Huniar U - Search Results

1

COSMOmic: a mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles.

Klamt A, Huniar U, Spycher S, Keldenich J. Klamt A, et al. Among authors: huniar u. J Phys Chem B. 2008 Sep 25;112(38):12148-57. doi: 10.1021/jp801736k. Epub 2008 Aug 28. J Phys Chem B. 2008. PMID: 18754634

2

Prediction of Phospholipid-Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic.

Bittermann K, Spycher S, Endo S, Pohler L, Huniar U, Goss KU, Klamt A. Bittermann K, et al. Among authors: huniar u. J Phys Chem B. 2014 Dec 26;118(51):14833-42. doi: 10.1021/jp509348a. Epub 2014 Dec 12. J Phys Chem B. 2014. PMID: 25459490

3

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence.

Schwöbel JAH, Ebert A, Bittermann K, Huniar U, Goss KU, Klamt A. Schwöbel JAH, et al. Among authors: huniar u. J Phys Chem B. 2020 Apr 23;124(16):3343-3354. doi: 10.1021/acs.jpcb.9b11728. Epub 2020 Apr 13. J Phys Chem B. 2020. PMID: 32216280

4

COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS.

Klamt A , Schwöbel J , Huniar U , Koch L , Terzi S , Gaudin T . Klamt A , et al. Among authors: huniar u. Phys Chem Chem Phys. 2019 May 8;21(18):9225-9238. doi: 10.1039/c9cp01169b. Phys Chem Chem Phys. 2019. PMID: 30994133

5

TmoleX--a graphical user interface for TURBOMOLE.

Steffen C, Thomas K, Huniar U, Hellweg A, Rubner O, Schroer A. Steffen C, et al. Among authors: huniar u. J Comput Chem. 2010 Dec;31(16):2967-70. doi: 10.1002/jcc.21576. J Comput Chem. 2010. PMID: 20928852

6

thermocalc - a poor man's approach to computational thermochemistry.

Hellweg A, Diedenhofen M, Huniar U. Hellweg A, et al. Among authors: huniar u. J Comput Chem. 2012 Mar 30;33(8):881-6. doi: 10.1002/jcc.22918. Epub 2012 Jan 25. J Comput Chem. 2012. PMID: 22278903

7

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Balasubramani SG, Chen GP, Coriani S, Diedenhofen M, Frank MS, Franzke YJ, Furche F, Grotjahn R, Harding ME, Hättig C, Hellweg A, Helmich-Paris B, Holzer C, Huniar U, Kaupp M, Marefat Khah A, Karbalaei Khani S, Müller T, Mack F, Nguyen BD, Parker SM, Perlt E, Rappoport D, Reiter K, Roy S, Rückert M, Schmitz G, Sierka M, Tapavicza E, Tew DP, van Wüllen C, Voora VK, Weigend F, Wodyński A, Yu JM. Balasubramani SG, et al. Among authors: huniar u. J Chem Phys. 2020 May 14;152(18):184107. doi: 10.1063/5.0004635. J Chem Phys. 2020. PMID: 32414256 Free PMC article.

8

r²SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.

Ehlert S, Huniar U, Ning J, Furness JW, Sun J, Kaplan AD, Perdew JP, Brandenburg JG. Ehlert S, et al. Among authors: huniar u. J Chem Phys. 2021 Feb 14;154(6):061101. doi: 10.1063/5.0041008. J Chem Phys. 2021. PMID: 33588552

9

Density functional theory calculations and exploration of a possible mechanism of N2 reduction by nitrogenase.

Huniar U, Ahlrichs R, Coucouvanis D. Huniar U, et al. J Am Chem Soc. 2004 Mar 3;126(8):2588-601. doi: 10.1021/ja030541z. J Am Chem Soc. 2004. PMID: 14982469

10

Sodium Tetra-tert-butylcyclopentaphosphanide: Synthesis, Structure, and Unexpected Formation of a Nickel(0) Tri-tert-butylcyclopentaphosphene Complex.

Schisler A, Lönnecke P, Huniar U, Ahlrichs R, Hey-Hawkins E. Schisler A, et al. Among authors: huniar u. Angew Chem Int Ed Engl. 2001 Nov 19;40(22):4217-4219. doi: 10.1002/1521-3773(20011119)40:22<4217::AID-ANIE4217>3.0.CO;2-U. Angew Chem Int Ed Engl. 2001. PMID: 29712097

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

11 results

Search Page