Research outputs: Dr. Andreas Hermann

  1. Direct Reaction Between Copper and Nitrogen at High Pressures and Temperatures DOI
    Jack Binns, Mary-ellen Donnelly, Miriam Pena Alvarez, Mengnan Wang, Eugene Gregoryanz, Andreas Hermann, Philip Dalladay-Simpson and Ross T. Howie, The Journal of Physical Chemistry Letters (2019)
  2. Novel phases in ammonia-water mixtures under pressure
    Victor Naden robinson, Miriam Marques, Yanchao Wang, Yanming Ma and Andreas Hermann, The Journal of Chemical Physics (2018)
  3. Synthesis of Ni2H3 at high temperatures and pressures DOI
    Jack Binns, Mary-Ellen Donnelly, Mengnan Wang, Andreas Hermann, Eugene Gregoryanz, Philip Dalladay-Simpson and Ross T. Howie, Physical Review B: Condensed Matter and Materials Physics, 98, 14 , p. 140101 (2018)
  4. Ostwald's rule of stages and metastable transitions in the hydrogen–water system at high pressure DOI
    M.-E. Donnelly, P. Teeratchanan, C. L. Bull, A. Hermann and J. S. Loveday, Physical Chemistry Chemical Physics, 20, 42 , p. 26853-26858 (2018)
  5. Stability of Hydrogen Hydrates from Second-Order Møller–Plesset Perturbation Theory DOI
    Jan Kosata, Padryk Merkl, Pattanasak Teeratchanan and Andreas Hermann, The Journal of Physical Chemistry Letters, 9, p. 5624-5629 (2018)
  6. Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework DOI
    Weiguo Sun, Xinxin Xia, Cheng Lu, Xiaoyu Kuang and Andreas Hermann, Physical Chemistry Chemical Physics, 20, 36 , p. 23740-23746 (2018)
  7. Structural and electronic properties of the alkali metal incommensurate phases DOI
    Gavin Woolman, Victor Naden Robinson, Miriam Marqués, Ingo Loa, Graeme J. Ackland and Andreas Hermann, Physical Review Materials, 2, 5 (2018)
  8. Reactivity of He with ionic compounds under high pressure DOI
    Zhen Liu, Jorge Botana, Andreas Hermann, Steven Valdez, Eva Zurek, Dadong Yan, Hai-qing Lin and Mao-sheng Miao, Nature Communications, 9, 1 , p. 951 (2018)
  9. Probing the Interactions of O 2 with Small Gold Cluster Au n Q ( n = 2–10, Q = 0, −1): A Neutral Chemisorbed Complex Au5O2 Cluster Predicted DOI
    Hong Xiao Shi, Wei Guo Sun, Xiao Yu Kuang, Cheng Lu, Xin Xin Xia, Bo Le Chen and Andreas Hermann, Journal of Physical Chemistry C, 121, 44 , p. 24886-24893 (2017)
  10. Stabilization of ammonia-rich hydrate inside icy planets DOI
    Victor Naden Robinson, Yanchao Wang, Yanming Ma and Andreas Hermann, Proceedings of the National Academy of Sciences, 114, 34 , p. 9003-9008 (2017)
  11. A Chiral Gas-Hydrate Structure Common to the Carbon Dioxide-Water and Hydrogen-Water Systems DOI
    Dan Amos, Mary-Ellen Donnelly, Pattanasak Teeratchanan, Craig L. Bull, Andrzej Falenty, Werner F. Kuhs, Andreas Hermann and John Loveday, The Journal of Physical Chemistry Letters, 0, ja , p. 4295-4299 (2017)
  12. Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride DOI
    Chuanzhao Zhang, Guoliang Sun, Jingjing Wang, Cheng Lu, Yuanyuan Jin, Xiaoyu Kuang and Andreas Hermann, ACS Applied Materials & Interfaces, 9, 31 , p. 26169-26176 (2017)
  13. Elasticity of phase-Pi (Al3Si2O7(OH)3) - A hydrous aluminosilicate phase DOI
    Ye Peng, Mainak Mookherjee, Andreas Hermann, Suraj Bajgain, Songlin Liu and Bernd Wunder, Physics of the Earth and Planetary Interiors, 269, p. 91-97 (2017)
  14. Chemical Bonding at High Pressure DOI
    Andreas Hermann, : Reviews in Computational Chemistry, 30, p. 1-41 (2017)
  15. Inelastic x-ray investigation of the ferroelectric transition in SnTe DOI
    Christopher D. O'Neill, Dmitry A. Sokolov, Andreas Hermann, Alexei Bossak, Christopher Stock and Andrew D. Huxley, Physical Review B: Condensed Matter and Materials Physics, 95, 14 (2017)
