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- 2002
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Mark
Theoretical characterization of the lowest-energy absorption band of pyrrole
(
- Contribution to journal › Article
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Mark
Quasi diabatic CASSCF state functions
2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson 100(6). p.903-909(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Theoretical study of the lowest B-1(U) states of trans-stilbene
2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361(
- Contribution to journal › Article
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Mark
Toward an understanding of the Hofmeister effect: A computer game with dipoles and an ion
(
- Contribution to journal › Article
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Mark
A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl
(
- Contribution to journal › Article
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Mark
Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles
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- Contribution to journal › Article
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Mark
On the influence of dielectric saturation and medium granularity on ion-ion interaction and reorganization energies associated with electron-transfer processes in condensed matter
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- Contribution to journal › Article
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Mark
Quantum chemical geometry optimizations in proteins using crystallographic raw data.
(
- Contribution to journal › Article
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Mark
The restricted active space (RAS) state interaction approach with spin-orbit coupling
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- Contribution to journal › Article
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Mark
The axial N-base has minor influence on Co-C bond cleavage in cobalamins
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- Contribution to journal › Article