List of works - Anthony M. Reilly

Accurate Gas-Phase Experimental Structures of Octasilsesquioxanes (Si8O12X8; X = H, Me)

article

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

scientific article published in March 2010

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

article

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

scientific article published on 31 July 2009

Generation of crystal structures using known crystal structures as analogues

scientific article published on 16 July 2016

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

scientific article published on 13 May 2016

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

scientific article

Long-range correlation energy calculated from coupled atomic response functions

scientific article published in May 2014

Many-body dispersion interactions in molecular crystal polymorphism

scientific article published on 16 May 2013

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

article

New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate

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

article

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

scientific article published on 22 May 2018

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

scientific article

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

scientific article published in Physical Review Letters

Seamless and Accurate Modeling of Organic Molecular Materials

scientific article published on 15 March 2013

Simulating thermal motion in crystalline phase-I ammonia

scientific article published in April 2010

Sixth blind test of organic crystal-structure prediction methods

scientific article published on 31 July 2014

Temperature- and Pressure-Dependent Densities, Self-Diffusion Coefficients, and Phase Behavior of Monoacid Saturated Triacylglycerides: Toward Molecular-Level Insights into Processing

scientific article published on 09 May 2012

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

scientific article published on 9 February 2018

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

article

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

scientific article

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

scientific article published on 18 April 2015

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

scientific article published in July 2013

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

scientific article published on 11 September 2017

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

article

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

article

What makes the huge 31P-31P coupling constants in S(PF2)2 and Se(PF2)2 vary so much with temperature?

scientific article published in February 2009

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

scientific article

List of works by Anthony M. Reilly

Accurate Gas-Phase Experimental Structures of Octasilsesquioxanes (Si8O12X8; X = H, Me)

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

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

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

Generation of crystal structures using known crystal structures as analogues

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

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

Long-range correlation energy calculated from coupled atomic response functions

Many-body dispersion interactions in molecular crystal polymorphism

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

New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate

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

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

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

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

Seamless and Accurate Modeling of Organic Molecular Materials

Simulating thermal motion in crystalline phase-I ammonia

Sixth blind test of organic crystal-structure prediction methods

Temperature- and Pressure-Dependent Densities, Self-Diffusion Coefficients, and Phase Behavior of Monoacid Saturated Triacylglycerides: Toward Molecular-Level Insights into Processing

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

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

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

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

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

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

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

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

What makes the huge 31P-31P coupling constants in S(PF2)2 and Se(PF2)2 vary so much with temperature?

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