Results 1 to 10 of about 2,372,774 (365)

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
Brown T, Blowey PJ, Henry J, Sweetman A.
europepmc   +7 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 other (e.g., "high"). Numerous strategies have been devised to mitigate this issue.
Hudson PS, Boresch S, Rogers DM, Woodcock HL.   +3 more
europepmc   +8 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. Srivastava, A. K. Dublish, Animesh Pandey, A. K. Mithal   +3 more
semanticscholar   +5 more sources

Polymer Mechanochromism from Force-Tuned Excited-State Intramolecular Proton Transfer

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). The synthesis of target MM PhMz-4OH [(2-hydroxyphenyl)benzimidazole with four aliphatic hydroxyls] is quite facile.
Huan Hu, Xin Cheng, Zhimin Ma, Rint P. Sijbesma, Zhiyong Ma, Zhiyong Ma, Zhiyong Ma   +6 more
semanticscholar   +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 Chemistry
Furanoside 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, Sofya P. Nikogosova, Darya A. Rastrepaeva, Dmitry A. Argunov, Vadim B. Krylov, Nikolay E. Nifantiev   +5 more
doaj   +4 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
Ferdinand Huber, Sonia Matencio, Alfred J. Weymouth, Carmen Ocal, Esther Barrena, Franz J. Gießibl   +5 more
semanticscholar   +6 more sources

The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol [PDF]

Molecules
n-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms from
Markus M. Hoffmann, Troy N. Smith, Gerd Buntkowsky   +2 more
doaj   +2 more sources

Balancing Solvation and Intramolecular Interactions:  Toward a Consistent Generalized Born Force Field [PDF]

Journal of the American Chemical Society, 2006
The efficient and accurate characterization of solvent effects is a key element in the theoretical and computational study of biological problems. Implicit solvent models, particularly generalized Born (GB) continuum electrostatics, have emerged as an attractive tool to study the structure and dynamics of biomolecules in various environments.
Jianhan Chen, Wonpil Im, Charles L. Brooks   +2 more
openalex   +3 more sources

Semi-Interpenetrating Polymer Networks Based on N-isopropylacrylamide and 2-acrylamido-2-methylpropane Sulfonic Acid for Intramolecular Force-Compensated Sensors

tm - Technisches Messen, 2020
Abstract The method of intramolecular force compensation forms a new approach for reducing the response time of hydrogel-based chemical sensors and improving their long-term stability. The principle is based on a single bisensitive hydrogel, that fulfills both the function of a sensor and an actuator.
Simon Binder, Stefan Zschoche, Brigitte Voit, Gerald Gerlach   +3 more
openalex   +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
openalex   +4 more sources