Publikationer 1994 2020

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Tidsskriftartikel
Chemical shift
Shielding
embedding
Density functional theory
shielding

Automated termination proofs with AProVE

Giesl, J., Thiemann, R., Schneider-Kamp, P. & Falke, S., 1. dec. 2004, I : Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 3091, s. 210-220 11 s.

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Graphical user interfaces
Termination
Graphical User Interface
Simplification
Efficient Algorithms

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Beerepoot, M., Steindal, A. H., List, N. H., Kongsted, J. & Olsen, J. M. H., mar. 2016, I : Journal of Chemical Theory and Computation. 12, 4, s. 1684-1695

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molecular properties
embedding
Molecules
Molecular mechanics
Geometry

BacillusRegNet: a transcriptional regulation database and analysis platform for Bacillus species

Misirli, G., Hallinan, J., Röttger, R., Baumbach, J. & Wipat, A., 2014, I : Journal of Integrative Bioinformatics. 11, 2, s. 244

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Databases
Data Curation
Datasets

Baryon spectrum with Nƒ=2+1+1 twisted mass fermions

Alexandrou, C., Drach, V., Jansen, K., Kallidonis, C. & Koutsou, G., 2014, I : Physical Review D. 90, 7, 29 s., 074501.

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Base-Pairing Properties of Double-Headed Nucleotides

Hornum, M., Stendevad, J., Sharma, P. K., Kumar, P., Nielsen, R. B., Petersen, M. & Nielsen, P., 28. maj 2019, I : Chemistry: A European Journal. 25, 30, s. 7387-7395

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Base Pairing
Hypoxanthine
DNA
Guanine
Adenine

Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals

Bak, K. L., Jørgensen, P., Helgaker, T., Ruud, K. & Jensen, H. J. A., 1. jan. 1994, I : The Journal of Chemical Physics. 100, 9, s. 6620-6627 8 s.

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Tensors
self consistent fields
tensors
orbitals
Carbodiimides

Basis Set Error Estimation for DFT Calculations of Electronic g-Tensors for Transition Metal Complexes

Pedersen, M. N., Hedegård, E. D. & Kongsted, J., 2014, I : Journal of Computational Chemistry. 35, 25, s. 1809-1814 6 s.

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Bayesian analysis of single-particle tracking data using the nested-sampling algorithm: Maximum-likelihood model selection applied to stochastic-diffusivity data

Thapa, S., Lomholt, M. A., Krog, J., Cherstvy, A. G. & Metzler, R., 2018, I : Physical Chemistry Chemical Physics. 20, 46, s. 29018-29037

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Maximum likelihood
diffusivity
sampling
Sampling
Time series
111 Downloads (Pure)

Bayesian model selection with fractional Brownian motion

Krog, J. F. C., Hervig Jacobsen, L., Lund, F. W., Wüstner, D. & Lomholt, M. A., 18. sep. 2018, I : Journal of Statistical Mechanics: Theory and Experiment. 2018, 9, 23 s., 093501.

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Bayesian Model Selection
Fractional Brownian Motion
trajectories
Trajectory
goodness of fit

Bayesian state prediction of wind turbine bearing failure

Herp, J., Ramezani, M. H., Bach-Andersen, M., Pedersen, N. L. & Nadimi, E. S., 2018, I : Renewable Energy. 116, s. 164-172

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Bearings (structural)
Wind turbines
Describing functions
Gaussian distribution
Temperature measurement

Benchmarking two-photon absorption cross secctions: Performance of CC2 and CAM-B3LYP

Beerepoot, M. T. P., Friese, D., List, N. H., Kongsted, J. & Ruud, K., 2015, I : Physical Chemistry Chemical Physics. 17, s. 19306-19314

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155 Downloads (Pure)

Better Late Than Never: A Fully-abstract Semantics for Classical Processes

Kokke, W., Montesi, F. & Peressotti, M., 1. jan. 2019, I : Proc. ACM Program. Lang.. 3, POPL, s. 24:1-24:29 29 s., 24.

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Semantics
Derivatives
Chemical analysis
146 Downloads (Pure)

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

List, N. H., Kauzcor, J., Saue, T., Jensen, H. J. A. & Norman, P., 2015, I : The Journal of Chemical Physics. 142, 244111.

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Bias-corrected and robust estimation of the bivariate stable tail dependence function

Escobar-Bach, M., Goegebeur, Y., Guillou, A. & You, A., 2017, I : Test. 26, 2, s. 284-307

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Bias-corrected estimation for conditional Pareto-type distributions with random right censoring

Goegebeur, Y., Qin, J. & Guillou, A., 15. sep. 2019, I : Extremes. 22, 3, s. 459-498 40 s.

