Results 1 to 10 of about 33,926 (195)
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 +4 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 +3 more
europepmc +5 more sources
Quantum Zeno Suppression of Intramolecular Forces [PDF]
Physical Review Letters, 2017 We show that Born-Oppenheimer surfaces can intrinsically decohere, implying loss of coherence among constituent electronic basis states. We consider the example of interatomic forces due to resonant dipole-dipole interactions within a dimer of highly excited Rydberg atoms, embedded in an ultracold gas.
openaire +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 +4 more
openaire +3 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
openaire +2 more sources
Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum [PDF]
Bulletin of the Chemical Society of Japan, 1965 Abstract 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 liquid cell.
Teiichiro Ogawa +2 more
openaire +1 more source
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
Huber, Ferdinand +5 more
openaire +3 more sources
The Effect of Crystal Contact Forces on Protein Intramolecular Dynamics [PDF]
Biophysical Journal, 2015 Increasingly time resolved X-ray crystallography and solid state NMR have been employed to characterize dynamics. In the advent of X-ray free electron sources at Stanford (LCLS), and Hamburg (European XFEL) there is a strong push to extend time-resolved measurements.
Markelz, Andrea +2 more
openaire +1 more source
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 +2 more
openaire +2 more sources
Structure, Flexibility and Intramolecular Forces Observed on Individual Proteins Using Afm
Microscopy and Microanalysis, 1999 Abstract Atomic force microscopy (AFM) allows the surfaces of native biological macromolecules to be imaged in aqueous solution with submolecular resolution. Short range forces govern the interactions between the AFM tip and the sample and produce the submolecular information of high resolution topographs.
Daniel J Müller, Andreas Engel
openaire +1 more source