  16. Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster DOI
    Wei Guo Sun, Jing Jing Wang, Cheng Lu, Xin Xin Xia, Xiao Yu Kuang and Andreas Hermann, Inorganic Chemistry, 56, 3 , p. 1241-1248 (2017)
  17. Monoclinic high-pressure polymorph of AlOOH predicted from first principles DOI
    Xin Zhong, Andreas Hermann, Yanchao Wang and Yanming Ma, Physical Review B: Condensed Matter and Materials Physics, 94, 22 (2016)
  18. High-pressure phase of brucite stable at Earth's mantle transition zone and lower mantle conditions DOI
    Andreas Hermann and Mainak Mookherjee, Proceedings of the National Academy of Sciences, 113, 49 , p. 13971-13976 (2016)
  19. Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster DOI
    Xinxin Xia, Xiaoyu Kuang, Cheng Lu, Yuanyuan Jin, Xiaodong Xing, Gabriel Merino and Andreas Hermann, The Journal of Physical Chemistry A, 120, 40 , p. 7947-7954 (2016)
  20. Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations DOI
    Yuanyuan Jin, Shengjie Lu, Andreas Hermann, Xiaoyu Kuang, Chuanzhao Zhang, Cheng Lu, Hongguang Xu and Weijun Zheng, Scientific Reports, 6, July (2016)
  21. High-pressure phase transitions in rubidium and caesium hydroxides DOI
    Andreas Hermann, Physical Chemistry Chemical Physics, 18 , p. 16527-16534 (2016)
  22. Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters DOI
    Xiaodong Xing, Andreas Hermann, Xiaoyu Kuang, Meng Ju, Cheng Lu, Yuanyuan Jin, Xinxin Xia and George Maroulis, Scientific Reports, 6 (2016)
  23. AuO: Evolving from Dis- to Comproportionation and Back Again DOI
    Andreas Hermann, Mariana Derzsi, Wojciech Grochala and Roald Hoffmann, Inorganic Chemistry, 55, 3 , p. 1278-1286 (2016)
  24. From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980 DOI
    Lukas N Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure and Peter Schwerdtfeger, Journal of Computational Chemistry, 37, 1 , p. 10-17 (2016)
  25. Pressure-induced localisation of the hydrogen-bond network in KOH-VI DOI
    Andreas Hermann, Malcolm Guthrie, Richard J. Nelmes and John S. Loveday, The Journal of Chemical Physics, 143, 24 , p. 244706 (2015)
  26. Light-Element Superconductors DOI
    Andreas Hermann, : Encyclopedia of Inorganic and Bioinorganic Chemistry, p. 1-15 (2015)
  27. Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages DOI
    Xin Xin Xia, Andreas Hermann, Xiao Yu Kuang, Yuan Yuan Jin, Cheng Lu and Xiao Dong Xing, Journal of Physical Chemistry C, 120, 1 , p. 677-684 (2015)
  28. Stable Lithium Argon compounds under high pressure DOI
    Xiaofeng Li, Andreas Hermann, Feng Peng, Jian Lv, Yanchao Wang, Hui Wang and Yanming Ma, Scientific Reports, 5 (2015)
  29. Prediction of Stable Ruthenium Silicides from First-principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties DOI
    Chuan-Zhao Zhang, Xiaoyu Kuang, Yuan-Yuan Jin, Cheng Lu, Dawei Zhou, Peifang Li, Gang Bao and Andreas Hermann, ACS Applied Materials & Interfaces, 7, 48 , p. 26776-26782 (2015)
  30. Computational phase diagrams of noble gas hydrates under pressure DOI
    Pattanasak Teeratchanan and Andreas Hermann, The Journal of Chemical Physics, 143 (2015)
  31. Exploration of stable stoichiometries, physical properties and hardness in the Rh–Si system: a first-principles study DOI
    Jing-Jing Wang, Andreas Hermann, Xiao-Yu Kuang, Yuan-Yuan Jin, Cheng Lu, Chuan-Zhao Zhang, Meng Ju, Meng-Ting Si and Toshiaki Iitaka, RSC Advances, 5, 66 , p. 53497-53503 (2015)
  32. Xenon Suboxides Stable under Pressure DOI
    Andreas Hermann and Peter Schwerdtfeger, The Journal of Physical Chemistry Letters, 5, 24 , p. 4336-4342 (2014)
