TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

S Seritan, C Bannwarth, BS Fales… - Wiley …, 2021 - Wiley Online Library
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

The role of polymer mechanochemistry in responsive materials and additive manufacturing

MA Ghanem, A Basu, R Behrou, N Boechler… - Nature Reviews …, 2021 - nature.com
The use of mechanical forces to chemically transform polymers dates back decades. In
recent years, the use of mechanochemistry to direct constructive transformations in polymers …

Conceptual density functional theory: status, prospects, issues

P Geerlings, E Chamorro, PK Chattaraj… - Theoretical Chemistry …, 2020 - Springer
This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

Validation of the CoGEF method as a predictive tool for polymer mechanochemistry

IM Klein, CC Husic, DP Kovács… - Journal of the …, 2020 - ACS Publications
The development of force-responsive molecules called mechanophores is a central
component of the field of polymer mechanochemistry. Mechanophores enable the design …

Polymer mechanochemistry: from destructive to productive

J Li, C Nagamani, JS Moore - Accounts of chemical research, 2015 - ACS Publications
Conspectus When one brings “polymeric materials” and “mechanical action” into the same
conversation, the topic of this discussion might naturally focus on everyday circumstances …

The historical development of mechanochemistry

L Takacs - Chemical Society Reviews, 2013 - pubs.rsc.org
This paper reviews the history of mechanochemistry. It begins with prehistoric times, when
reactions could be initiated during grinding and rubbing accidentally, and follows the main …

Mechanochemical unzip** of insulating polyladderene to semiconducting polyacetylene

Z Chen, JAM Mercer, X Zhu, JAH Romaniuk, R Pfattner… - Science, 2017 - science.org
Biological systems sense and respond to mechanical stimuli in a complex manner. In an
effort to develop synthetic materials that transduce mechanical force into multifold changes …

Mechanically-induced chemical changes in polymeric materials

MM Caruso, DA Davis, Q Shen, SA Odom… - Chemical …, 2009 - ACS Publications
Engineering applications of synthetic polymers are widespread due to their availability,
processability, low density, and diversity of mechanical properties (Figure 1a). Despite their …

Mechanochemical activation of covalent bonds in polymers with full and repeatable macroscopic shape recovery

GR Gossweiler, GB Hewage, G Soriano… - ACS Macro …, 2014 - ACS Publications
Covalent mechanochemistry within bulk polymers typically occurs with irreversible
deformation of the parent material. Here we show that embedding mechanophores into an …

Covalent mechanochemistry: theoretical concepts and computational tools with applications to molecular nanomechanics

J Ribas-Arino, D Marx - Chemical reviews, 2012 - ACS Publications
In the following section, we will recapitulate selected experimental milestones through the
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …