All Dissertations

62Gerrit-Jan LinkerQuantum chemical studies of the physics around the metal-insulator transition in (EDO-TTF)2PF6
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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. P. Th. van Duijnen
prof. dr. ir. P.H.M. van Loosdrecht
2016
61Hilde D. de GierLow exciton binding energies from computational predictions
Towards the next generation of organic photovoltaics

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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. J.C. Hummelen
Co-promotor: dr. R.W.A. Havenith
2016
60Rob kloosterRelativity, correlation and core electron spectra
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Dissertation
Promotor: prof. dr. R. Broer
2015
59Andrii RudavskyiSpin crossover mechanisms unraveled by theory
Towards the design of new materials

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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. C. Sousa Romero
2014
58Abdul Muizz PradiptoLocal Interactions in Magnetic and Ferroelectric Materials: Magnetic and Vibronic Couplings
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Dissertation
Promotores: prof. dr. R. Broer
prof. dr. C. de Graaf
2013
57Zahid RashidVBSCF Methods. Classical Chemical Concepts and Beyond
Dissertation
Promotor: prof. dr. A. Meijerink
Co-promotor: dr. R.W.A. Havenith
2013
56Hinne HettemaReducing Chemistry to Physics
Limits, Models, Consequences

Dissertation
Promotores: prof. dr. T.A.F. Kuipers and prof. dr. R. Broer
2012
55Marcin L. ZielinskiAtoms in Valence Bond. Method, implementation and application
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Dissertation
Promotores: prof. dr. R. Broer and prof. dr. A. Meijerink
2012
54Andranik Koryunovich KazaryanTheoretical modeling of the dynamics of photo-excited states in light-driven molecular rotary motors
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Dissertation
Promotor: prof. dr. M. Filatov
2011
53Reshmi KurianFirst principles theoretical modeling of the isomer shift of Mõssbauer spectra
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Dissertation
Promotor: prof. dr. M. Filatov
2011
52Adrian StanConserving Approximations in Nonequilibrium Green Function Theory
Full article in pdf format
Dissertation
Promotores: prof. dr. R. van Leeuwen en prof. dr. R. Broer
2009
51Aymeric Gaël Jocelyn SadocCharge disproportionation in transition metal oxides
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Dissertation
Promotores: prof. dr. R. Broer and prof. C. de Graaf
2008
50Olena O. ButriyElectron-nuclear coupling in time-dependent multicomponent density functional theory
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Dissertation
Promotor: prof. dr. R. Broer Copromotores: dr. ir. P. L. de Boeij dr. R. van Leeuwen
2008
49Alexandrina StoyanovaDelocalized and Correlated Wave Functions for Excited States in Extended Systems
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer2006
48Pina RomanielloTime-Dependent Current-Density-Functional Theory for Metals
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotor: dr. ir. P. L. de Boeij2006
47Arjan BergerCurrent-Density Functionals in Extended Systems
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotores: dr. R. van Leeuwen, dr. ir. P. L. de Boeij2006
46Meta van FaassenTime-Dependent Current-Density-Functional Theory for Molecules
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Dissertation Rijksuniversiteit Groningen, Promotor: prof. dr. R. Broer, Copromotores: dr. ir. P. L. de Boeij, dr. R. van Leeuwen2005
45L.JensenModelling of optical response properties: Application to nanostructures
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr. J. Knoester, prof.dr.ing. P. Th. van Duijnen2004
44L.HozoiLocalized States in Transition Metal Oxides
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, copromotor dr. R. Broer2003
43T.la Cour JansenTheoretical Simulation of Nonlinear Spectroscopy in the Liquid Phase
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr.J.G.Snijders, prof.dr.K.Duppen2002
42M.SwartDensity Functional Theory Applied to Copper Proteins
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr.J.G.Snijders, prof.dr.H.J.C.Berendsen, prof.dr.G.Canters2002
41F. KootstraTime-Dependent Density Functional Theory for Periodic Systems
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.J.G.Snijders, referent dr.P.L. de Boeij2001
40R.ZijlstraCharge Separation in the Excited States of Symmetrical Alkenes
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Dissertation Rijksuniversiteit Groningen,
promotor prof.dr.B.Feringa, supervisor dr.P.Th.van Duijnen
2001
39S.FaasThe ZORA approach in ab initio Quantum Chemistry
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Dissertation Universiteit Utrecht, promotores prof.dr.F.B. van Duijneveldt, prof.dr.J.G.Snijders, copromotor dr.J.H.van Lenthe2000
38C. Fonseca GuerraStructure and Bonding of DNA
Development and Application of Parallel and Order-N DFT Methods