  33. Lithium hydroxide, LiOH, at elevated densities DOI
    Andreas Hermann, N. W. Ashcroft and Roald Hoffmann, The Journal of Chemical Physics, 141, 2 (2014)
  34. Isotopic differentiation and sublattice melting in dense dynamic ice DOI
    Andreas Hermann, N. W. Ashcroft and Roald Hoffmann, Physical Review B: Condensed Matter and Materials Physics, 88, 21 (2013)
  35. Condensed astatine
    Andreas Hermann, Roald Hoffmann and N W Ashcroft, Physical Review Letters, 111, 11 , p. 116404 (2013)
  36. Binary compounds of boron and beryllium DOI
    Andreas Hermann, N. W. Ashcroft and Roald Hoffmann, Chemistry - A European Journal, 19, 13 , p. 4184-4197 (2013)
  37. The close relationships between the crystal structures of MO and MSO4 compounds (M= Group 10, 11 or 12 metal), and predicted structures for AuO and PtSO4 DOI
    Mariana Derzsi, Andreas Hermann, Roald Hoffmann and Wojciech Grochala, European Journal of Inorganic Chemistry, 2013, 29 , p. 5094-5102 (2013)
  38. From Wade-Mingos to Zintl-Klemm at 100GPa DOI
    Andreas Hermann, Alexandra McSorley, N. W. Ashcroft and Roald Hoffmann, Journal of the American Chemical Society, 134, 45 , p. 18606-18618 (2012)
  39. LiB and its boron-deficient variants under pressure DOI
    Andreas Hermann, Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft and Roald Hoffmann, Physical Review B: Condensed Matter and Materials Physics, 86, 14 (2012)
  40. Making sense of boron-rich binary Be-B phases. DOI
    Andreas Hermann, N. W. Ashcroft and Roald Hoffmann, Inorganic Chemistry, 51, 16 , p. 9066-9075 (2012)
  41. LiBeB: A predicted phase with structural and electronic peculiarities DOI
    Andreas Hermann, B. L. Ivanov, N. W. Ashcroft and Roald Hoffmann, Physical Review B: Condensed Matter and Materials Physics, 86, 1 , p. 014104 (2012)
  42. Short range order at the amorphous TiO(2)-water interface probed by silicic acid adsorption and interfacial oligomerization: an ATR-IR and 29Si MAS-NMR study. DOI
    Peter J. Swedlund, Yantao Song, Zoran D. Zujovic, Michél K. Nieuwoudt, Andreas Hermann and Grant J. McIntosh, Journal of Colloid and Interface Science, 368, 1 , p. 447-455 (2012)
  43. High pressure ices DOI
    Andreas Hermann, N. W. Ashcroft and Roald Hoffmann, Proceedings of the National Academy of Sciences, 109, 3 , p. 745-750 (2012)
  44. Blueshifting the Onset of Optical UV Absorption for Water under Pressure DOI
    Andreas Hermann and Peter Schwerdtfeger, Physical Review Letters, 106, 18 , p. 187403 (2011)
  45. Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon DOI
    Peter Schwerdtfeger, Behnam Assadollahzadeh and Andreas Hermann, Physical Review B: Condensed Matter and Materials Physics, 82, 20 , p. 205111 (2010)
  46. Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114 DOI
    Andreas Hermann, Juergen Furthmueller, Heinz W. Gaeggeler and Peter Schwerdtfeger, Physical Review B: Condensed Matter and Materials Physics, 82, 15 (2010)
  47. Nucleation of antiferromagnetically coupled chromium dihalides: from small clusters to the solid state. DOI
    Brian Vest, Andreas Hermann, Peter D W Boyd and Peter Schwerdtfeger, Inorganic Chemistry, 49, 7 , p. 3169-3182 (2010)
  48. Complete basis set limit second-order Mø ller-Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon. DOI
    Andreas Hermann and Peter Schwerdtfeger, The Journal of Chemical Physics, 131, 24 , p. 244508 (2009)
  49. The unusual solid-state structure of mercury oxide: relativistic density functional calculations for the group 12 oxides ZnO, CdO, and HgO. DOI
