Lista de obras - Anthony M. Reilly - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 2009

Generation of crystal structures using known crystal structures as analogues

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2010

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

artículo científico publicado en 2014

Many-body dispersion interactions in molecular crystal polymorphism

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

Seamless and Accurate Modeling of Organic Molecular Materials

artículo científico publicado en 2013

Simulating thermal motion in crystalline phase-I ammonia

artículo científico publicado en 2010

Sixth blind test of organic crystal-structure prediction methods

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 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).

artículo científico publicado en 2009

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

artículo científico publicado en 2015

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

artículo científico publicado en 2013

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

artículo científico publicado en 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?

artículo científico publicado en 2009

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

artículo científico publicado en 2015

Lista de obras de 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