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- 2020
-
Mark
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
(
- Contribution to journal › Article
- 2019
-
Mark
Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity
(
- Contribution to journal › Article
- 2015
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Mark
Dark Photoswitching Induces Coulomb Blockade Diamond Collapse
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- Contribution to journal › Article
- 2014
-
Mark
Computational assignment of redox states to Coulomb blockade diamonds
(
- Contribution to journal › Article
- 2011
-
Mark
A theoretical approach to molecular single-electron transistors
(
- Contribution to journal › Article
- 2008
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Mark
Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles
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- Contribution to journal › Article
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Mark
On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding
(
- Contribution to journal › Article
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Mark
Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
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- Contribution to journal › Article
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Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
(
- Contribution to journal › Article
- 2007
-
Mark
Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
(
- Contribution to journal › Article