Invited Contributions

  1. Hermann A (2015) Light-Element Superconductors, in Encyclopedia of Inorganic and Bioinorganic Chemistry (John Wiley & Sons, Ltd, Chichester, UK), pp 1–15.
  2. Hermann A (2017) Chemical Bonding at High Pressure, in Reviews in Computational Chemistry, eds Parrill AL, Lipkowitz KB (John Wiley & Sons Inc., Hoboken, NJ), pp 1–41.
  3. Hermann A, Kurzydłowski D (2019) First-Principles Prediction of Structures and Properties in Crystals, editorial in Special Issue “First-Principles Prediction of Structures and Properties in Crystals”. Crystals 9:463.
  4. Conway LJ, Pickard CJ, Hermann A (2023) First principles crystal structure prediction, in Comprehensive Inorganic Chemistry III, eds Fredrickson DC, Reedijk J, Poeppelheimer KR (Elsevier), pp 393–420.

Peer-reviewed Publications

  1. Jin S, Kuang XY, Dou XL, Hermann A, Lu C (2024) Sodalite-like carbon based superconductors with Tc about 77 K at ambient pressure. J. Mater. Chem. C 12:1516.
  2. Konar S, Zieniute G, Lascelles E, Wild B, Hermann A, Wang Y, Quinn RJ, Bos JG, Fitch A (2024) Revisiting Solid–Solid Phase Transitions in Sodium and Potassium Tetrafluoroborate for Thermal Energy Storage. Chem. Mater. 36:1238.
  3. Marqueño T, Kuzovnikov MA, Osmond I, Dalladay-Simpson P, Hermann A, Howie RT, Peña-Alvarez M (2024) High pressure study of sodium trihydride. Front. Chem. 11:1306495.
  4. Koller TJ, Jin S, Krol V, Ambach SJ, Ranieri U, Khandarkhaeva S, Spender J, McWilliams RS, Trybel F, Giordano N, Poreba T, Mezouar M, Kuang X, Lu C, Dubrovinsky L, Dubrovinskaia N, Hermann A, Schnick W, Laniel D (2024) Simple Molecules under High‐Pressure and High‐Temperature Conditions: Synthesis and Characterization of α‐ and β‐C(NH)2 with Fully sp3‐Hybridized Carbon. Angew. Chemie Int. Ed. 63:e202318214.
  5. Shao S, Lv J, Liu H, Lu W, Liu P, Hermann A, Wang Y, Chen C, Ma Y (2023) FeSiO4H2 stabilized at subducting slab conditions: A geologically viable water carrier into the Earth’s lower mantle. Phys. Rev. B 108:214107.
  6. Moulding O, Conway LJ, Osmond I, Cross S, Hermann A, Buhot J, Friedemann S (2023) Mutual stabilization of charge-density-wave and monoclinic distortion in sulfur at high pressures. Phys. Rev. Res. 5:043188.
  7. Wang M, Kuzovnikov MA, Binns J, Li X, Peña-Alvarez M, Hermann A, Gregoryanz E, Howie RT (2023) Synthesis and characterization of XeAr2 under high pressure. J. Chem. Phys. 159:134508.
  8. Frost M, Hermann A, Glenzer SH, Ackland GJ (2023) Isotopic Raman broadening due to Anderson localization of harmonic phonons in partially deuterated ice VII and VIII. Phys. Rev. Res. 5:043166.
  9. Sun W, Chen B, Li X, Peng F, Hermann A, Lu C (2023) Ternary Na-P-H superconductor under high pressure. Phys. Rev. B 107:214511.
  10. Wang Y, Wang J, Hermann A, Pan S, Shi J, Wang H-T, Xing D, Sun J (2022) Temperature-induced electride transition in dense lithium. Phys. Rev. B 105:214101.
  11. Ranieri U, Conway LJ, Donnelly M-E, Hu H, Wang M, Dalladay-Simpson P, Peña-Alvarez M, Gregoryanz E, Hermann A, Howie RT (2022) Formation and Stability of Dense Methane-Hydrogen Compounds. Phys. Rev. Lett. 128:215702. (Selected as “Editors’ Suggestion”, and featured in APS Physics).
  12. Peng Y, Mookherjee M, Hermann A, Manthilake G, Mainprice D (2022) Anomalous elasticity of talc at high pressures: Implications for subduction systems. Geosci. Front. 13:101381.
  13. Liu S, Gao PY, Hermann A, Yang GC, Lv J, Ma Y, Mao HK, Wang Y (2022) Stabilization of S3O4 at high pressure: implications for the sulfur-excess paradox. Sci. Bull. 67:971.
  14. Massani B, Pruteanu CG, Conway LJ, Naden Robinson V, Hermann A, Loveday JS (2022) Ammonia Mono Hydrate IV: an attempted structure solution. Crystals 12:135.
