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- 2019
-
Mark
Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
(
- Contribution to journal › Article
- 2016
-
Mark
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model
(
- Contribution to journal › Article
- 2009
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Mark
On the coupling of intermolecular polarization and repulsion through pseudo-potentials
(
- Contribution to journal › Article
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Mark
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
(
- Contribution to journal › Article
- 2008
-
Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
-
Mark
Development and Application of a First Principle Molecular Model for Solvent Effects
2008)(
- Thesis › Doctoral thesis (compilation)
- 2007
-
Mark
Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
(
- Contribution to journal › Article
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Mark
Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide
(
- Contribution to journal › Article
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Mark
p-Benzoquinone in aqueous solution: Stark shifts in spectra, asymmetry in solvent structure
(
- Contribution to journal › Article
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Mark
Planar or nonplanar: What is the structure of urea in aqueous solution?
(
- Contribution to journal › Article
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Mark
Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(42). p.10468-10477(
- Contribution to journal › Article
-
Mark
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
(
- Contribution to journal › Article
- 2006
-
Mark
A theoretical study of the solvent shift to the n -> pi* transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
(
- Contribution to journal › Article
-
Mark
pi* -> n fluorescence transition in formaldehyde in aqueous solution: A combined quantum chemical statistical mechanical study
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(5). p.1934-1942(
- Contribution to journal › Article
-
Mark
Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water
(
- Contribution to journal › Article
- 2004
-
Mark
A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-
(
- Contribution to journal › Article