Thomas Pedersen (Former)
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- 2020
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Mark
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
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- Contribution to journal › Article
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2011
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Mark
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
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- Contribution to journal › Article
- 2009
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Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
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- Contribution to journal › Article
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Mark
On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.
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- Contribution to journal › Article
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Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
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- Contribution to journal › Article
- 2008
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Mark
Theoretical pressure and dielectric second virial coefficients of CO-Ar
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- Contribution to journal › Article
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Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
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- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
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- Contribution to journal › Article
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Mark
Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene
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- Contribution to journal › Article
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
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- Contribution to journal › Article
- 2007
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
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- Contribution to journal › Article
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Mark
Unbiased auxiliary basis sets for accurate two-electron integral approximations
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- Contribution to journal › Article
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Mark
Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
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- Contribution to journal › Article
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Mark
Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
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- Contribution to journal › Article
- 2006
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Mark
Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex
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- Contribution to journal › Article
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Mark
Carbon nanorings: A challenge to theoretical chemistry
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- Contribution to journal › Article
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Mark
Origin invariant approaches to the calculation of two-photon circular dichroism
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- Contribution to journal › Article
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Mark
Fast noniterative orbital localization for large molecules
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- Contribution to journal › Article
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Mark
Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
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- Contribution to journal › Article
- 2005
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Mark
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
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- Contribution to journal › Article
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Mark
A molecule wired: Electrostatic investigation
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- Contribution to journal › Article
- 2004
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Mark
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
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- Contribution to journal › Article
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Mark
Solvent effects on rotatory strength tensors. 1. Theory and application of the combined coupled cluster/dielectric continuum model
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(16). p.3632-3641(
- Contribution to journal › Article
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Mark
Polarizabilities of small annulenes from Cholesky CC2 linear response theory
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- Contribution to journal › Article
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Mark
The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(41). p.8624-8632(
- Contribution to journal › Article
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Mark
Origin invariant calculation of optical rotation without recourse to London orbitals
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- Contribution to journal › Article
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Mark
A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures
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- Contribution to journal › Article