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Extreme Value Index
Random Censoring
Convergence in Probability
Right Censoring
Bias Correction

BiCluE - Exact and heuristic algorithms for weighted bi-cluster editing of biomedical data

Sun, P., Guo, J. & Baumbach, J., 20. dec. 2013, I : B M C Proceedings. 7, Suppl 7, s. S9

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Heuristic algorithms
Software packages
Explosions
Genome-Wide Association Study
Cluster Analysis

Bi-Force: large-scale bicluster editing and its application to gene expression data biclustering

Sun, P., Speicher, N. K., Röttger, R., Guo, J. & Baumbach, J., 2014, I : Nucleic Acids Research. 42, 9, s. e78

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Cluster Analysis
Gene Ontology
Explosions
Computational Biology
Research
156 Downloads (Pure)
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beam steering
Light polarization
incidence
polaritons
gradients

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method

Poongavanam, V. & Kongsted, J., 2016, I : Journal of Molecular Graphics and Modelling. 70, s. 236-245

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Binding Free Energy Based Structural Dynamics Analysis of HIV-1 RT RNase H-Inhibitor Complexes

Poongavanam, V., Olsen, J. M. H. & Kongsted, J., 2014, I : Integrative Biology. 6, s. 1010-1022

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Biochemical and Computational Analysis of the Substrate Specificities of Cfr and RlmN Methyltransferases

Ntokou, E., Hansen, L. H., Kongsted, J. & Vester, B., 2015, I : P L o S One. 10, 12, 14 s., e0145655.

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Methylation
methyltransferases
Methyltransferases
Adenine
adenine
51 Downloads (Pure)

Bio-inspired design and movement generation of dung beetle-like legs

Ignasov, J., Kapilavai, A., Filonenko, K., Larsen, J. C., Baird, E., Hallam, J., Büsse, S., Kovalev, A., Gorb, S. N., Duggen, L. & Manoonpong, P., 1. dec. 2018, I : Artificial Life and Robotics. 23, s. 555-563 9 s.

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Leg
Robots
Printing
Kinematics
Trajectories
116 Downloads (Pure)

B-meson spectroscopy in HQET at order 1/m

Della Morte, M., Blossier, B., Bernardoni, F., Bulava, J., Fritzsch, P., Garron, N., Gerardin, A., Heitger, J., von Hippel, G. & Simma, H., 2015, I : Physical Review D. 92, 5, 25 s., 054509.

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B meson spectrum and decay constant from Nf=2 simulations

Blossier, B., Bulava, J., Morte, M. D., Donnellan, M., Fritzsch, P., Garron, N., Heitger, J., Hippel, G. V., Leder, B., Simma, H. & Sommer, R., 6. dec. 2010, I : PoS LATTICE.

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B-physics from HQET in two-flavour lattice QCD

Bernardoni, F., Blossier, B., Bulava, J., Morte, M. D., Fritzsch, P., Garron, N., Gérardin, A., Heitger, J., Hippel, G. V., Simma, H. & Sommer, R., 30. okt. 2012, I : P o S - Proceedings of Science.

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B-physics from non-perturbatively renormalized HQET in two-flavour lattice QCD

Bernardoni, F., Blossier, B., Bulava, J., Morte, M. D., Fritzsch, P., Garron, N., Gerardin, A., Heitger, J., Hippel, G. M. V. & Simma, H., 24. okt. 2012, I : Nuclear and Particle Physics Proceedings.

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72 Downloads (Pure)
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122 Downloads (Pure)

C24 Sphingolipids Govern the Transbilayer Asymmetry of Cholesterol and Lateral Organization of Model and Live-Cell Plasma Membranes

Courtney, K. C., Pezeshkian, W., Raghupathy, R., Zhang, C., Darbyson, A., Ipsen, J. H., Ford, D. A., Khandelia, H., Presley, J. F. & Zha, X., 24. jul. 2018, I : Cell Reports. 24, 4, s. 1037-1049 13 s.

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Sphingolipids
Cell membranes
Sphingomyelins
Cholesterol
Cell Membrane

Carotenoids and light-harvesting: from MRCI/DFT to the Tamm-Dancoff approximation

Andreussi, O., Knecht, S., Marian, C. M., Kongsted, J. & Mennucci, B., 2015, I : Journal of Chemical Theory and Computation. 11, 2, s. 655–666

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Carotta: Revealing Hidden Confounder Markers in Metabolic Breath Profiles

Hauschild, A-C., Frisch, T., Baumbach, J. I. & Baumbach, J., 2015, I : Metabolites. 5, 2, s. 344-363

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Volatile Organic Compounds
Cluster Analysis
Metabolites
Pulmonary diseases
Data handling

Cauliflower-like CeO2: TiO2 Hybrid Nanostructures with Extreme Photocatalytic and Self-Cleaning Properties

Veziroglu, S., Röder, K., Gronenberg, O., Vahl, A., Polonsky, O., Strunskus, T., Rubahn, H-G., Kienle, L., Adam, J., Fiutowski, J., Faupel, F. & Aktas, O. C., 2019, I : Nanoscale. 11, 20, s. 9840-9844 6 s.

