First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure
J Hoja, AM Reilly, A Tkatchenko - Wiley Interdisciplinary …, 2017 - Wiley Online Library
The understanding of the structure, stability, and response properties of molecular crystals at
finite temperature and pressure is crucial for the field of crystal engineering and their …
finite temperature and pressure is crucial for the field of crystal engineering and their …
Predicting molecular crystal properties from first principles: Finite-temperature thermochemistry to NMR crystallography
GJO Beran, JD Hartman, YN Heit - Accounts of Chemical …, 2016 - ACS Publications
Conspectus Molecular crystals occur widely in pharmaceuticals, foods, explosives, organic
semiconductors, and many other applications. Thanks to substantial progress in electronic …
semiconductors, and many other applications. Thanks to substantial progress in electronic …
A complete description of thermodynamic stabilities of molecular crystals
Predictions of relative stabilities of (competing) molecular crystals are of great technological
relevance, most notably for the pharmaceutical industry. However, they present a long …
relevance, most notably for the pharmaceutical industry. However, they present a long …
Anharmonic and quantum fluctuations in molecular crystals: A first-principles study of the stability of paracetamol
Molecular crystals often exist in multiple competing polymorphs, showing significantly
different physicochemical properties. Computational crystal structure prediction is key to …
different physicochemical properties. Computational crystal structure prediction is key to …
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
We present an assessment of the performance of several force fields for modelling
intermolecular interactions in organic molecular crystals using the X23 benchmark set. The …
intermolecular interactions in organic molecular crystals using the X23 benchmark set. The …
First-principles statistical mechanics of multicomponent crystals
The importance of configurational, vibrational, and electronic excitations in crystalline solids
of technological interest makes a rigorous treatment of thermal excitations an essential …
of technological interest makes a rigorous treatment of thermal excitations an essential …
First-principles stability ranking of molecular crystal polymorphs with the DFT+ MBD approach
J Hoja, A Tkatchenko - Faraday discussions, 2018 - pubs.rsc.org
The ability to accurately calculate the relative stabilities of numerous polymorphs of a given
molecular crystal is crucial for the success of any molecular crystal structure prediction …
molecular crystal is crucial for the success of any molecular crystal structure prediction …
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Molecular crystal structures, thermodynamics, and mechanical properties can vary
substantially with temperature, and predicting these temperature-dependencies correctly is …
substantially with temperature, and predicting these temperature-dependencies correctly is …
Reliable crystal structure predictions from first principles
R Nikhar, K Szalewicz - Nature Communications, 2022 - nature.com
An inexpensive and reliable method for molecular crystal structure predictions (CSPs) has
been developed. The new CSP protocol starts from a two-dimensional graph of crystal's …
been developed. The new CSP protocol starts from a two-dimensional graph of crystal's …
Ab initio molecular crystal structures, spectra, and phase diagrams
Conspectus Molecular crystals are chemists' solids in the sense that their structures and
properties can be understood in terms of those of the constituent molecules merely …
properties can be understood in terms of those of the constituent molecules merely …