  15. Dou XL, Kuang XY, Sun WG, Jiang G, Lu C, Hermann A (2021) Ternary Mg-Nb-H polyhydrides under high pressure. Phys. Rev. B 104:224510.
  16. O’Neill CD, Schmehr JL, Keen HDJ, Pritchard Cairns L, Sokolov DA, Hermann A, Wermeille D, Manuel P, Krüger F, Huxley AD (2021) Non-Fermi liquid behavior below the Néel temperature in the frustrated heavy fermion magnet UAu2. Proc. Natl. Acad. Sci. 118:e2102687118.
  17. Binns J, Hermann A, Peña-Alvarez M, Donnelly M-E, Wang M, Kawaguchi SI, Gregoryanz E, Howie RT, Dalladay-Simpson P (2021) Superionicity, disorder, and bandgap closure in dense hydrogen chloride. Sci. Adv. 7:abi9507.
  18. Ackland GJ, Zong H, Naden Robinson V, Scandolo S, Hermann A (2021) Two-state model for critical points and the negative slope of the melting curve. Phys. Rev. B 104:054120.
  19. Keen HDJ, Julian SR, Hermann A (2021) Ab initio study of pressure-induced structural and electronic phase transitions in Ca2RuO4. Phys. Rev. B 104:085143.
  20. Li X, Lowe A, Conway LJ, Miao M, Hermann A (2021) First principles study of dense and metallic nitric sulfur hydrides. Commun. Chem. 4:83.
  21. Zong H, Naden Robinson V, Hermann A, Zhao L, Scandolo S, Ding X, Ackland GJ (2021) Free electron to electride transition in dense liquid potassium. Nat. Phys. 17:955.
  22. Conway LJ, Brown K, Loveday JS, Hermann A (2021) Ammonium fluoride’s analogy to ice: Possibilities and limitations. J. Chem. Phys. 154:204501.
  23. Conway LJ, Pickard CJ, Hermann A (2021) Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices. Proc. Natl. Acad. Sci. 118:e2026360118.
  24. Chen B, Conway LJ, Sun W, Kuang X, Lu C, Hermann A (2021) Phase stability and superconductivity of lead hydrides at high pressure. Phys. Rev. B 103:035131.
  25. Wang Y, Wang J, Hermann A, Liu C, Gao H, Tosatti E, Wang H-T, Xing D, Sun J (2021) Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal. Phys. Rev. X 11(1):011006.
  26. Xu W, Naden Robinson V, Zhang X, Zhang H-C, Donnelly M-E, Dalladay-Simpson P, Hermann A, Liu X-D, Gregoryanz E (2021) Ionic Phases of Ammonia-Rich Hydrate at High Densities. Phys. Rev. Lett. 126(1):015702.
  27. Gao H, Liu C, Hermann A, Needs RJ, Pickard CJ, Wang H-T, Xing D, Sun J (2020) Coexistence of plastic and partially diffusive phases in a helium-methane compound. Natl. Sci. Rev. 7(10):1540–1547.
  28. Sun W, Kuang X, Keen HDJ, Lu C, Hermann A (2020) Second group of high-pressure high-temperature lanthanide polyhydride superconductors. Phys. Rev. B 102(14):144524.
  29. Peng F, Ma Y, Hermann A, Miao M (2020) Recoverable high-energy compounds by reacting methane and nitrogen under high pressure. Phys. Rev. Mater. 4(10):103610.
  30. O’Neill CD, Clark OJ, Keen HDJ, Mazzola F, Markovic I, Sokolov DA, Malekos A, King PDC, Hermann A, Huxley AD (2020) Changes of Fermi surface topology due to the rhombohedral distortion in SnTe. Phys. Rev. B 102(15):155132. (Selected as “Editors’ Suggestion“).
  31. Peña-Alvarez M, Li B, Kelsall LC, Binns J, Dalladay-Simpson P, Hermann A, Howie RT, Gregoryanz E (2020) Synthesis of Superconducting Cobalt Trihydride. J. Phys. Chem. Lett. 11(15):6420–6425.
  32. Liu C, Gao H, Hermann A, Wang Y, Miao MS, Pickard CJ, Needs RJ, Wang H-T, Xing D, Sun J (2020) Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature. Phys. Rev. X 10(2):021007. (Accompanied by APS Physics synopsis).
  33. Sun W, Kuang XY, Liang H, Xia XX, Zhang ZG, Lu C, Hermann A (2020) Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations. Phys. Chem. Chem. Phys. 22(111):5018–5023.
  34. Naden Robinson V, Hermann A (2020) Plastic and superionic phases in ammonia-water mixtures at high pressures and temperatures. J. Phys. Condens. Matter. 32:184004. (Selected as journal issue front cover).
