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The driving forces for twisted or planar intramolecular charge transfer
Physical Chemistry Chemical Physics, 2015The driving forces for twisting or planarization of excited D–A (donor–acceptor)-type chromophore have been investigated.
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Intramolecular forces in the water molecule in lithium sulfate monohydrate
The Journal of Chemical Physics, 1975A study of the low−temperature infrared spectra of varyingly deuterated mulls of lithium sulfate monohydrate has afforded information on the origin of bands due to the vibrations of the water molecule in the solid. Assignments are made for the intermolecularly uncoupled modes which produce these bands in the spectrum and intramolecular coupling force ...
H. Preston Hayward, Jerome Schiffer
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Q-model of electrode reactions: altering force constants of intramolecular vibrations
Physical Chemistry Chemical Physics, 2018Vibrational 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
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On the Effects of Intramolecular van der Waals Forces
The Journal of Chemical Physics, 1960Evidence for the existence of strong nonbonded repulsions between atoms bonded to a given atom is cited. It is observed that bond angles in ethylene derivatives and related molecules can be correlated with a simple ``hard sphere'' model in which atomic positions are presumed to be governed by the sizes of spherical atoms packed around a given atom ...
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Calculation of intramolecular force fields from second‐derivative tensors
International Journal of Quantum Chemistry, 1996A 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.
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An algorithm for calculating intramolecular angle-dependent forces on vector computers
Journal of Computational Physics, 1992We describe an approach based on projection methods for the calculation of angle-bending and torsional forces in molecular dynamics simulations. These forces are important in molecular dynamics simulations of systems containing polyatomic molecules. A significant speedup can be achieved using projection methods, because they require fewer high-cost ...
J.H. Dunn +3 more
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Large molecules on surfaces: deposition and intramolecular STM manipulation by directional forces
Journal of Physics: Condensed Matter, 2010Intramolecular manipulation of single molecules on a surface with a scanning tunnelling microscope enables the controlled modification of their structure and, consequently, their physical and chemical properties. This review presents examples of intramolecular manipulation experiments with rather large molecules, driven by directional, i.e. chemical or
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Self‐Assembly of an Unlikely Occurring Quadrangular Tube by Modulating Intramolecular Forces
Angewandte ChemieAbstractOne of the central focuses in self‐assembly is precisely controlling the self‐assembly pathway so that the target molecules can be produced exclusively. Trans‐1,2‐cyclohexanediamine contains two amino units that form a 60° angle when projected on a plane.
Chenqi Ge +8 more
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Intramolecular forces and protein conformation
Discuss. Faraday Soc., 1965H. A. Scheraga +3 more
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Intramolecular force field for carboxylate Pt(II)-complexes
Theoretical Chemistry Accounts, 2022Diego F. S. Paschoal +1 more
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