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Nanoclusters
Cleaning
Nanostructures
Photocatalysis
Reactive sputtering
inorganic peroxides
Electron Transport Complex III
cytochromes
Superoxides
Charge transfer
106 Downloads (Pure)

Cheap arbitrary high order methods for single integrand SDEs

Debrabant, K. & Kværnø, A., 2017, I : Bit (Lisse). 57, 1, s. 153-168

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High-order Methods
Integrand
Arbitrary
B-series
Runge Kutta methods

Chelation-induced quenching of two-photon absorption properties of azacrown ether substituted distyryl benzen for magnesium ion sensing

Murugan, N. A., Zalesny, ., Kongsted, J. & Ågren, H., 2014, I : Journal of Chemical Theory and Computation. 10, 2, s. 778-788

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Chronic exposure to odorous chemicals in residential areas and effects on human psychosocial health: Dose-response relationships

Blanes-Vidal, V., Bælum, J., S. Nadimi, E., Løfstrøm, P. & Christensen, L. P., 2014, I : Science of the Total Environment. 490, s. 545-554 10 s.

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Classification of Breast Cancer Subtypes by combining Gene Expression and DNA Methylation Data

List, M., Hauschild, A-C., Tan, Q., Kruse, T. A., Mollenhauer, J., Baumbach, J. & Batra, R., jun. 2014, I : Journal of Integrative Bioinformatics. 11, 2, s. 236

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DNA Methylation
Epigenomics
Gene Expression Profiling
Databases
111 Downloads (Pure)

Classification of NLO operators for composite Higgs models

Alanne, T., Bizot, N., Cacciapaglia, G. & Sannino, F., 2018, I : Physical Review D. 97, 7, 35 s., 076008.

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operators
composite materials
templates
vacuum
symmetry
112 Downloads (Pure)

CMRegNet-An interspecies reference database for corynebacterial and mycobacterial regulatory networks

Abreu, V. A. C., Almeida, S., Tiwari, S., Hassan, S. S., Mariano, D., Silva, A., Baumbach, J., Azevedo, V. & Röttger, R., 2015, I : B M C Genomics. 16, s. 452

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Corynebacterium glutamicum
Mycobacterium tuberculosis
Databases
Homeostasis
Åben adgang
Embedded systems
Electric power utilization
Availability
Mobile robots
Program processors
208 Downloads (Pure)

Collider Tests of (Composite) Diphoton Resonances

Molinaro, E., Sannino, F. & Vignaroli, N., okt. 2016, I : Nuclear Physics, Section B. 911, s. 106-126

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composite materials
sectors
operators
broken symmetry
fusion
4 Downloads (Pure)

Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands

Stendevad, J., Kongsted, J. & Steinmann, C., 1. mar. 2019, I : Theoretical Chemistry Accounts. 138, 3, 41.

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embedding
Absorption spectra
excitons
absorption spectra
solutes

Comparing the performance of biomedical clustering methods

Wiwie, C., Baumbach, J. & Röttger, R., nov. 2015, I : Nature Methods. 12, 11, s. 1033-8

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Cluster Analysis
Computational methods
Gene expression
Reproducibility of Results
Research Personnel
95 Downloads (Pure)

Complete asymptotically safe embedding of the standard model

Abel, S., Mølgaard, E. & Sannino, F., 1. feb. 2019, I : Physical Review D. 99, 3, 12 s., 035030.

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embedding
broken symmetry
color
140 Downloads (Pure)

Composite (Goldstone) Higgs Dynamics on the Lattice: Spectrum of SU(2) Gauge Theory with two Fundamental Fermions

Arthur, R., Drach, V., Hansen, M. R. L., Hietanen, A., Lewis, R., Pica, C. & Sannino, F., 23. dec. 2014, I : P o S - Proceedings of Science. 6 s., 249.

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gauge theory
mesons
fermions
scalars
composite materials
127 Downloads (Pure)

Comprehensive analysis of high-throughput screens with HiTSeekR

List, M., Schmidt, S., Christiansen, H., Rehmsmeier, M., Tan, Q., Mollenhauer, J. & Baumbach, J., 2016, I : Nucleic Acids Research. 44, 14, s. 6639-6648

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MicroRNAs
Small Interfering RNA
Clustered Regularly Interspaced Short Palindromic Repeats
Systems Biology
RNA Interference

Computational Approach for Studying Optical Properties of DNA Systems in Solution

Nørby, M. S., Svendsen, C. S., Olsen, J. M. H., Li, H. & Kongsted, J., 2016, I : Journal of Chemical Theory and Computation. 12, 10, s. 5050-5057

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DNA
deoxyribonucleic acid
Optical properties
optical properties
embedding

Computational approach to evaluation of optical properties of membrane probes

Nåbo, L. J., List, N. H., Svendsen, C. S. & Kongsted, J., 2017, I : Journal of Chemical Theory and Computation. 13, 2, s. 719–726

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Optical properties
membranes
Membranes
Gases
optical properties

Computational assigment of redox states to Coulomb blockade diamonds

Olsen, S. T., Arciasauskaite, V., Hansen, T., Kongsted, J. & Mikkelsen, K. V., 2014, I : Physical Chemistry Chemical Physics. 16, s. 17473

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