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An Integrated Distance for Atoms [chapter]

Vicent Estruch, César Ferri, José Hernández-Orallo, M. José Ramírez-Quintana
2010 Lecture Notes in Computer Science  
(DSIC, UPV) An Integrated Distance for Atoms FLOPS'2010 17 / 33 s = f (a) , t = a. O (s, t) = {λ}, C (= p(a, a), t = p(f (b), f (b)).  ...  (DSIC, UPV) An Integrated Distance for Atoms FLOPS'2010 7 / 33 Context Sensitivity: it is the possibility of considering where the differences between two terms/atoms occur.The distance between  ...  at inner positions Improving distances for nested data types (e.g. sequences of sets, or lists of lists, etc.).  ... 
doi:10.1007/978-3-642-12251-4_12 fatcat:a62v554xgjdbxakhd6ekdr2dyy

A Theoretical Method for Calculating the Bond Integral Parameter for Atomic Orbitals

Dale J. Igram
2015 International Journal of Computational and Theoretical Chemistry  
the utilization of the overlap integral calculation method for the determination of the bond integral parameter k.  ...  In molecular orbital theory, the bond integral parameter k is used to calculate the bond integral β for different molecular structures.  ...  Acknowledgements Special thanks go to Andrew House for proofreading this manuscript and colleagues for their general support.  ... 
doi:10.11648/j.ijctc.20150301.11 fatcat:6vnwx63v2rctrn43pqeonfpzza

Tight-binding parameters for chemisorptive bonds of transition metals with hydrogen, oxygen and sulfur

Y. Boudeville, J. Rousseau-Violet, F. Cyrot-Lackmann, S.N. Khanna
1983 Journal de Physique  
Variations of these parameters with adsorption distances are established. Surface crystal field effects and the role of three-centre integrals are discussed.  ...  L'étude des variations des paramètres avec les distances interatomiques montre que ceux-ci décroissent exponentiellement avec la distance.  ...  Johnson for friendly advices he gave them for writing this paper.  ... 
doi:10.1051/jphys:01983004403043300 fatcat:7s722sspf5bhtcsm45hnk6adii

Page 1502 of Physical Review Vol. 94, Issue 6 [page]

1954 Physical Review  
As a very simple example, in a simple cubic crystal the interaction integrals between an s orbital on the atom at the origin and s orbitals on atoms displaced by equal distances along the +x, +y, and +  ...  €OStLATEZR such an integral would be zero unless the two atoms were close enough so that their orbitals overlapped to an appreciable extent.  ... 

Distance Powers and Distance Matrices of Integral Cayley Graphs over Abelian Groups [article]

W. Klotz, T. Sander
2012 arXiv   pre-print
It is shown that distance powers of an integral Cayley graph over an abelian group are again integral Cayley graphs over that group.  ...  Moreover, it is proved that distance matrices of integral Cayley graphs over abelian groups have integral spectrum.  ...  . ⊕ Z mr and if D is a set of nonnegative integers (possibly including ∞), then the distance power G D is also a gcd-graph over Γ.  ... 
arXiv:1206.4398v1 fatcat:nkeyf7t2tzgl3irfuf6c4maaxu

Page 362 of The Journal of Chemical Physics Vol. 19, Issue 3 [page]

1951 The Journal of Chemical Physics  
Two-electron three-center integrals—There are two main types of these: (a) in which one electron belongs wholly to one atom, and interacts with an electron exchanged between the other two atoms; and (b  ...  An approach of this type in which all interactions are considered, however, and an effort made to evalu- ate each integral as accurately as possible, seems preferable to one in which some integrals are  ... 

Fourier Integral Analysis of X-Ray Powder Patterns

B. E. Warren, N. S. Gingrich
1934 Physical Review  
At small distance from an atom there are of course no other atoms. At a distance of about 2.35A there is a peak with area 2.3 atoms.  ...  The coefficients, which the analyzer delivers for the different harmonics, give directly the values of the integral for various values of r.  ... 
doi:10.1103/physrev.46.368 fatcat:ot5pkgnhfjeqlk43iknsvvc6se

Negative ions of atoms and diatomic and triatomic molecules

Leonid Grethcikhin, Viktoriya Komarovskaya
2016 Vojnotehnički Glasnik  
In atoms, the bound between the external electron and the integrated electric dipole moment of a neutral atom mainly contributes to electron affinity.  ...  In a triatomic molecule, the external electron interacts with all integrated dipole moments of the positive core.  ...  In such a condition, the integrated electric dipole moment of a single ion of an atom equals zero.  ... 
doi:10.5937/vojtehg64-9685 fatcat:6uecomcjq5eb7hq77mk44i3mq4

Page 912 of The Journal of Chemical Physics Vol. 21, Issue 5 [page]

1953 The Journal of Chemical Physics  
equation for the three-center nuclear attraction integral has been formulated in a general way for Slater-type atomic s orbitals arising from any integral principle quantum number.  ...  Atomic units (distances in ee en ane en er eny ame units of the Bohr hydrogen atom radius and energies in * This work was assisted in part by a grant from the National units of twice the ionization energy  ... 


