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 …
Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture
The highly controversial force-induced cycloreversion of 1, 2, 3-triazole, its well-known retro-
click reaction, is shown to be possible only for 1, 5-substituted triazoles, but competes with …
click reaction, is shown to be possible only for 1, 5-substituted triazoles, but competes with …
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 …
ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives
H Osthues, NL Doltsinis - The Journal of Chemical Physics, 2022 - pubs.aip.org
ReaxFF reactive force fields have been parameterized for the ground and first excited states
of azobenzene and its derivatives. In addition, an extended set of ab initio reference data …
of azobenzene and its derivatives. In addition, an extended set of ab initio reference data …
[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 …
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 …
Capturing the Organic Species Derived from the C–C Cleavage and in Situ Oxidation of 1,2,3,4-Tetra(pyridin-4-yl)cyclobutane by [CuCN]n-Based MOFs
L Chen, HX Li, M Dai, HY Li, JP Lang - Inorganic Chemistry, 2018 - ACS Publications
The solvothermal cycloreversion and in situ oxidation of 1, 2, 3, 4-tetra (pyridin-4-yl)
cyclobutane (tpcb) within [CuCN] n-based MOFs were investigated. The radical mechanism …
cyclobutane (tpcb) within [CuCN] n-based MOFs were investigated. The radical mechanism …
[HTML][HTML] Effect of ring size on photoisomerization properties of stiff stilbene macrocycles
S Olsson, ÓB Pérez, M Blom… - Beilstein Journal of …, 2019 - beilstein-journals.org
A series of stiff stilbene macrocycles have been studied to investigate the possible impact of
the macrocycle ring size on their photodynamic properties. The results show that reducing …
the macrocycle ring size on their photodynamic properties. The results show that reducing …