  35. Peña-Alvarez M, Binns J, Hermann A, Kelsall LC, Dalladay-Simpson P, Gregoryanz E, Howie RT (2019) Praseodymium polyhydrides synthesized at high temperatures and pressures. Phys. Rev. B 100(18):184109.
  36. Hermann A (2019) Geoscience material structures prediction via CALYPSO methodology. Chinese Phys. B 28(10):106107.
  37. Massani B, Conway LJ, Hermann A, Loveday, J (2019) On a new nitrogen sX hydrate from ice XVII. J. Chem. Phys. 151:104305.
  38. Conway LJ, Hermann A (2019) High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond. Geosciences 9:227.
  39. Song X, Yin K, Wang Y, Hermann A, Liu H, Lv J, Li Q, Chen CF, Ma Y (2019) Exotic Hydrogen Bonding in Compressed Ammonia Hydrides. J. Phys. Chem. Lett. 10:2761–2766.
  40. Naden Robinson V, Zong H, Ackland GJ, Woolman G, Hermann A (2019) On the chain-melted phase of matter. Proc. Natl. Acad. Sci. 116(21):10297. (Accompanied by a commentary).
  41. Gorman MG, Coleman AL, Briggs R, McWilliams RS, Hermann A, McGonegle D, Bolme CA, Gleason AE, Galtier E, Lee HJ, Granados E, McBride EE, Rothman S, Fratanduono DE, Smith RF, Collins GW, Eggert JH, Wark JS, McMahon MI (2019) Recovery of metastable dense Bi synthesized by shock compression. Appl. Phys. Lett. 114:120601. (Selected as “Editor’s Pick”).
  42. Binns J, Donnelly M-E, Peña-Alvarez M, Wang M, Gregoryanz E, Hermann A, Dalladay-Simpson P, Howie RT (2019) Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures. J. Phys. Chem. Lett. 10:1109–1114.
  43. Naden Robinson V, Marqués M, Wang Y, Ma Y, Hermann A (2018) Novel phases in ammonia-water mixtures under pressure. J. Chem. Phys. 149:234501.
  44. Donnelly M-E, Teeratchanan P, Bull CL, Hermann A, Loveday JS (2018) Ostwald’s rule of stages and metastable transitions in the hydrogen–water system at high pressure. Phys. Chem. Chem. Phys. 20:26853–26858. (Selected as “PCCP 2018 HOT Article”).
  45. Sun W, Xia X, Lu C, Kuang XY, Hermann A (2018) Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework. Phys. Chem. Chem. Phys. 20:23740–23746.
  46. Binns J, Donnelly M-E, Wang M, Hermann A, Gregoryanz E, Dalladay-Simpson P, Howie R (2018) Synthesis of Ni2H3 at high temperatures and pressures. Phys. Rev. B. 98:140101.
  47. Košata J, Merkl P, Teeratchanan P, Hermann A (2018) Stability of Hydrogen Hydrates from Second-Order Møller–Plesset Perturbation Theory. J. Phys. Chem. Lett. 9:5624–5629.
  48. Woolman G, Naden Robinson V, Marqués M, Loa I, Ackland GJ, Hermann A (2018) Structural and electronic properties of the alkali metal incommensurate phases. Phys. Rev. Mater. 2:53604. (Selected as “Editors’ Suggestion”).
  49. Liu Z, Botana J, Hermann A, Valdez S, Zurek E, Yan D, Lin HQ, Miao MS (2018) Reactivity of He with ionic compounds under high pressure. Nat. Commun. 9:951.
  50. Shi HX, Sun WG, Kuang XY, Lu C, Xia XX, Chen BL, Hermann A. (2017) Probing the Interactions of O2 with Small Gold Cluster AunQ (n = 2–10, Q = 0, −1): A Neutral Chemisorbed Complex Au5O2 Cluster Predicted. J. Phys. Chem. C 121:24886–24893.
  51. Amos DM, Donnelly M-E, Teeratchanan P, Bull CL, Falenty A, Kuhs WF, Hermann A, Loveday JS (2017) A Chiral Gas–Hydrate Structure Common to the Carbon Dioxide–Water and Hydrogen–Water Systems. J. Phys. Chem. Lett. 8:4295–4299. (Selected as “ACS Editors’ Choice”).
  52. Zhang C, Sun G, Wang J, Lu C, Jin YY, Kuang XY, Hermann A (2017) Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride. ACS Appl. Mater. Interfaces 9:26169–26176.
  53. Naden Robinson V, Wang Y, Ma Y, Hermann A (2017) Stabilization of ammonia-rich hydrate inside icy planets. Proc. Natl. Acad. Sci. 114:9003–9008.
