English
norskBlar i forfatter "Beerepoot, Maarten"
Viser treff 1-19 av 19
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Automatisk rettet eksamen i generell kjemi
(Conference object; Konferansebidrag, 2023-03)En god avsluttende eksamen vurderer i hvilken grad intendert læringsutbytte har blitt oppnådd på en nøye, objektiv og reproduserbar måte. Det er imidlertid lite tilfredsstillende hvis en faglærer bruker mye tid på vurdering avlæring framfor vurdering forlæring underveis i semesteret. Derfor kan det være attraktivtå utforske muligheter med en digital automatisk rettet ... -
An averaged polarizable potential for multiscale modeling in phospholipid membranes
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-03)A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoyl-sn-glycerol-3-phospho-L-serine given their common use both in experimental and computational ... -
Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
(Journal article; Tidsskriftartikkel, 2016-03-03)We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use ... -
Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths
(Journal article; Tidsskriftartikkel; Peer reviewed, 2018-05-31)The present work investigates the performance of exchange–correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semilocal (PBE and BLYP), two hybrid (B3LYP and PBE0), and two range-separated (LC-BLYP and CAM-B3LYP) ... -
Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
(Journal article; Tidsskriftartikkel; Peer reviewed, 2023-04-16)Cyclic peptides show a wide range of biological activities, among others as antibacterial agents. These peptides are often large and flexible with multiple chiral centers. The determination of the stereochemistry of molecules with multiple chiral centers is a challenging and important task in drug development. Chiroptical spectroscopies such as vibrational circular dichroism (VCD) can ... -
Channel interference in multiphoton absorption
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-06-30)We extend the theory of channel interference to higher-order multiphoton absorption processes. We derive an explicit expression for channel interference in a three-photon absorption process and propose a general scheme for deriving such expressions for multiphoton absorption processes of any order. Based on this general scheme, we derive and analyze the simplest few-state models for multiphoton ... -
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
(Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-26)We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in π-conjugated molecules containing electron-donating/-accepting moieties. A set of 48 organic molecules is chosen for this purpose, for which the two-photon-absorption (2PA) parameters are evaluated using different DFAs, including BLYP, PBE, B3LYP, PBE0, CAM-B3LYP, ... -
A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides
(Journal article; Tidsskriftartikkel; Peer reviewed, 2022-08-05)Cyclic peptides are a promising class of compounds for next-generation antibiotics as they may provide new ways of limiting antibiotic resistance development. Although their cyclic structure will introduce some rigidity, their conformational space is large and they usually have multiple chiral centers that give rise to a wide range of possible stereoisomers. Chiroptical spectroscopies such as ... -
Convergence of environment polarization effects in multiscale modeling of excitation energies
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-03-26)We present a systematic investigation of the influence of polarization effects from a surrounding medium on the excitation energies of a chromophore. We use a combined molecular dynamics and polarizable embedding time-dependent density functional theory (PE-TD-DFT) approach for chromophores in pro- teins and in homogeneous solvents. The mutual polarization between the chromophore and its ... -
Effektive læringsstrategier: Innsikter, implementering og tverrfaglig erfaringsutveksling
(Journal article; Tidsskriftartikkel; Peer reviewed, 2022-11-18)Forskning på læring viser tydelig at noen læringsstrategier er mer effektive enn andre. To spesielt effektive læringsstrategier er å hente fram fra hukommelsen gjennom for eksempel testing (retrieval practice) og fordeling av læringen over en lengre periode med jevne mellomrom (distributed practice). Forskning viser imidlertid også at studenter i liten grad er bevisste på hva som er mest effektiv ... -
Electronic circular dichroism of fluorescent proteins: A computational study
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-02-03)The electronic circular dichroism (ECD) properties of the green fluorescent protein and other fluorescent proteins have been calculated with density functional theory. The influence of different embedding models on the ECD signal of the chromophore has been investigated by modeling the protein environment by the polarizable continuum model (QM/PCM), by the polarizable embedding model (PE-QM/MM), by ... -
Formative and Summative Automated Assessment with Multiple-Choice Question Banks
(Journal article; Tidsskriftartikkel, 2023-07-18)Digital automated assessment is a valuable and time-efficient tool for educators to provide immediate and objective feedback to learners. Automated assessment, however, puts high demands on the quality of the questions, alignment with the intended learning outcomes, and the quality of the feedback provided to the learners. We here describe the development and use of a large number (N > 180) of ... -
A generalized few-state model for the first hyperpolarizability
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-22)The properties of molecules depend on their chemical structure, and thus, structure–property relations help design molecules with desired properties. Few-state models are often used to interpret experimental observations of non-linear optical properties. Not only the magnitude but also the relative orientation of the transition dipole moment vectors is needed for few-state models of the non-linear ... -
Gruppelærerdagen – trygghet og kvalitet fra første undervisningstime
(Journal article; Tidsskriftartikkel; Peer reviewed, 2021-02-24)En stor del av undervisningen i realfagene ved norske universiteter blir utført av stipendiater eller studenter fra tidligere kull. Fokus på opplæring av denne gruppen undervisere kan bidra til en positiv effekt på undervisningskvalitet og studentenes læring. Det varierer imidlertid fra institusjon til institusjon om det finnes en slik type opplæring og omfang og kvalitet på denne opplæringen kan ... -
Gruppelærerdagen – undervisningskvalitet fra første time
(Journal article; Tidsskriftartikkel; Peer reviewed, 2023-04-25)Ved norske universiteter er det vanlig at stipendiater eller studenter fra tidligere kull utfører en stor del av undervisningen innen realfagene. Fokus på opplæring av denne gruppen undervisere kan bidra til en positiv effekt på undervisningskvalitet og studentenes læring. Det varierer imidlertid fra institusjon til institusjon om det finnes en slik type opplæring, og omfang og kvalitet på ... -
Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-11-15)The study of high-order absorption properties of molecules is a field of growing importance. Quantumchemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended ... -
Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-09-19)We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules ... -
På vei mot en kollegial tilnærming til undervisning – seminarundervisning og pedagogisk opplæring av stipendiater
(Journal article; Tidsskriftartikkel; Peer reviewed, 2019-03-19)Seminarundervisning har en viktig rolle i realfagsundervisning i høyere utdanning. Læringsaktivitetene i seminarene samsvarer ofte godt med eksamensformen og dermed bidrar seminarundervisning betydelig til <i>constructive alignment</i> (Biggs, 1999) i et emne. Den viktige rollen seminarundervisning har står i sterk kontrast med den begrensede eller fraværende opplæring ... -
Studentaktiv læring med store studentgrupper – fordeler og ulemper med gruppediskusjon i pollbasert undervisning
(Conference object; Konferansebidrag, 2023-03)To viktige prinsipper for å øke studentenes læring i undervisning er aktiv deltagelse og formativ vurdering. Innføring av disse prinsippene i undervisning med store studentgrupper kan imidlertid by på utfordringer. Løsningen kan være å bruke flervalgsoppgaver i undervisningen med påfølgende formativ vurdering av faglæreren, en undervisningsform som vi her kaller pollbasert undervisning. I dette ...
