TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
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 …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
The role of polymer mechanochemistry in responsive materials and additive manufacturing
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 …
recent years, the use of mechanochemistry to direct constructive transformations in polymers …
Conceptual density functional theory: status, prospects, issues
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 …
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
The development of force-responsive molecules called mechanophores is a central
component of the field of polymer mechanochemistry. Mechanophores enable the design …
component of the field of polymer mechanochemistry. Mechanophores enable the design …
Polymer mechanochemistry: from destructive to productive
Conspectus When one brings “polymeric materials” and “mechanical action” into the same
conversation, the topic of this discussion might naturally focus on everyday circumstances …
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 …
reactions could be initiated during grinding and rubbing accidentally, and follows the main …
Mechanochemical unzip** of insulating polyladderene to semiconducting polyacetylene
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 …
effort to develop synthetic materials that transduce mechanical force into multifold changes …
Mechanically-induced chemical changes in polymeric materials
Engineering applications of synthetic polymers are widespread due to their availability,
processability, low density, and diversity of mechanical properties (Figure 1a). Despite their …
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 …
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 …
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …