Potential topography

F. J. Luque, M. Orozco, P. K. Bhadane and S. R. Gadre, Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography An ab initio self-consistent reaction field approach, J. Chem. Phys., 100 (1994) 6718-6726. 

It has been shown that a linear relationship between the present RLHEs and the r[ values (normalized benzene character in PPP-MO theory [51]) holds very well. Very recently, Suresh and Gadre [49] suggested a new local aromaticity index based on the molecular electrostatic potential topography (MESP) of the 7t regions of BHs, which is obtainable from ab initio MO calculations. This index was also found to bear linear correlation with the RLHE values. As a result, one... 

C. Overall Feature of the Isomerization Reaction on a Potential Topography Mapped onto PAHC... 

The pseudometric of the Eckart subspace is Euclidean IV = 8, for the normal-mode coordinates. Therefore equations of constrained motion to the Eckart subspace under the influence only of the potential topography in it are given by the familiar-looking Newtonian equations,... 

Balanarayan P, Kavathekar R, Gadre SR (2007) electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions. J Phys Chem A 111 2733-... 

Suresh CH, Gadre SR (1999) Clar s aromatic sextet theory revisited via molecular electrostatic potential topography. J Org Chem 64 2505-2512... 

Gadre SR, Kulkarni SA, Suresh CH, Shrivastava IH (1995) Basis set dependence of molecular electrostatic potential topography a case smdy of substimted benzenes. Chem Phys Lett 239 273-281... 

In the nonrelativistic case much has been, and continues to be, learned about the outcome of nonadiabatic processes from the locus and topography of seams of conical intersection. It will now be possible to describe nonadiabatic processes driven by conical intersections, for which the spin-orbit interaction cannot be neglected, on the same footing that has been so useful in the nonrelativistic case. This fully adiabatic approach offers both conceptual and potential computational... 

HypcrC. hcm provides calculations IhaL explore molecular potential energy surfaces. Indeed, most of computational chemistry relates in one way or another to molecular potential energy surfaces, the topography of the surface and motion on the surface. 

Y Levy, CM Becker. Effect of conformational constraints on the topography of complex potential energy surfaces. Phys Rev Lett 81 1126-1129, 1998. 

KD Ball, RS Beii y, RE Kunz, E-Y Li, A Proykova, DJ Wales. Erom topographies to dynamics of multidimensional potential energy surfaces of atomic clusters. Science 271 963-966, 1996. RS Berry, N Elmaci, JP Rose, B Vekhter. Linking topography of its potential surface with the dynamics of folding of a protein model. Proc Natl Acad Sci USA 94 9520-9524, 1997. Z Guo, D Thii-umalai. J Mol Biol 263 323-343, 1996. 

RE Kunz, RS Berry. Statistical interpretation of topographies and dynamics of multidimensional potentials. J Chem Phys 103 1904-1912, 1995. 

In the reductive regime, a strong, apparently irreversible, reduction peak is observed, located at -1510 mV vs. the quasi reference electrode used in this system. With in situ STM, a certain influence of the tip on the electrodeposition process was observed. The tip was therefore retracted, the electrode potential was set to -2000 mV, and after two hours the tip was reapproached. The surface topography that we obtained is presented in Figure 6.2-14. 

In developing and applying the erosional-depositional system, careful consideration was given to the environmental factors which influence the potential for erosion, transport and deposition climate, topography, geology and soils, as well as human activity. 

As we have shown, the polarization force depends not only on the topography [through the f(R z) term] and dielectric constant e, but also on the local contact potential 4). As we shall see now, ac bias modulation and lock-in detection allow these contributions to be separated. 

Experiments using ac bias modulation for the purpose of separating topography and contact potential were first carried out by Schonenberger et al. [43] and later by Yokoyama et al. [44]. When the cantilever is driven by a voltage of frequency co, the force detected by the lever can be expressed as ... 

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