    Susan Biering, Andreas Hermann, Jürgen Furthmüller and P Schwerdtfeger, The Journal of Physical Chemistry A, 113, 45 , p. 12427-12432 (2009)
  50. Alpha-CrCl2 under pressure: prediction of a metallic phase transition. DOI
    Andreas Hermann and Peter Schwerdtfeger, The Journal of Physical Chemistry A, 113, 43 , p. 12022-12027 (2009)
  51. Equation of state for solid neon from quantum theory
    P. Schwerdtfeger and Andreas Hermann, Physical Review B: Condensed Matter and Materials Physics, 80, p. 064106 (2009)
  52. Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy DOI
    Andreas Hermann and Peter Schwerdtfeger, Physical Review Letters, 101, 18 (2008)
  53. LiNbO3 ground- and excited-state properties from first-principles calculations
    W G Schmidt, M Albrecht, S Wippermann, S Blankenburg, E Rauls, F Fuchs, C Rödl, J Furthmüller and A Hermann, Physical Review B: Condensed Matter and Materials Physics, 77, p. 35106 (2008)
  54. Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects DOI
    A Hermann, W G Schmidt and P Schwerdtfeger, Physical Review Letters, 100, p. 207403 (2008)
  55. The Elusive Structure of CrCl2 - A Combined Computational and Gas-Phase Electron-Diffraction Study
    B Vest, Z Varga, M Hargittai, A Hermann and P Schwerdtfeger, Chemistry - A European Journal (2008)
  56. Theoretical study of the localization of excess electrons at the surface of ice
    A Hermann, P Schwerdtfeger and W G Schmidt, Journal of Physics: Condensed Matter, 20, p. 225003 (2008)
  57. Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems
    A Hermann, Robert P Krawczyk, M Lein, P Schwerdtfeger, I P Hamilton and J J P Stewart, Physical Review A, 76, p. 13202 (2007)
  58. The Search for the Species with the Highest Coordination Number
    A Hermann, M Lein and P Schwerdtfeger, Angewandte Chemie International Edition, 46, p. 2444 (2007)
  59. Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations DOI
    C. Thierfelder, A. Hermann, P. Schwerdtfeger and W. G. Schmidt, Physical Review B: Condensed Matter and Materials Physics, 74, 4 (2006)
  60. Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions DOI
    S Biering, A Hermann and WG Schmidt, Physical Review B: Condensed Matter and Materials Physics, 73, 23 (2006)
  61. Si(001) surface optical anisotropies induced by $-conjugated overlayers and oxidation DOI
    W G Schmidt, A Hermann, F Fuchs and F Bechstedt, Current applied physics, 6, p. 525 (2006)
  62. Density functional study of alpha-CrCl2: Structural, electronic, and magnetic properties DOI
    A Hermann, B Vest and P Schwerdtfeger, Physical Review B: Condensed Matter and Materials Physics, p. 224402 (2006)
  63. Large-scale Simulations for understanding surface optical spectra
    WG Schmidt, A Hermann, F Fuchs and N Preuss, p. 73-84 (2006)
  64. Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction DOI
    W G Schmidt, K Seino, M Preuss, A Hermann, F Ortmann and F Bechstedt, Applied Physics A: Materials Science & Processing, 85, p. 387 (2006)
  65. Optical response of pi-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study DOI
    A Hermann, WG Schmidt and F Bechstedt, Physical Review B: Condensed Matter and Materials Physics, 71, 15 (2005)
  66. Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response
    A Hermann, W G Schmidt and F Bechstedt, Journal of Physical Chemistry B, 109, p. 7928-7933 (2005)
  67. Oxidation and organic molecule induced changes of the Si surface optical anisotropy: ab initio predictions
    W G Schmidt, F Fuchs, A Hermann, K Seino, F Bechstedt, R Passmann, M Wahl, M Gensch, K Hinrichs, N Esser et al., Journal of Physics: Condensed Matter, 16 (2004)