The <scp>D</scp>alton quantum chemistry program system

Kęstutis Aidas, Celestino Angeli, Keld L. Bak, +80

Wiley Interdisciplinary Reviews Computational Molecular Science

Polarizability of molecular clusters as calculated by a dipole interaction model

Lasse Jensen, Per‐Olof Åstrand, Anders Osted, +2

The Journal of Chemical Physics

Cluster ScienceC60 MoleculesDipole Interaction ModelEngineeringPhysics +10

Dalton, a molecular electronic structure program, Release Dalton2011

Celestino Angeli, Keld L. Bak, V. Bakken, +49

Natural SciencesChemical BondRelease Dalton2011Computational ChemistryQuantum Chemistry +1

The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, +1

Molecular Physics

EngineeringMany-body Quantum PhysicComputational ChemistryScf/mm LevelsVibronic Interaction +16

Linear response functions for coupled cluster/molecular mechanics including polarization interactions

Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, +1

The Journal of Chemical Physics

EngineeringComputational ChemistryChemistrySimple LiquidVibronic Interaction +14

Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution

Kęstutis Aidas, Jacob Kongsted, Anders Osted, +2

The Journal of Physical Chemistry A

EngineeringExplicit PolarizationComputational ChemistryChemistryMolecular Dynamics +14

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Jacob Kongsted, Thomas Bondo Pedersen, Mikkel Strange, +6

Chemical Physics Letters

Cluster ScienceEngineeringOptical RotationOptical PropertiesGas Phase +7

Coupled Cluster/Molecular Mechanics Method:  Implementation and Application to Liquid Water

Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, +1

The Journal of Physical Chemistry A

EngineeringLiquid-liquid FlowComputational ChemistryChemistrySimple Liquid +16

Solvent effects on the n→π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study

Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, +2

The Journal of Chemical Physics

EngineeringComputational ChemistryChemistryMolecular DynamicsVibronic Interaction +14

Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods

Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, +1

The Journal of Chemical Physics

EngineeringSimple LiquidPhysicsPhysicochemical AnalysisCluster/dielectric Continuum +13