Advances in quantum mechanochemistry: electronic structure methods and force analysis
In quantum mechanochemistry, quantum chemical methods are used to describe molecules
under the influence of an external force. The calculation of geometries, energies, transition …
under the influence of an external force. The calculation of geometries, energies, transition …
Quantum chemical strain analysis for mechanochemical processes
Conspectus The use of mechanical force to initiate a chemical reaction is an efficient
alternative to the conventional sources of activation energy, ie, heat, light, and electricity …
alternative to the conventional sources of activation energy, ie, heat, light, and electricity …
Tuning the mechanical properties of metallopolymers via ligand interactions: a combined experimental and theoretical study
Metal–ligand interactions provide a means for modulating the mechanical properties of
metallopolymers as well as an avenue toward understanding the connection between cross …
metallopolymers as well as an avenue toward understanding the connection between cross …
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties
T Bettens, M Alonso, P Geerlings… - Physical Chemistry …, 2019 - pubs.rsc.org
In molecular mechanochemistry, the chemical properties of a reactant system are modified
through the absorption of mechanical energy at the single molecular level, as opposed to …
through the absorption of mechanical energy at the single molecular level, as opposed to …
Mechanochemically triggered topology changes in expanded porphyrins
A hitherto unexplored class of molecules for molecular force probe applications are
expanded porphyrins. This work proves that mechanical force is an effective stimulus to …
expanded porphyrins. This work proves that mechanical force is an effective stimulus to …
Single wavelength colour tuning of spiropyran and dithienylethene based photochromic coatings
R Feringa, HS Siebe, WJN Klement, JD Steen… - Materials …, 2022 - pubs.rsc.org
Controlling the transmission of thin films with external stimuli is an important goal in
functional optical materials and devices. Tuning is especially challenging where both broad …
functional optical materials and devices. Tuning is especially challenging where both broad …
[BOOK][B] Reviews in Computational Chemistry, Volume 29
AL Parrill, KB Lipkowitz - 2016 - Wiley Online Library
Reviews in Computational Chemistry, Volume 29 REVIEWS IN COMPUTATIONAL CHEMISTRY
VOLUME 29 Page 2 REVIEWS IN COMPUTATIONAL CHEMISTRY VOLUME 29 Edited by …
VOLUME 29 Page 2 REVIEWS IN COMPUTATIONAL CHEMISTRY VOLUME 29 Edited by …
Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating
The photochemical cis→ trans-isomerization of stiff-stilbene (1-(1-indanyliden) indan) was
previously used to trigger the ring opening of cyclobutene, ie the retro [2+ 2] cycloaddition …
previously used to trigger the ring opening of cyclobutene, ie the retro [2+ 2] cycloaddition …
JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation
H Wang, S Benter, W Dononelli… - The Journal of Chemical …, 2024 - pubs.aip.org
Stretching or compression can induce significant energetic, geometric, and spectroscopic
changes in materials. To fully exploit these effects in the design of mechano-or piezo …
changes in materials. To fully exploit these effects in the design of mechano-or piezo …
Franck–Condon theory of quantum mechanochemistry
VV Rybkin - The Journal of Physical Chemistry A, 2017 - ACS Publications
The spectroscopic Franck–Condon (FC) principle is extended to mechanochemistry. If the
external force is applied rapidly (the sudden-force regime), then the transition between the …
external force is applied rapidly (the sudden-force regime), then the transition between the …