Výsledky vyhledávání - "Morten N. Pedersen"

Enhancement of Internal Motions of Lysozyme through Interaction with Gold Nanoclusters and its Optical Imaging

Autor: Hans Ågren, Venkatesan Subramanian, N. Arul Murugan, Sathish Kumar Mudedla, Morten N. Pedersen, J. Vijay Sundar, E. R. Azhagiya Singam, Jacob Kongsted

Publikováno v: Mudedla, S K, Azhagiya Singam, E R, Vijay Sundar, J, Nørby, M S, Murugan, N A, Kongsted, J, Ågren, H & Subramanian, V 2015, ' Enhancement of internal motions of lysozyme through interaction with gold nanoclusters and its optical imaging ', The Journal of Physical Chemistry Part C, vol. 119, no. 1, pp. 653-664 . https://doi.org/10.1021/jp508582c

Understanding the interaction of gold nanoclusters with proteins has important ramifications in various fields. We present a study of the interaction between gold nanoclusters and lysozyme investigated using classical molecular dynamics and center-of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::858dd2c24b08b33732e626790d801107
https://doi.org/10.1021/jp508582c

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Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

Autor: Jacob Kongsted, Morten N. Pedersen, Patrick Norman, Jógvan Magnus Haugaard Olsen, Joanna Kauczor, Erik D. Hedegård

Publikováno v: Pedersen, M N, Hedegård, E D, Olsen, J M H, Kauczor, J, Norman, P & Kongsted, J 2014, ' Damped Response Theory in Combination with Polarizable Environments : The Polarizable Embedding Complex Polarization Propagator Method ', Journal of Chemical Theory and Computation, vol. 10, pp. 1164-1171 . https://doi.org/10.1021/ct400946k

We present a combination of the polarizable embedding (PE) scheme with the complex polarization propagator (CPP) method with the aim of calculating response properties including relaxation for large and complex systems. This new approach, termed PE-C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6431156d347fe326970b16a9404b12a
https://doi.org/10.1021/ct400946k

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DNA electronic circular dichroism on the inter-base pair scale:An experimental-theoretical case study of the at homo-oligonucleotide

Autor: Jenifer Rubio-Magnieto, Mathieu Linares, Patrick Norman, Morten N. Pedersen, Florent Di Meo, Mathieu Surin

Publikováno v: Di Meo, F, Nørby, M S, Rubio-Magnieto, J, Surin, M, Linares, M & Norman, P 2015, ' DNA electronic circular dichroism on the inter-base pair scale : An experimental-theoretical case study of the at homo-oligonucleotide ', The Journal of Physical Chemistry Letters, vol. 6, no. 3, pp. 355-359 . https://doi.org/10.1021/jz502696t

A successful elucidation of the near-ultraviolet electronic circular dichroism spectrum of a short double-stranded DNA is reported. Time-dependent density functional theory methods are shown to accurately predict spectra and assign bands on the micro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84788f12d0e0f44e27d45d7a11978c0a
https://portal.findresearcher.sdu.dk/da/publications/cb9abed2-3e22-41d0-b3f2-775bde05d4e8

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Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes

Autor: Jacob Kongsted, Erik D. Hedegård, Morten N. Pedersen

Publikováno v: Pedersen, M N, Hedegård, E D & Kongsted, J 2014, ' Basis Set Error Estimation for DFT Calculations of Electronic g-Tensors for Transition Metal Complexes ', Journal of Computational Chemistry, vol. 35, no. 25, pp. 1809-1814 . https://doi.org/10.1002/jcc.23688

We present a detailed study of the basis set dependence of electronic g-tensors for transition metal complexes calculated using Kohn–Sham density functional theory. Focus is on the use of locally dense basis set schemes where the metal is treated u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b26a8d77d6749b071a78678ca52c38f9
https://pubmed.ncbi.nlm.nih.gov/25060998

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Autor: Hans Jørgen Aagaard Jensen, Anette No̸rager, Mads Sørensen Vad, Morten N. Pedersen

Publikováno v: Vad, M S, Pedersen, M N, Nørager, A & Jensen, H J A 2013, ' Correlated four-component EPR g-tensors for doublet molecules ', Journal of Chemical Physics, vol. 138, no. 21, 214106 . https://doi.org/10.1063/1.4804352

The first correlated ab initio four-component calculations of electron paramagnetic resonance (EPR) g-tensors for doublet radicals are reported. We have implemented a first-order degenerate perturbation theory approach based on the four-component Dir

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72917626d97c1ff4a472a9c91c3a4a7f
https://doi.org/10.1063/1.4804352

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