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Showing 1 to 3 of 3 for “"Coulomb integrals"”.
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Development of polarizable force fields for proteins
… the buffer zone by calculating the two-electron Coulomb integrals between adjacent fragments in protein. The introduction of buffer zone in the X-Pol potential improves the convergence and the transferability of semiempirical parameters in the X-Pol potential. The molecular dynamics simulation of …
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The reaction of ortho-positronium with nitroaromatics via complex formation
… CND0/2 approximation is used for all electronic integrals and for electron positron Coulomb integrals. The core Hamiltonian matrix elements for the positron were estimated by combining the Wolfsberg-Helmholtz and Cusachs-Cusachs approximations. This approach shows that the positron should become …
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Theory and simulation of quantum nanostructures for integrated photonics
… are then used to compute optical (momentum) and Coulomb matrix elements, thereby providing the inputs required to perform semi-classical or many-body calculations of classical and quantum QD properties. QUDOS provides a high degree of flexibility, allowing to simulate a variety of …