Computational Chemistry
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- 2002
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Mark
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
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- Contribution to journal › Article
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A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
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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
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Mark
Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study
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- Contribution to journal › Article
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Theoretical characterization of the lowest-energy absorption band of pyrrole
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- Contribution to journal › Article
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Mark
Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations
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- Contribution to journal › Article
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Mark
The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level
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- Contribution to journal › Article
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Polyampholyte-induced repulsion between charged surfaces: Monte Carlo simulation studies
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- Contribution to journal › Article
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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
The restricted active space (RAS) state interaction approach with spin-orbit coupling
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- Contribution to journal › Article