51. Molecular dynamics simulations with a quantum-chemical core

Berweger, Christian D. (2000)

Doctoral and Habilitation Theses

52. Multi-objective chemical reaction modelling based on simultaneous in-situ measurements

Gianoli, Stefano Icaro (2010)

Doctoral and Habilitation Theses

53. New electron correlation theories and haptic exploration of molecular systems

Marti, Konrad Heinrich (2010)

Doctoral and Habilitation Theses

54. Non-adiabatic ab initio molecular dynamics and the electronically excited states of small hydrocarbon radicals

Hostettler, Jonas M. (2009)

Doctoral and Habilitation Theses

55. On a new solution to the electron correlation problem in quantum chemistry

Moritz, Gerrit (2007)

Doctoral and Habilitation Theses

56. Partial-propensity simulation algorithms for stochastic chemical kinetics and the role of fluctuations in mesoscopic reaction systems

Ramaswamy, Rajesh (2011)

Doctoral and Habilitation Theses

57. Polymorphism in the ccβ model amyloid investigated by solid-state NMR and prediction of carbon chemical shifts of proteins by DFT calculations

Grommek, Andreas (2012)

Doctoral and Habilitation Theses

58. Quantenkorrekturen in Gitterspinsystemen

Cantieni, Gion-Toni (1982)

Doctoral and Habilitation Theses

59. Quantum-chemical calculations of 2H-MoS₂: modelling the structure and reactivity

Todorova, Teodora (2004)

Doctoral and Habilitation Theses

60. Quantum chemical studies of anti-cancer complexes

Lau, Kai Chi (2007)

Doctoral and Habilitation Theses

61. Quantum chemical studies of metal-metal interactions

Yu, Lian (2009)

Doctoral and Habilitation Theses

62. Quantum dynamical simulation of non-adiabatic proton transfers in aqueous solution

Billeter, Salomon (1998)

Doctoral and Habilitation Theses

63. Refinement of Molecular Simulation methodology: Development of Polarisable Solvents and Techniques to Enhance configurational Sampling

Kunz, Anna-Pitschna Enrica (2011)

Doctoral and Habilitation Theses

64. Simple energy models and simulation of organically modified silicates

Heinz, Hendrik (2003)

Doctoral and Habilitation Theses

65. Single-ion solvation properties using atomistic simulation

Reif, Maria Magdalena (2010)

Doctoral and Habilitation Theses

66. Spinprojizierte UHF-Energiehyperflächenberechnungen der Perizyklischen Umlagerungsreaktionen von Trans, cis, cis, trans-1,3,5,7-cyclodecate-traen in Trans-bicyclo[6.2.0]-2,4,6-trien und Trans-1,2-divinyl-3,5-cyclohexadien

Bichsel, Violette Yolande (1995)

Doctoral and Habilitation Theses

67. Structure determining interactions in polynuclear metal clusters

Podewitz, Maren (2010)

Doctoral and Habilitation Theses

68. Struktur-Reaktivitäts-Korrelationen am Beispiel der TADDOLe und cyclischer Derivate der (R)-3-Hydroxyalkansäuren

Kühnle, Florian Nicolas Maximilian (1996)

Doctoral and Habilitation Theses

69. Studies of the structure and reactivity of transition metal compounds through ab initio and hybrid QM/MM molecular dynamics simulations

Magistrato, Alessandra (2001)

Doctoral and Habilitation Theses

70. Studies relating to the numerical simulation of molecular dynamics

Gee, Peter John (2005)

71. Syntheses, structures, and properties of multinary Zintl phases and their decomposition reactions

Xie, Qinxing (2004)

Doctoral and Habilitation Theses

72. Theoretische Untersuchungen zur Quantendynamik der Infrarotvielphotonenanregung des CH Chromophors in vielatomigen Molekülen geringer Symmetrie

Stohner, Jürgen (1994)

Doctoral and Habilitation Theses

73. Theory and applications of path collective variables

Branduardi, Davide (2009)

Doctoral and Habilitation Theses

74. Transition-metal-catalysed hydroamination of alkenes

Senn, Hans Martin (2001)

Doctoral and Habilitation Theses

75. Unraveling microscopic origins of complex behavior of carbon and sodium with neural-network potentials

Eshet, Hagai (2011)

Doctoral and Habilitation Theses