Alston J. Misquitta

Queen Mary University of London — United Kingdom

Physics and Astronomy · Physical Sciences

29h-index5.0kcitations82works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(36), Spectroscopy and Quantum Chemical Studies(22), Molecular Junctions and Nanostructures(15), Crystallography and molecular interactions(14), X-ray Diffraction in Crystallography(11)

Publications82 total

Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a Molecule
The Journal of Physical Chemistry Letters·2026Open Access
Multi-center decomposition of molecular densities: A numerical perspective
The Journal of Chemical Physics·2025· 2 cited
Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters
Journal of Chemical Theory and Computation·2024· 7 cited
Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic Parameters
2024· 1 citedOpen Access
Multi-center decomposition of molecular densities: A numerical perspective
arXiv (Cornell University)·2024Open Access
Performance of point charge embedding schemes for excited states in molecular organic crystals
The Journal of Chemical Physics·2023· 5 citedOpen Access
Competition between ultralong organic phosphorescenceand thermally activated delayed fluorescence in dichloroderivatives of 9-benzoylcarbazole
2022Open Access
High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticles
Applied Physics Letters·2022· 2 citedOpen Access
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole
Physical Chemistry Chemical Physics·2022· 11 citedOpen Access
Reply to: On the observation of photo-excitation effects in molecules using muon spin spectroscopy
Nature Materials·2021
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields
Journal of Chemical Theory and Computation·2021· 34 citedOpen Access
A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction
The Journal of Chemical Physics·2021· 14 citedOpen Access
Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations
Carbon·2020· 7 citedOpen Access
First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water
Journal of Chemical Theory and Computation·2019· 1 citedOpen Access
Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching
The Journal of Physical Chemistry C·2019· 29 cited
First-Principles\nMany-Body Nonadditive Polarization\nEnergies from Monomer and Dimer Calculations Only: A Case Study on\nWater
arXiv (Cornell University)·2019Open Access
Nine questions on energy decomposition analysis
Journal of Computational Chemistry·2019· 148 citedOpen Access
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling
ACS Omega·2019· 22 citedOpen Access
Density-functional-based methods for calculations of intermolecular forces
2019
Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials
Molecular Simulation·2019
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Frequent Co-authors

Anthony J. Stone(12), Sarah L. Price(9), Krzysztof Szalewicz(9), Markus Kraft(6), Tim S. Totton(5), Martin T. Dove(5), Graeme M. Day(3), Bouke P. van Eijck(3), Julio C. Facelli(3), Marta B. Ferraro(3), Detlef W. M. Hofmann(3), John Kendrick(3), Frank J. J. Leusen(3), R. J. Needs(3), Marcus A. Neumann(3), Chris J. Pickard(3), Rafał Podeszwa(3), P.G. Karamertzanis(3), Gareth W. A. Welch(3), Claire S. Adjiman(2)