress of the International Society for Theoretical Chemical Physics to be held in Tromsø. 
  3. 2019: Invited talk at the Tinker-CHARMM meeting in Paris.
  4. 2018: Invited talk at Nicholas Copernicus University in Torun. In the group of Prof Piotr Zuchowski.
  5. 2017: Invited talk at the TSRC workshop on Intermolecular Interactions held in Arenas de Cabrales, Spain. 
  6. 2017: Invited talk at the CESTC meeting in Wisła, Poland.

Apart from these, I am a regular speaker at CECAM and TSRC workshops and have given numerous talks around the UK and in the US and other EU contries (Germany, France, Poland).

Conferences Organised

  1. 2016: CECAM workshop on Density- and Response-density -based models for Intermolecular Interactions in Molecular assemblies and solids. Organised in Nancy together with Janos Angyan, Dario Rocca and Andreas Hesselmann. 

Visiting positions

  1. 2017: Visiting professorship at UPMC, Sorbonne, in the group of Prof. Jean-Philip Piquemal.
  2. 2014: Visiting professorship at Université de Nancy, in the group of Dr Janos Angyan. 
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