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Intramolecular relaxation in dynamic force spectroscopy [PDF]

The European Physical Journal Special Topics, 2014
In dynamic force spectroscopy, bond breaking is induced by external dynamic loading. Model parameters of the molecular energy landscape are then inferred from the measured rupture force statistics. Here we discuss a systematic unified theory that captures both previously separate limits of slow and fast loading, corresponding to the diverse conditions ...
Sebastian Sturm, Jakob Tómas Bullerjahn, Klaus Kroy   +2 more
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Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

Journal of Chemical Theory and Computation, 2007
The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the ...
CACELLI, IVO, PRAMPOLINI . G.
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The conformation of aniline and its intramolecular force

Journal of Molecular Structure: THEOCHEM, 1991
Abstract The greatest possible conjugation energy of aniline arises from the crystal structure rather than from the planar geometry, as far as the whole molecule is concerned. The force pushing the nitrogen frame out of the phenyl ring in order to maintain the greatest possible aromaticity of the phenyl ring arises mainly from the π interaction ...
Ming Qian Jiang, Zhong Heng Yu
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ChemInform Abstract: A Force‐Field Model for Intramolecular Radical Additions.

ChemInform, 1987
Ce modele permet de prevoir de facon precise la regioselectivite et la stereoselectivite des reactions de cyclisation des radicaux ...
David C. Spellmeyer, K. N. Houk
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Calculation of intramolecular force fields from second‐derivative tensors

International Journal of Quantum Chemistry, 1996
A practical procedure (FUERZA) to obtain internal force constants from Cartesian second derivatives (Hessians) is presented and discussed. It allows a systematic analysis of pair atomic interactions in a molecular system, and it is fully invariant to the choice of internal coordinates of the molecule.
J. Seminario
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Vibration-Rotation Spectra, the Coriolis Coupling Constants and the Intramolecular Force Field of Symmetric Top Molecules. I. The E-type Fundamental Bands of Methyl and Methyl-d₃Halides

, 1965
The infrared spectra of CH3X and CD3X (X=Cl, Br and I) have been observed with a high-resolution instrument in the region 500–3300 cm−1. The rotational fine structures of all the E-type fundamental bands have been resolved and analyzed, giving the ...
Yonezo Morino, Junko Nakamura
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Rotational spectra, structure, and intramolecular force field of the Hg–OCS van der Waals complex

, 1991
Pure rotational spectra of the mercury–carbonyl sulfide complex have been observed by a pulsed‐nozzle Fourier‐transform microwave spectrometer, which has been recently constructed.
Minoru Iida, Yasuhiro Ohshima, Yasuki Endo   +2 more
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Infrared spectra of CICN in matrix isolation and the anharmonic intramolecular force field

Spectrochimica Acta Part A: Molecular Spectroscopy, 1971
Abstract Infrared spectra of CICN isolated in argon and neon matrices have been measured at temperatures between 4–20°K. A number of combination and overtone bands have been observed in addition to the fundamentals and values of the anharmonic coefficients x 13 and x 23 have been deduced.
Craig B. Murchison, John Overend
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The structure of intramolecular triplex DNA: atomic force microscopy study 1 1Edited by I. Tinoco

Journal of Molecular Biology, 2001
We applied atomic force microscopy (AFM) for direct imaging of intramolecular triplexes (H-DNA) formed by mirror-repeated purine-pyrimidine repeats and stabilized by negative DNA supercoiling. H-DNA appears in atomic force microscopy images as a clear protrusion with a different thickness than DNA duplex.
William J. Tiner, Vladimir N. Potaman, Richard R. Sinden, Yuri L. Lyubchenko   +3 more
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