Anthony M. Reilly
Anthony M. Reilly
Assistant Professor in Computational Chemistry, Dublin City University
Verified email at - Homepage
Cited by
Cited by
Long-range correlation energy calculated from coupled atomic response functions
A Ambrosetti, AM Reilly, RA DiStasio Jr, A Tkatchenko
The Journal of chemical physics 140 (18), 18A508, 2014
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
AM Reilly, A Tkatchenko
The Journal of chemical physics 139 (2), 024705, 2013
Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism
N Marom, RA DiStasio, V Atalla, S Levchenko, AM Reilly, JR Chelikowsky, ...
Angewandte Chemie International Edition 52 (26), 6629-6632, 2013
van der Waals dispersion interactions in molecular materials: Beyond pairwise additivity
AM Reilly, A Tkatchenko
Chemical Science 6 (6), 3289-3301, 2015
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
AM Reilly, A Tkatchenko
Physical Review Letters 113 (5), 055701, 2014
Seamless and Accurate Modeling of Organic Molecular Materials
AM Reilly, A Tkatchenko
The Journal of Physical Chemistry Letters 4 (6), 1028-1033, 2013
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure
J Hoja, AM Reilly, A Tkatchenko
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1294, 2017
Accurate Gas-Phase Experimental Structures of Octasilsesquioxanes (Si8O12X8; X= H, Me)
DA Wann, RJ Less, F Rataboul, PD McCaffrey, AM Reilly, HE Robertson, ...
Organometallics 27 (16), 4183-4187, 2008
Electrodynamic response and stability of molecular crystals
B Schatschneider, JJ Liang, AM Reilly, N Marom, GX Zhang, ...
Physical Review B 87 (6), 060104, 2013
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
GX Zhang, AM Reilly, A Tkatchenko, M Scheffler
New Journal of Physics 20 (6), 063020, 2018
Experimental Equilibrium Structures: Application of Molecular Dynamics Simulations to Vibrational Corrections for Gas Electron Diffraction
DA Wann, AV Zakharov, AM Reilly, PD McCaffrey, DWH Rankin
The Journal of Physical Chemistry A 113 (34), 9511-9520, 2009
Advances in Density-Functional Calculations for Materials Modeling
RJ Maurer, C Freysoldt, AM Reilly, JG Brandenburg, OT Hofmann, ...
Annual Review of Materials Research 49, 1-30, 2019
The integration of solid‐form informatics into solid‐form selection
N Feeder, E Pidcock, AM Reilly, G Sadiq, CL Doherty, KR Back, ...
Journal of Pharmacy and Pharmacology 67 (6), 857-868, 2015
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
AK Manna, S Refaely-Abramson, AM Reilly, A Tkatchenko, JB Neaton, ...
Journal of chemical theory and computation 14 (6), 2919-2929, 2018
Modeling crystal growth from solution with molecular dynamics simulations: Approaches to transition rate constants
AM Reilly, H Briesen
The Journal of chemical physics 136, 034704, 2012
Simulating thermal motion in crystalline phase-I ammonia
AM Reilly, S Habershon, CA Morrison, DWH Rankin
The Journal of chemical physics 132, 134511, 2010
Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules
L Iuzzolino, AM Reilly, P McCabe, SL Price
Journal of Chemical Theory and Computation 13 (10), 5163-5171, 2017
Temperature-and Pressure-Dependent Densities, Self-Diffusion Coefficients, and Phase Behavior of Monoacid Saturated Triacylglycerides: Toward Molecular-Level Insights into …
M Greiner, AM Reilly, H Briesen
Journal of agricultural and food chemistry 60 (20), 5243-5249, 2012
Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations
AM Reilly, S Habershon, CA Morrison, DWH Rankin
The Journal of chemical physics 132, 094502, 2010
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