Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 5 of 5 for “"CPMD"”.
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Screening for common perinatal mental disorders in South Africa
… for Common Perinatal Mental Disorders (CPMD) amongst women living in adversity and to develop a brief screening tool to detect such disorders in low-resource settings. Methods: This cross-sectional study was conducted at a primary level, midwife-run obstetric unit in Hanover Park, Cape …
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Temperature dependent structural, electronic and optical properties of the Si(100) surface from first principles
… the Car-Parrinello Molecular Dynamics formalism (CPMD) and Born-Oppenheimer Molecular Dynamics (BOMD), related vibrational states (surface phonons) by calculating the vibrational density of states (VDOS) using a harmonic and anharmonic approach, and the optical response of the Si bulk and Si(100) …
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Car-Parrinello Moleküldynamik-Simulationen zur Hydratisierung und Protonierung von Aminen
… von Car-Parrinello-Moleküldynamik Simulationen (CPMD). Dabei konnten Fragestellungen hinsichtlich der Koordinationszahlen, des Lösungsmittelaustausches und der molekülspezifischen pKB-Werte beantwortet werden. Des Weiteren lässt die Arbeit Aussagen über einen Zusammenhang von Hydratation und …
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Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations
… theoretical methods were implemented in CPMD (http://www.cpmd.org) and CP2K (http://cp2k.berlios.de, two popular program packages that adopt periodic boundary conditions. These theoretical methods were validated by comparing the EPR parameters of a wide range of atoms and small molecules …
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Berechnung molekularer Eigenschaften in komplexer Lösungsmittelumgebung
… QM- und MMFragment entwickelt, das in dem EGO/CPMD-Programmpaket implementiert wurde. Für die Berechnung der elektrostatischen Wechselwirkung zwischen den Fragmenten war es nötig, die sogenannte FAMUSAMM-Methode (fast multiple-time-step structure adapted multipole method) weiter zu entwickeln, …