Theoretical and Computational Chemistry

Publications

F. Mohn, J. Repp, L. Gross, G. Meyer, M. S. Dyer, M. Persson (2010) Reversible bond formation in an atom-molecule complex as a molecular switch. Physical Review Letters vol 105  pp 266102. DOI: 10.1103/PhysRevLett.105.266102

Gross L, Moll N, Mohn F, Meyer G, Hanke F and Persson M (2011) High-resolution molecular orbital imaging using a p-wave STM tip. Physical Review Letters vol 107  pp 086101. DOI: 10.1103/PhysRevLett.107.086101

Bultinck P, Cooper DL and Van Neck D (2009) Comparison of the Hirshfeld-I and Iterated Stockholder Atom Schemes. Physical Chemistry Chemical Physics vol 11  pp 3424-3429. DOI: 10.1039/B821734C

Van Aggelen H, Verstichel B, Ayers PW, Bultinck P, Cooper DL and Van Neck D (2010) Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series. Journal of Chemical Physics vol 132  pp 114112 10 pages. DOI: 10.1063/1.3354910

A.Y. Ganin, Y. Takabayashi, P. Jeglič, D. Arčon, A. Potočnik, P. J. Baker, Y. Ohishi, M.T. McDonald, M.D. Tzirakis, A. McLennan, G.R. Darling, M. Takata, M.J. Rosseinsky, K. Prassides (2010) Polymorphism control of superconductivity and magnetism in Cs3C60 close to the Mott transition. Nature vol 466  pp 221-225. DOI: 10.1038/nature09120

Dyer MS, Darling GR, Claridge JB and Rosseinsky MJ (2012) Chemical Bonding and Atomic Structure in Y2O3:ZrO2-SrTiO3Layered Heterostructures. Angewandte Chemie International Edition vol 51 issue 14 pp 3418-3422. DOI: 10.1002/anie.201108068

Torrelles X, Cabailh G, Lindsay R, Bikondoa O, Roy J, Zegenhagen J, Teobaldi G, Hofer WA, Thornton G (2008) Geometric structure of TiO2(011)(2x1). Phys. Rev. Lett. vol 101  pp 185501. DOI: 10.1103/PhysRevLett.101.185501

Teobaldi G, Lammle K, Trevethan T, Watkins M, Schwarz A, Wiesendanger RW and  Shluger AL (2011) Chemical Resolution at Ionic Crystal Surfaces Using Dynamic Atomic Force Microscopy with Metallic Tips. Phys. Rev. Lett. vol 106  pp 216102. DOI: 10.1103/PhysRevLett.106.216102

Wang, Y, Kroeger, J, Berndt, R, Hofer, WA (2009) Structural and Electronic Properties of Ultrathin Tin-Phthalocyanine Films on Ag(111) at the Single-Molecule Level. Angewandte Chemie International Edition vol 48  pp 1261. DOI: 10.1002/anie.200803305

Harikumar, KR, Lim, TB, McNab, IR, Polanyi, JC, Zotti, L, Ayissi, S, Hofer, WA (2008) Dipole-directed assembly of lines of 1,5-dichloropentane on silicon substrates by displacement of surface charge. Nature Nanotechnology vol 3  pp 222-228. DOI: 10.1038/nnano.2008.65

S. Antonyuk, N. Rustage, CA. Petersen, JL. Arnst, DJ. Heyes, R. Sharma, N. Berry, NS. Scrutton, RR. Eady, CR. Andrew and SS. Hasnain (2011) CO poisoning is prevented by the energy costs of conformational changes in gas-binding haemproteins . Proceedings of the National Academy of Sciences vol 108 issue 38 pp 15780-15785. DOI: 10.1073/pnas.1109051108

J. Ruan, JA. Iggo, NG. Berry, and J. Xiao (2010) Hydrogen-Bonding-Promoted Oxidative Addition and Regioselective Arylation of Olefins with Aryl Chlorides. Journal of the American Chemical Society vol 132 issue 46 pp 6689-16699. DOI: 10.1021/ja1081926