Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …
an important role in areas such as climate change and the production of drugs. As the early …
Machine learning interatomic potentials as emerging tools for materials science
Atomic‐scale modeling and understanding of materials have made remarkable progress,
but they are still fundamentally limited by the large computational cost of explicit electronic …
but they are still fundamentally limited by the large computational cost of explicit electronic …
A review of classical and nonclassical nucleation theories
S Karthika, TK Radhakrishnan… - Crystal Growth & …, 2016 - ACS Publications
Nucleation, the initial process in vapor condensation, crystal nucleation, melting, and
boiling, is the localized emergence of a distinct thermodynamic phase at the nanoscale that …
boiling, is the localized emergence of a distinct thermodynamic phase at the nanoscale that …
[PDF][PDF] Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman… - … Section B: Structural …, 2016 - journals.iucr.org
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …
Kinetics and mechanisms of aggregative nanocrystal growth
F Wang, VN Richards, SP Shields… - Chemistry of …, 2014 - ACS Publications
The aggregative growth and oriented attachment of nanocrystals and nanoparticles are
reviewed, and they are contrasted to classical LaMer nucleation and growth, and to Ostwald …
reviewed, and they are contrasted to classical LaMer nucleation and growth, and to Ostwald …
Nucleation of organic crystals—a molecular perspective
RJ Davey, SLM Schroeder… - Angewandte Chemie …, 2013 - Wiley Online Library
The outcome of synthetic procedures for crystalline organic materials strongly depends on
the first steps along the molecular self‐assembly pathway, a process we know as crystal …
the first steps along the molecular self‐assembly pathway, a process we know as crystal …
Prenucleation clusters and non-classical nucleation
In this contribution, we review the recent literature on an alternative crystallization pathway
involving stable clusters prior to nucleation and show that the prenucleation cluster pathway …
involving stable clusters prior to nucleation and show that the prenucleation cluster pathway …
Mechanism of zeolites crystal growth: new findings and open questions
This paper will review the crystal growth mechanism of zeolites and discuss some of the
latest findings in this field. A great effort has been dedicated in recent years to improving the …
latest findings in this field. A great effort has been dedicated in recent years to improving the …
Structure of ice crystallized from supercooled water
TL Malkin, BJ Murray, AV Brukhno… - Proceedings of the …, 2012 - National Acad Sciences
The freezing of water to ice is fundamentally important to fields as diverse as cloud formation
to cryopreservation. At ambient conditions, ice is considered to exist in two crystalline forms …
to cryopreservation. At ambient conditions, ice is considered to exist in two crystalline forms …
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 …