2002 International Journal of Modern Physics A  
The Casimir energy of a dilute homogeneous nonmagnetic dielectric ball at zero temperature is derived analytically within a microscopic realistic model of dielectrics for an arbitrary physically possible  ...  Divergences are absent in calculations, a minimum interatomic distance is a physical cut-off. Casimir surface force is proved to be attractive.  ...  One has to integrate interaction of an atom at the point B via a potential (1) with the atoms separated by distances greater than interatomic distances λ from the point B, integrate over all atom locations  ... 
doi:10.1142/s0217751x0201011x fatcat:yos3qktiwbdkrdgnzfbo6rkyke

Modeling noncontact atomic force microscopy resolution on corrugated surfaces

Kristen M Burson, Mahito Yamamoto, William G Cullen
2012 Beilstein Journal of Nanotechnology  
The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface.  ...  We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate  ...  Santiago Solares for very insightful discussions. This work was supported by the University of Maryland NSF-MRSEC under Grant No. DMR 05-20471.  ... 
doi:10.3762/bjnano.3.26 pmid:22496996 pmcid:PMC3323912 fatcat:vvt425bh4jah5ljfnfvzeq4qj4

Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds

Victor G. Zavodinsky, Olga A. Gorkusha
2016 Modeling and Numerical Simulation of Material Science  
The equilibrium interatomic distances, interbonding angles and binding energies are found in good accordance with the known data.  ...  On the example of the three-atomic clusters, Al 3 , Si 3 , and C 3 , it is shown that the OF approach may lead to equilibrium configurations of atomic systems with both the metallic and covalent bonding  ...  For example, three identical atoms are obliged to form an equilateral triangle with corners of 60 degrees.  ... 
doi:10.4236/mnsms.2016.62002 fatcat:gxvc7mxbmbfxdkddlic6dd5vam

Integrating water exclusion theory into βcontacts to predict binding free energy changes and binding hot spots

Qian Liu, Steven CH Hoi, Chee Kwoh, Limsoon Wong, Jinyan Li
2014 BMC Bioinformatics  
together into an atomic contact vector (ACV).  ...  ASA integration, and ACV ASA methods (similar to βACV ASA but based on distance-cutoff contacts).  ...  Acknowledgements This work was partially supported by an ARC Discovery Project (DP130102124). 1 Advanced Analytics Institute and Center for Health Technologies, Faculty of Engineering and IT, University  ... 
doi:10.1186/1471-2105-15-57 pmid:24568581 pmcid:PMC3941611 fatcat:j3yb4vi2prc4zm6agaqiingpfy

Variable angle XAFS study of multilayer nanostructure: Determination of selective concentration profile and depth-dependent partial atomic distributions

Yuri Babanov, Yuri Salamatov, Enver Mukhamedzhanov
2009 Journal of Physics, Conference Series  
For determining the depth-dependent partial interatomic distances we use angle resolved EXAFS data.  ...  It is a Fredholm integral equation of the first kind, it belongs to the class of ill-posed problems and for solution it needs special methods. We use the regularization method.  ...  Acknowledgments The authors would like to thank Mikhail Milyaev for his preparation of the samples, Marina Andreeva and Evgeny Kravtsov for useful discussion.  ... 
doi:10.1088/1742-6596/190/1/012030 fatcat:xwcsv4isbvgftpuyya57cs6wza

Scanning tunneling microscopy of binary alloys: first principles calculation of the current for PtX (100) surfaces

W.A. Hofer, J. Redinger
2000 Surface Science  
We then used the Bardeen integral to calculate the tunnel current from the electronic structure of sample and tip numerically.  ...  realistic tip models on the tunnel current and the corrugation of binary alloy surfaces we have calculated the electronic structure of PtX (100) sample surfaces and realistic STM tips with different tip atoms  ...  The separation of for the finite area of one tip unit cell, the calculation is repeated the surface atoms was chosen in order to minimize for vertical distances ranging from d#300 pm (matching vacuum boundary  ... 
doi:10.1016/s0039-6028(99)01053-5 fatcat:imjoadaspneqtimnnxkysfwr44
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