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.
Brown T, Blowey PJ, Henry J, Sweetman A.
europepmc +6 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
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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
F. Huber +5 more
semanticscholar +5 more sources
Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]
Zeitschrift für Naturforschung A, 1972 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
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Intramolecular Force Field of Some Tetrahedral Thio and Seleno Anions [PDF]
Zeitschrift für Naturforschung A, 1974 The orbital valence force field (OVFF) and the Urey- Bradley force field (UBFF) have been employed to evaluate the force constants of thio and seleno anions of VA, VB, VIB and VIIB group atoms of the periodic table.
N. K. Sanyal, P. Ahmad
semanticscholar +4 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).
Huan Hu +4 more
semanticscholar +2 more sources
Molecular Simulation of Caloric Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities [PDF]
J. Chem. Phys. 147, 043508 (2016), 2017 The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for systems composed of complex molecules whose force fields (FFs) are characterized by a combination of ...
William R. Smith +3 more
arxiv +3 more sources
Characterization of Inter- and Intramolecular Interactions of Amyloid Fibrils by AFM-Based Single-Molecule Force Spectroscopy [PDF]
, 2016 Amyloids are fibrous protein aggregates defined by shared specific structural features. Abnormal accumulation of amyloid in organs leads to amyloidosis, which results in various neurodegenerative diseases.
Yinli Li +6 more
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Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum [PDF]
Bulletin of the Chemical Society of Japan, 1965 A vacuum infrared cell for reactive or intermediate species has been devised by the use of polyethylene sheets as optical windows. The infrared spectra in the 4000–3100cm−1, 2500–1500 cm−1, 1250–750 cm−1 and 700–65 cm−1 regions can be measured with this ...
T. Ogawa, K. Hirota, T. Miyazawa
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Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study [PDF]
Condensed Matter Physics, 2021 Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model.
V. Ravnik +3 more
doaj +2 more sources