A. Reilly

发表

Density functional theory predictions of the mechanical properties of crystalline materials

Reabetswe Zwane, Anthony M. Reilly, Sarah Guerin, 2021, CrystEngComm.

Advances in Density-Functional Calculations for Materials Modeling

A. Tkatchenko, S. Lebègue, T. Björkman, 2019, Annual Review of Materials Research.

First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure

A. Tkatchenko, Anthony M. Reilly, Johannes Hoja, 2017 .

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional.

A. Tkatchenko, L. Kronik, J. Neaton, 2018, Journal of chemical theory and computation.

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

A. Tkatchenko, M. Scheffler, Guo‐Xu Zhang, 2018, New Journal of Physics.

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye-Waller factors.

C. Morrison, D. Rankin, K. McLean, 2011, Acta crystallographica. Section A, Foundations of crystallography.

Experimental equilibrium structures: application of molecular dynamics simulations to vibrational corrections for gas electron diffraction.

A. V. Zakharov, D. Wann, D. Rankin, 2009, The journal of physical chemistry. A.

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

The integration of solid‐form informatics into solid‐form selection

Cheryl L. Doherty, E. Pidcock, R. Docherty, 2015, The Journal of pharmacy and pharmacology.

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones.

Peter T. A. Galek, F. Allen, C. Groom, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.

H. Briesen, Anthony M. Reilly, A. Reilly, 2012, The Journal of chemical physics.

The gas-phase structure of the decasilsesquioxane Si(10)O(15)H(10).

H. Robertson, P. D. Lickiss, D. Wann, 2009, Dalton transactions.

Seamless and Accurate Modeling of Organic Molecular Materials.

Alexandre Tkatchenko, A. Tkatchenko, Anthony M. Reilly, 2013, The journal of physical chemistry letters.

Long-range correlation energy calculated from coupled atomic response functions.

Alexandre Tkatchenko, Robert A DiStasio, A. Tkatchenko, 2013, The Journal of chemical physics.

Temperature- and pressure-dependent densities, self-diffusion coefficients, and phase behavior of monoacid saturated triacylglycerides: toward molecular-level insights into processing.

H. Briesen, M. Greiner, A. Reilly, 2012, Journal of agricultural and food chemistry.

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals.

A. Tkatchenko, Anthony M. Reilly, A. Reilly, 2013, The Journal of chemical physics.

Role of dispersion interactions in the polymorphism and entropic stabilization of the aspirin crystal.

A. Tkatchenko, A. Reilly, 2014, Physical review letters.

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

A. Tkatchenko, Anthony M. Reilly, A. Reilly, 2015, Chemical science.

Many-body dispersion interactions in molecular crystal polymorphism.

A. Tkatchenko, J. Chelikowsky, R. Distasio, 2012, Angewandte Chemie.

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

C. Morrison, D. Wann, D. Rankin, 2013 .

Investigating anharmonicity using molecular dynamics calculations: the TM hydride series (PH(3))(3)MH(4), (M = Os, Ru and Fe).

C. Morrison, A. Reilly, 2010, Dalton transactions.

Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules.

Patrick McCabe, S. Price, Anthony M. Reilly, 2017, Journal of chemical theory and computation.

Sixth blind test of organic crystal-structure prediction methods.

Colin R Groom, C. Groom, Anthony M Reilly, 2014, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Efficient DNA Condensation by a C3 -Symmetric Codeine Scaffold.

A. Kellett, N. Gathergood, Anthony M. Reilly, 2018, ChemPlusChem.

The Gas-phase Structure of the Hexasilsesquioxane Si6O9(OSiMe3)6

P. D. Lickiss, D. Wann, D. Rankin, 2009 .

Generation of crystal structures using known crystal structures as analogues

Patrick McCabe, J. Cole, C. Groom, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

A detailed kinetic Monte Carlo study of growth from solution using MD-derived rate constants

H. Briesen, A. Reilly, 2012 .

The phonon spectrum of phase-I ammonia: reassignment of lattice mode symmetries from combined molecular and lattice dynamics calculations.

Chick C. Wilson, C. Morrison, G. Ackland, 2008, The journal of physical chemistry. A.

A Piezoelectric Ionic Cocrystal of Glycine and Sulfamic Acid

S. Tofail, Damien Thompson, M. Gleeson, 2021, Crystal growth & design.

Long-range correlation energy calculated from coupled atomic response functions.

A. Tkatchenko, R. Distasio, A. Ambrosetti, 2013, The Journal of chemical physics.

Decoding Supramolecular Packing Patterns from Computed Anisotropic Deformability Maps of Molecular Crystals

Damien Thompson, Sarah Guerin, Joaquin Klug, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

A. Tkatchenko, A. Reilly, 2015, Chemical science.

Electrodynamic response and stability of molecular crystals

Alexandre Tkatchenko, Noa Marom, Guo-Xu Zhang, 2012, 1211.1683.

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations.

C. Morrison, D. Rankin, S. Habershon, 2010, Journal of Chemical Physics.

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters.

C. Morrison, D. Rankin, Anthony M Reilly, 2011, Acta crystallographica. Section A, Foundations of crystallography.

New route to local order models for disordered crystalline materials: diffuse scattering and computational modeling of phloroglucinol dihydrate

Chick C. Wilson, C. Morrison, G. Craig, 2011 .

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

C. Morrison, D. Wann, D. Rankin, 2007 .

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

Alexandre Tkatchenko, Oded Hod, Leeor Kronik, 2018, Beilstein journal of organic chemistry.

Simulating thermal motion in crystalline phase-I ammonia.

C. Morrison, D. Rankin, S. Habershon, 2010, The Journal of chemical physics.