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An Integrated Distance for Atoms
[chapter]

2010
*
Lecture Notes in Computer Science
*

(DSIC, UPV)

doi:10.1007/978-3-642-12251-4_12
fatcat:a62v554xgjdbxakhd6ekdr2dyy
*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.). ...##
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A Theoretical Method for Calculating the Bond Integral Parameter for Atomic Orbitals

2015
*
International Journal of Computational and Theoretical Chemistry
*

the utilization of the overlap

doi:10.11648/j.ijctc.20150301.11
fatcat:6vnwx63v2rctrn43pqeonfpzza
*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. ...##
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Tight-binding parameters for chemisorptive bonds of transition metals with hydrogen, oxygen and sulfur

1983
*
Journal de Physique
*

Variations of these parameters with adsorption

doi:10.1051/jphys:01983004403043300
fatcat:7s722sspf5bhtcsm45hnk6adii
*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. ...##
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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. ...##
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Distance Powers and Distance Matrices of Integral Cayley Graphs over Abelian Groups
[article]

2012
*
arXiv
*
pre-print

It is shown that

arXiv:1206.4398v1
fatcat:nkeyf7t2tzgl3irfuf6c4maaxu
*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. ...##
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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 ...##
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Fourier Integral Analysis of X-Ray Powder Patterns

1934
*
Physical Review
*

At small

doi:10.1103/physrev.46.368
fatcat:ot5pkgnhfjeqlk43iknsvvc6se
*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. ...##
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Negative ions of atoms and diatomic and triatomic molecules

2016
*
Vojnotehnički Glasnik
*

In

doi:10.5937/vojtehg64-9685
fatcat:6uecomcjq5eb7hq77mk44i3mq4
*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. ...##
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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 ...##
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CASIMIR ENERGY OF A DILUTE DISPERSIVE DIELECTRIC BALL: REALISTIC MICROSCOPIC MODEL

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

doi:10.1142/s0217751x0201011x
fatcat:yos3qktiwbdkrdgnzfbo6rkyke
*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 ...##
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Modeling noncontact atomic force microscopy resolution on corrugated surfaces

2012
*
Beilstein Journal of Nanotechnology
*

The model results show

doi:10.3762/bjnano.3.26
pmid:22496996
pmcid:PMC3323912
fatcat:vvt425bh4jah5ljfnfvzeq4qj4
*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. ...##
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Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds

2016
*
Modeling and Numerical Simulation of Material Science
*

The equilibrium interatomic

doi:10.4236/mnsms.2016.62002
fatcat:gxvc7mxbmbfxdkddlic6dd5vam
*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. ...##
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Integrating water exclusion theory into βcontacts to predict binding free energy changes and binding hot spots

2014
*
BMC Bioinformatics
*

together into

doi:10.1186/1471-2105-15-57
pmid:24568581
pmcid:PMC3941611
fatcat:j3yb4vi2prc4zm6agaqiingpfy
*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 ...##
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Variable angle XAFS study of multilayer nanostructure: Determination of selective concentration profile and depth-dependent partial atomic distributions

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. ...

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

2000
*
Surface Science
*

We then used the Bardeen

doi:10.1016/s0039-6028(99)01053-5
fatcat:imjoadaspneqtimnnxkysfwr44
*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 ...
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