Jacob Kongsted (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
- 2017
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Mark
Relativistic Polarizable Embedding
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- Contribution to journal › Article
- 2011
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Mark
Conformational Dependence of Isotropic Polarizabilities
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- Contribution to journal › Article
- 2010
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Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
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- Contribution to journal › Article
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Mark
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
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- Contribution to journal › Article
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Mark
Ligand affinities estimated by quantum chemical calculations
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- Contribution to journal › Article
- 2009
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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
An improved method to predict the entropy term with the MM/PBSA approach.
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- Contribution to journal › Article
- 2008
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Mark
Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
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- Contribution to journal › Article
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Mark
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
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- Contribution to journal › Article
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
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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.
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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
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- Contribution to journal › Article
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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
Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
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- 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
- 2007
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Mark
Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
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- Contribution to journal › Article
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Mark
Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
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- Contribution to journal › Article
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Mark
How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(39). p.9890-9900(
- Contribution to journal › Article
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Mark
Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
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- Contribution to journal › Article
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Mark
Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(20). p.4199-4210(
- 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
- 2004
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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
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
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
- 2003
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Mark
Linear response functions for coupled cluster/molecular mechanics including polarization interactions.
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- Contribution to journal › Article
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Mark
Coupled cluster/molecular mechanics method: Implementation and application to liquid water.
2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(14). p.2578-2588(
- Contribution to journal › Article
- 2002
-
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