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Items: 10

1.

Beyond the Rosenfeld Equation: Computation of Vibrational Circular Dichroism Spectra for Anisotropic Solutions.

Sidler D, Bleiziffer P, Riniker S.

J Chem Theory Comput. 2019 Apr 9;15(4):2492-2503. doi: 10.1021/acs.jctc.8b01156. Epub 2019 Mar 11.

PMID:
30802403
2.

A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds.

Song H, van der Velden NS, Shiran SL, Bleiziffer P, Zach C, Sieber R, Imani AS, Krausbeck F, Aebi M, Freeman MF, Riniker S, Künzler M, Naismith JH.

Sci Adv. 2018 Aug 24;4(8):eaat2720. doi: 10.1126/sciadv.aat2720. eCollection 2018 Aug.

3.

Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.

Bleiziffer P, Schaller K, Riniker S.

J Chem Inf Model. 2018 Mar 26;58(3):579-590. doi: 10.1021/acs.jcim.7b00663. Epub 2018 Mar 7.

PMID:
29461814
4.
5.

Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel.

Bleiziffer P, Krug M, Görling A.

J Chem Phys. 2015 Jun 28;142(24):244108. doi: 10.1063/1.4922517.

PMID:
26133411
6.
7.

Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections.

Gebhardt J, Viñes F, Bleiziffer P, Hieringer W, Görling A.

Phys Chem Chem Phys. 2014 Mar 21;16(11):5382-92. doi: 10.1039/c3cp54704c.

PMID:
24499810
8.

Efficient self-consistent treatment of electron correlation within the random phase approximation.

Bleiziffer P, Heßelmann A, Görling A.

J Chem Phys. 2013 Aug 28;139(8):084113. doi: 10.1063/1.4818984.

PMID:
24006980
9.

Directional Noncovalent Interactions: Repulsion and Dispersion.

El Kerdawy A, Murray JS, Politzer P, Bleiziffer P, Heßelmann A, Görling A, Clark T.

J Chem Theory Comput. 2013 May 14;9(5):2264-75. doi: 10.1021/ct400185f. Epub 2013 Apr 24.

PMID:
26583720
10.

Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation.

Bleiziffer P, Hesselmann A, Görling A.

J Chem Phys. 2012 Apr 7;136(13):134102. doi: 10.1063/1.3697845.

PMID:
22482535

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