Blar i Institutt for kjemi på tidsskrift "Journal of Physical Chemistry A"
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Complex Frequency-Dependent Polarizability through the π → π* Excitation Energy of Azobenzene Molecules by a Combined Charge- Transfer and Point-Dipole Interaction Model
(Journal article; Peer reviewed, 2014)The complex frequency-dependent polarizability and π → π* excitation energy of azobenzene compounds are investigated by a combined charge-transfer and point-dipole interaction (CT/PDI) model. To parametrize the model, we ... -
Exchanging Replicas with Unequal Cost, Infinitely and Permanently
(Peer reviewed; Journal article, 2022)We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run ... -
Lithium ion-water clusters in strong electric fields: A quantum chemical study
(Journal article, 2015)We use density functional theory to investigate the impact that strong electric fields have on the structure and energetics of small lithium ion–water clusters, Li+·nH2O, with n = 4 or 6. We find that electric field strengths ... -
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
(Journal article; Peer reviewed, 2023)We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled-cluster singles and doubles (CCSD) and second-order approximate ... -
Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy
(Journal article; Peer reviewed, 2019)We studied the photoinduced ultrafast relaxation dynamics of the nucleobase thymine using gas-phase time-resolved photoelectron spectroscopy. By employing extreme ultraviolet pulses from high harmonic generation for ... -
Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles
(Journal article; Peer reviewed, 2017)Optical rotations of several conformers of four fluorinated molecules containing the 1-naphthalene or 4-(benzyloxy)phenyl group at the stereocenter have been calculated both in the gas phase and in an aqueous environment. ... -
Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study
(Peer reviewed; Journal article, 2022)To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT ...