Nicole Holzmann 
Centre National de la Recherche Scientifique Postdoc

Phone :     +33-(0)3-83-68-43-96
Fax :         +33-(0)3-83-68-40-97
E-mail :

Biographical sketch

Nicole Holzmann was born 1982 in Frankfurt am Main, Germany. After two years of studying chemistry at the Technische Universität Darmstadt, she moved to the University of Bristol, UK in 2004 where she carried out a computational research project on the mechanism of Heck reactions in the group of Prof. Jeremy N. Harvey. In 2008 she received her diploma at the Philipps-Universität Marburg, Germany following her diploma project of MD simulations of the Serine protease Trypsin in the group of Prof. Dr. Klebe at the Pharmaceutical Department. She then joined the Theoretical Chemistry group of Prof. Dr. Gernot Frenking where she was working on bonding analyses of donor-acceptor complexes mainly using Energy Decomposition Analysis (EDA-NOCV) and Natural Bond Orbital (NBO) methods. In 2013, she defended her dissertation on the “Bonding Situation in NHC and Phosphine Complexes [(L)m(EmHn)] (m = 1, 2; n = 0 - 4) of Group 13 - 15 and their Applicability as Soluble Hydrogen Storage Systems.” Nicole is currently a postdoctoral fellow in the group of Christophe Chipot and François Dehez in Nancy and working on MD simulations of the membrane proteins AAC (ADP/ATP Carrier) and Complex I, a protein involved in the mitochondrial respiratory chain.

Research areas
Membrane Simulations, Bonding Analysis, EDA-NOCV.

Selected publications
  1. Holzmann, N.; Stasch, A.; Jones, C.; Frenking G. Comparative Study of Phosphine and N-Heterocyclic Carbene Stabilized Group 13 Adducts [L(EH3)] and [L2(E2Hn)]. Chem. Eur. J., 2013, 19, 6467-6479.
  2. Holzmann, N.; Dange, D.; Jones, C.; Frenking, G. Dinitrogen as Double Lewis Acid: Structure and Bonding of Triphenlyphosphinazine N2(PPh3)2. Angew. Chem. Int. Ed., 2013, 52, 3004-3008.
  3. Frenking, G.; Holzmann, N. A Boron-Boron Triple Bond. Science, 2012, 336, 1394-1395.
  4. Holzmann, N.; Stasch, A.; Jones, C.; Frenking, G. Structures and Stabilities of Group 13 Adducts [(NHC)(EH3)] and [(NHC)2(E2Hn)] (E = B to In; X = H, Cl; n = 4, 2, 0; NHC = N-Heterocyclic Carbene) and the Search for Hydrogen Storage Systems: A Theoretical Study. Chem. Eur. J,. 2011, 17, 13517-13525.
  5. Bonyhady, S. J.; Collis, D.; Frenking, G.; Holzmann, N.; Jones, C.; Stasch, A. Synthesis of a Stable Adduct of Dialane(4) (Al2H4) via Hydrogenation of a Magneisum(I) Dimer. Nature Chem., 2010, 2, 865-869.

Recent publications

Water-Controlled Switching in Rotaxanes
Shuangli Du; Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
The Journal of Physical Chemistry C (2018) 122 (16): 9229-9234

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang; Hugo Gattuso; Elise Dumont; Wensheng Cai; Antonio Monari; Christophe Chipot; Francois Dehez;
Molecules (2018) 23 (2): 129-
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations
Haohao Fu; James C. Gumbart; Haochuan Chen; Xueguang Shao; Wensheng Cai; Christophe Chipot;
Journal of Chemical Information and Modeling (2018) 58 (3): 556-560


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on November 2016
- An update of ParseFEP is available in the latest version of VMD.
- 新的分子动力学讲义 (Dissemination).


Laboratoire International Associé
Unité mixte de recherche n°7565
Université de Lorraine, B.P. 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
Phone: +33.(0)
Fax: +33.(0)
How to reach us