Intramolecular Force Mapping at Room Temperature [PDF]
ACS Nano, 2023 Acquisition of dense, three-dimensional, force fields with intramolecular resolution via noncontact atomic force microscopy (NC-AFM) has yielded enormous progress in our ability to characterize molecular and two-dimensional materials at the atomic scale. To date, intramolecular force mapping has been performed exclusively at cryogenic temperatures, due
Timothy Brown, Adam Sweetman
exaly +14 more sources
Intramolecular Force Contrast and Dynamic Current-Distance Measurements at Room Temperature [PDF]
Physical Review Letters, 2015 Scanning probe microscopy can be used to probe the internal atomic structure of flat organic molecules. This technique requires an unreactive tip and has, until now, been demonstrated only at liquid helium and liquid nitrogen temperatures. We demonstrate intramolecular and intermolecular force contrast at room temperature on PTCDA molecules adsorbed on
Carmen Öcal +2 more
exaly +8 more sources
Polymer Mechanochromism from Force-Tuned Excited-State Intramolecular Proton Transfer [PDF]
Journal of the American Chemical Society, 2022 Real-time monitoring of strain/stress in polymers is a big challenge to date. Herein, we for the first time report an ESIPT (excited-state intramolecular proton transfer)-based mechanochromic mechanophore (MM).
Zhiyong Ma, Rintje Pieter Sijbesma
exaly +6 more sources
Analysis of two intramolecular proton transfer processes in terms of the reaction force
Journal of Chemical Physics, 2004 The negative derivative of the potential energy along an intrinsic reaction coordinate defines a force that has qualitatively a universal form for any process having an energy barrier: it passes through a negative minimum before the transition state, at which it is zero, followed by a positive maximum.
Alejandro Toro-Labbé +2 more
exaly +8 more sources
Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching. [PDF]
J Chem Theory Comput, 2018 The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., “low”) not being good approximations of ensembles at the
Hudson PS +3 more
europepmc +5 more sources
Force spectroscopy of polymers: Studying on intramolecular and intermolecular interactions in single molecular level [PDF]
Polymer, 2008 Single molecule force spectroscopy (SMFS) is a powerful means in studying the intramolecular and intermolecular interactions in polymer and supramolecular systems, thus opening new horizons for nanomechanic chemistry. This feature article concerns mainly
Xi Zhang
exaly +4 more sources
Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]
Zeitschrift für Naturforschung A, 1972 Abstract The orbital valence force field (OVFF), and the Urey-Bradley force field (UBFF) have been employed to calculate the force constants for six molecules and ions (AlCl4 -, AlBr4 -, AlI4 -, Til4 - , Os16O4 , and Os18O4).
B. B. Srivastava +3 more
+5 more sources
The intramolecular stabilizing effects of O-benzoyl substituents as a driving force of the acid-promoted pyranoside-into-furanoside rearrangement [PDF]
Beilstein Journal of Organic ChemistryFuranoside derivatives are broadly present in the antigenic structures of pathogenic microorganisms and play a key role in their recognition by the host immune system.
Alexey G. Gerbst +5 more
doaj +2 more sources
An In silico analysis on the phosphorylation dependent structural and thermal stability of thermophilic proteins [PDF]
Frontiers in ChemistryIn the present study the effect of phosphorylation on the structural stability and energy transfer in two structurally homologous thermophilic proteins, 1QMP and 1DZ3 were investigated.
Sermarajan Arunachalam +1 more
doaj +2 more sources
Q-model of electrode reactions: altering force constants of intramolecular vibrations
Physical Chemistry Chemical Physics, 2018 Vibrational force constants of molecules can be altered in electrode reactions. A theory is formulated accounting for such effects in terms of non-parabolic free energy surfaces.
Dmitry V. Matyushov, Marshall D. Newton
openaire +4 more sources