Multi-center decomposition of molecular densities: A numerical perspective

Authors: Cheng, YingXing, Cancès, Eric, Ehrlacher, Virginie, Misquitta, Alston J., Stamm, Benjamin

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2405.08455

The Greeks: Struggle for Excellence by Robert W. Aldred, Gary Birchall, and Douglas M. Gray (review)

Authors: Alston, J. Winifred

Source: Echos du monde classique: Classical news and views. 19(3):101-102

Availability: https://muse.jhu.edu/article/656377

Classics Illustrated Dictionary by Dr. J. W. Fuchs (review)

Authors: Alston, J. Winifred

Source: Echos du monde classique: Classical news and views. 20(2):71-72

Availability: https://muse.jhu.edu/article/656333

Multi-center decomposition of molecular densities: A numerical perspective.

Authors: Cheng, YingXing, Cancès, Eric, Ehrlacher, Virginie, Misquitta, Alston J., Stamm, Benjamin

Source: Journal of Chemical Physics; 2/21/2025, Vol. 162 Issue 7, p1-20, 20p

Subject Terms: ATOMIC charges, STOCKHOLDERS, COMPARATIVE method, ENTROPY, DENSITY

First-principles many-body non-additive polarization energies from monomer and dimer calculations only : A case study on water

Authors: Gilmore, Rory A. J., Dove, Martin T., Misquitta, Alston J.

Subject Terms: Physics - Chemical Physics, Physics - Atomic and Molecular Clusters, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1908.04668

New angles on standard force fields: towards a general approach for treating atomic-level anisotropy

Authors: Van Vleet, Mary J., Misquitta, Alston J., Schmidt, J. R.

Source: J. Chem. Theory Comput., 2018, 14 (2), pp 739--758

Subject Terms: Physics - Atomic Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1807.07096

ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure

Authors: Misquitta, Alston J., Stone, Anthony J.

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics, Quantum Physics

Access URL: http://arxiv.org/abs/1806.06737

X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphide

Authors: Tan, Lei, Misquitta, Alston J, Sapelkin, Andrei, Fang, Le, Wilson, Rory M, Zhang, Baowei, Zhu, Tingting, Riehle, Frank S, Han, Shuo, Yu, Kui, Dove, Martin T

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/1806.03274

Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazoleElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cp04802g

Authors: Sidat, Amir, Hernández, Federico J., Stojanović, Ljiljana, Misquitta, Alston J., Crespo-Otero, Rachel

Source: Physical chemistry chemical physics. 24(48):29437-29450

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100168303086.0x000001&indx=1&recIds=ETOCvdc_100168303086.0x000001

Performance of point charge embedding schemes for excited states in molecular organic crystals.

Authors: Sidat, Amir, Ingham, Michael, Rivera, Miguel, Misquitta, Alston J., Crespo-Otero, Rachel

Source: Journal of Chemical Physics; 12/28/2023, Vol. 159 Issue 24, p1-19, 19p

Subject Terms: MOLECULAR crystals, EXCITED states, TIME-dependent density functional theory, APPROXIMATION theory, ATOMIC charges

Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

Authors: Van Vleet, Mary J., Misquitta, Alston J., Stone, Anthony J., Schmidt, J. R.

Subject Terms: Physics - Atomic Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1606.00734

Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer

Authors: Misquitta, Alston J., Stone, Anthony J.

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1512.06155

Ab initio atom-atom potentials using CamCASP: Theory and application to multipole models for the pyridine dimer

Authors: Misquitta, Alston J., Stone, Anthony J.

Subject Terms: Physics - Atomic Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1512.06150

Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations

Authors: Liu, Tong, Misquitta, Alston J., Abrahams, Isaac, Dennis, T. John S.

Source: In Carbon March 2021 173:891-900

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

Authors: Naseem-Khan, Sehr, Gresh, Nohad, Misquitta, Alston J., Piquemal, Jean-Philip

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(5):2759-2774

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632735714&indx=1&recIds=ETOCRN632735714

Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure

Authors: Misquitta, Alston J., Stone, Anthony J., Fazeli, Farhang

Subject Terms: Condensed Matter - Materials Science, Physics - Atomic and Molecular Clusters, Physics - Chemical Physics, Physics - Computational Physics, Quantum Physics

Access URL: http://arxiv.org/abs/1409.5875

Anomalous non-additive dispersion interactions in systems of three one-dimensional wires

Authors: Misquitta, Alston J., Maezono, Ryo, Drummond, Neil D., Stone, Anthony J., Needs, Richard J.

Source: Phys. Rev. B 89, 045140 (2014)

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Atomic and Molecular Clusters, Physics - Computational Physics, Quantum Physics

Access URL: http://arxiv.org/abs/1308.1557

Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory

Authors: Misquitta, Alston J.

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science, Physics - Atomic and Molecular Clusters

Access URL: http://arxiv.org/abs/1308.1231

Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$

Authors: Fang, Hong, Dove, Martin T., Rimmer, Leila H. N., Misquitta, Alston J.

Source: Physical Review B 88,104306 (2013)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1304.4789

High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory

Authors: Griffiths, Gareth I. G., Misquitta, Alston J., Fortes, A. Dominic, Pickard, Chris J., Needs, Richard J.

Subject Terms: Condensed Matter - Materials Science, Quantum Physics

Access URL: http://arxiv.org/abs/1112.2636