Kaare Mikkelsen - Related publications

2011-2013 Aarhus University, Aarhus, Denmark 
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11 most relevant papers in past 60 days:
Year Citation  Score
2022 Qian J, Crumlin EJ, Prendergast D. Efficient basis sets for core-excited states motivated by Slater's rules. Physical Chemistry Chemical Physics : Pccp. PMID 35014633 DOI: 10.1039/d1cp03931h   
2022 Wang K, Xie Z, Luo Z, Ma H. Low-Scaling Excited State Calculation Using the Block Interaction Product State. The Journal of Physical Chemistry Letters. 462-470. PMID 35015548 DOI: 10.1021/acs.jpclett.1c03445   
2022 Pereyaslavets L, Kamath G, Butin O, Illarionov A, Olevanov M, Kurnikov I, Sakipov S, Leontyev I, Voronina E, Gannon T, Nawrocki G, Darkhovskiy M, Ivahnenko I, Kostikov A, Scaranto J, et al. Accurate determination of solvation free energies of neutral organic compounds from first principles. Nature Communications. 13: 414. PMID 35058472 DOI: 10.1038/s41467-022-28041-0   
2022 Xiang H, Tian L, Li Y, Song H. Energy- and Local-Gradient-Based Neural Network Method for Accurately Describing Long-Range Interaction: Application to the H + CO Reaction. The Journal of Physical Chemistry. A. PMID 34989591 DOI: 10.1021/acs.jpca.1c09719   
2022 Sillaste S, Thompson RB. Molecular Bonding in an Orbital-Free-Related Density Functional Theory. The Journal of Physical Chemistry. A. PMID 34994568 DOI: 10.1021/acs.jpca.1c07128   
2022 Dillon DJ, Tozer DJ. Incorporation of the Fermi-Amaldi Term into Direct Energy Kohn-Sham Calculations. Journal of Chemical Theory and Computation. PMID 34978791 DOI: 10.1021/acs.jctc.1c00840   
2022 Liekhus-Schmaltz C, Fox ZW, Andersen A, Kjaer KS, Alonso-Mori R, Biasin E, Carlstad J, Chollet M, Gaynor JD, Glownia JM, Hong K, Kroll T, Lee JH, Poulter BI, Reinhard M, et al. Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited-State Mixed Valency. The Journal of Physical Chemistry Letters. 378-386. PMID 34985900 DOI: 10.1021/acs.jpclett.1c03613   
2022 Haldar S, Mukhopadhyay T, Dutta AK. A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark. The Journal of Chemical Physics. 156: 014110. PMID 34998329 DOI: 10.1063/5.0064889   
2022 Bím D, Navrátil M, Gutten O, Konvalinka J, Kutil Z, Culka M, Navrátil V, Alexandrova AN, Bařinka C, Rulíšek L. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. The Journal of Physical Chemistry. B. PMID 34978450 DOI: 10.1021/acs.jpcb.1c09240   
2022 Laurent J, Bozek J, Briant M, Çarçabal P, Cubaynes D, Milosavljević A, Püttner R, Shafizadeh N, Simon M, Soep B, Goldsztejn G. Consistent characterization of the electronic ground state of iron(II) phthalocyanine from valence and core-shell electron spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 35029607 DOI: 10.1039/d1cp04845g   
2022 Mohapatra SK, Marder SR, Barlow S. Organometallic and Organic Dimers: Moderately Air-Stable, Yet Highly Reducing, n-Dopants. Accounts of Chemical Research. PMID 35040310 DOI: 10.1021/acs.accounts.1c00612