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Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends, copromotor dr.F.M.Bickelhaupt2000
37C.de GraafLocal excitations and magnetism in late transition metal oxides
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, copromotor dr.R.Broer1998
36S.J.A.van Gisbergen Molecular Response Property Calculations using Time-dependent Density Functional Theory
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Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends1998
35C.A.BiesheuvelHigh-resolution laser spectroscopy of nitrogen dioxide
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Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.S.Stolte, prof.dr.J.G.Snijders1998
34W.A.de JongRelativistic quantum chemistry applied
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1998
33E.van LentheThe ZORA Equation
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Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.E.J.Baerends, prof.dr.J.G.Snijders1996
32A.de VriesModelling condensed phase systems. From quantum chemistry to molecular models
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, supervisor dr.P.Th.van Duijnen1995
31R.van LeeuwenKohn-Sham potentials in density functional theory
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Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends1994
30L.VisscherRelativity and electron correlation in chemistry
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1993
29O.VisserRelativity in quantum chemistry
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1992
28E.M.van WezenbeekRelativistic effects in atoms and in uranium compounds
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Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor prof.dr.J.G.Snijders1992
27M.NooijenThe Coupled Cluster Green's function
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Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.J.G.Snijders, prof.dr.E.J.Baerends1992
26M.A.BuijseElectron Correlation: Fermi and Coulomb holes, dynamical and nondynamical correlation
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Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor dr.J.G.Snijders1991
25L.J.HolleboomThe Molecular Electron Propagator, a Greens function approach to correlation.
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Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor dr.J.G.Snijders1990
24J.P.DijkmanSome quantum chemical aspects of enzymology
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.H.Weinstein, referent dr.P.Th.van Duijnen1989
23G.AissingInterstitial transition metals in silicon
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Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, copromotor dr.R.Broer1988
22J.A.C.RullmannModelling molecular interactions in proteins and water; betweenquantum chemistry and classical electrostatics
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Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.H.J.C.Berendsen, referent dr.P.Th.van Duijnen1988
21P.M.Boerrigter Spectroscopy and bonding of heavy element compounds.
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.E.J.Baerends, copromotor dr.J.G.Snijders1987
20G.J.M.Janssen Localized 3d-like states in transition metal compounds
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1986
19P.J.C.AertsTowards relativistic quantum chemistry
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1986
18B.T.TholeAll but tedious. Quantum chemistry and biomolecules
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, copromotor dr.P.Th.van Duijnen1982
17R.J.van der WalLimitations in accurate electron density studies
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.A.Vos referent dr.P.Th.van Duijnen1981
16R.BroerLocalized orbitals and broken symmetry in molecules. Theory and applications to the chromate ion and para-benzoquinone
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort, referent dr.P.Th.van Duijnen1981
15J.D.Zeinstra Structure and bonding in some organotitanium and related compounds
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.F.Jellinek1981
14J.Th.van Montfort Photoelectron spectroscopy. General theoretical aspects and the calculation of peak positions and intensities in some simple systems
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1980
13J.G.SnijdersRelativity and pseudopotentials in the Hartree-Fock-Slater method
Dissertation Vrije Universiteit, Amsterdam, promotor prof.dr.P.Ros, copromotor dr.E.J.Baerends1979
12G.J.H.van NesSingle crystal structures and charge distribution of ethane,ethylene and acetylene
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.A.Vos, referent dr.P.Th.van Duijnen1978
11H.U.V.van PiggelenAb initio calculations on the electronic states of 4fn ions with applications to [EuO6]9-
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1978
10A.J.NoorduinBonding in thiirene dioxides
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.M.J.Janssen, referent dr.P.Th.van Duijnen1977
9C.Th.KiersStructural aspects of compounds containing sulfur-sulfur bonds
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.A.Vos, referent dr.P.Th.van Duijnen1976
8R.A.de Groot On the electronic structure of some transition metal compounds
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.C.Haas1976
7H.Th.Jonkman Broken orbital symmetry in excited and ionized states of molecules
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1975
6T.J.M.Smit The electronic structure of some tetrachloro transition metal clusters. An application of quantum chemistry
Dissertation Rijksuniversiteit Groningen, promotores prof.dr.W.C.Nieuwpoort, prof.dr.C.Haas1975
5G.A.van der VeldeElectron correlations in molecules
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1974
4D.Kracht The approximate treatment of core-electrons in quantum chemistry. Applications to someinterhalogen compounds
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1973
3P.Th.van Duijnen Ellipsoidal gaussian orbitals
Dissertation Universiteit van Amsterdam, promotor prof.dr.W.C.Nieuwpoort1972
2A.J.H.WachtersLigand and magnetic exchange interactions in KNiF3
Dissertation Rijksuniversiteit Groningen, promotor prof.dr.W.C.Nieuwpoort1971
1W.C.NieuwpoortCharge Distribution and Chemical Bonding in the Metal Carbonyls Ni(CO)4, Co(CO)4-, Fe(CO)42-: A Non-Empirical approach
Dissertation Universiteit van Amsterdam, promotores prof.dr.H.Gerding, prof.dr.J.Colpa1965