  54. Peng Y, Mookherjee M, Hermann A, Bajgain S, Liu S, Wunder B (2017) Elasticity of phase-Pi (Al3Si2O7(OH)3) – A hydrous aluminosilicate phase. Phys. Earth Planet. Inter. 269:91–97.
  55. O’Neill CD, Sokolov DA, Hermann A, Bossak A, Stock C, Huxley AD (2017) Inelastic x-ray investigation of the ferroelectric transition in SnTe. Phys. Rev. B 95:144101.
  56. Sun WG, Wang JJ, Lu C, Xia XX, Kuang XY, Hermann A (2017) Evolution of the structural and electronic properties of medium-sized sodium clusters: a honeycomb-like Na20 cluster. Inorg. Chem. 56:1241–1248.
  57. Zhong X, Hermann A, Wang Y, Ma Y (2016) Monoclinic high-pressure polymorph of AlOOH predicted from first principles. Phys. Rev. B 94:224110.
  58. Hermann A, Mookherjee M (2016) High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions. Proc. Natl. Acad. Sci. 113:13971-13976.
  59. Xia XX, Kuang XY, Lu C, Jin YY, Xing XD, Merino G, Hermann A (2016) Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster. J. Phys. Chem. A 120:7947–7954.
  60. Jin YY, Lu S, Hermann A, Kuang XY, Zhang C, Lu C, Xu H, Zheng W (2016) Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations. Sci. Rep. 6:30116.
  61. Hermann A (2016) High-pressure phase transitions in rubidium and caesium hydroxides. Phys. Chem. Chem. Phys. 18:16527–16534.
  62. Hermann A, Derzsi M, Grochala W, Hoffmann R (2016) AuO: Evolving from Dis- to Comproportionation and Back Again. Inorg. Chem. 55:1278–1286.
  63. Xing X, Hermann A, Kuang XY, Ju M, Lu C, Jin YY, Xia XX, Maroulis G (2016) Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters. Sci. Rep. 6:19656.
  64. Wirz LN, Tonner R, Hermann A, Sure R, Schwerdtfeger P (2016) 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. J. Comput. Chem. 37:10–17.
  65. Xia XX, Hermann A, Kuang XY, Jin YY, Lu C, Xing XD (2016) Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages. J. Phys. Chem. C 120:677–684.
  66. Hermann A, Guthrie M, Nelmes RJ, Loveday JS (2015) Pressure-induced localisation of the hydrogen-bond network in KOH-VI. J. Chem. Phys. 143:244706. (Selected as “2015 JCP Editors’ Choice”)
  67. Li X, Hermann A, Peng F, Lv J, Wang Y, Wang H, Ma Y (2015) Stable Lithium Argon compounds under high pressure. Sci. Rep. 5:16675.
  68. Zhang CZ, Kuang XY, Jin YY, Lu C, Zhou D, Li P, Bao G, Hermann A (2015) Prediction of stable ruthenium silicides from first-principles calculations: stoichiometries, crystal structures, and physical properties. ACS Appl. Mater. Interfaces 7:26776.
  69. Teeratchanan P, Hermann A (2015) Computational phase diagrams of noble gas hydrates under pressure. J. Chem. Phys. 143:154507.
  70. Wang JJ, Hermann A, Kuang XY, Jin YY, Lu C, Zhang CZ, Ju M, Si MT, Iitaka T (2015) Exploration of stable stoichiometries, physical properties and hardness in the Rh-Si system: a first-principles study. RSC Adv. 5:53497–53503.
  71. Hermann A, Schwerdtfeger P (2014) Xenon Suboxides Stable under Pressure. J. Phys. Chem. Lett. 5:4336–4342.
  72. Hermann A, Ashcroft NW, Hoffmann R (2014) Lithium hydroxide, LiOH, at elevated densities. J. Chem. Phys. 141:024505.
  73. Hermann A, Ashcroft NW, Hoffmann R (2013) Isotopic differentiation and sublattice melting in dense dynamic ice. Phys. Rev. B 88:214113.
  74. Derzsi M, Hermann A, Hoffmann R, Grochala W (2013) The Close Relationships between the Crystal Structures of MO and MSO4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4. Eur. J. Inorg. Chem.:5094–5102.
  75. Hermann A, Hoffmann R, Ashcroft NW (2013) Condensed Astatine: Monatomic and metallic. Phys. Rev. Lett. 111:116404.
  76. Hermann A, Ashcroft NW, Hoffmann R (2013) Binary compounds of boron and beryllium: a rich structural arena with space for predictions. Chem.-Eur. J. 19:4184–97.
  77. Hermann A, Ashcroft NW, Hoffmann R (2012) Making sense of boron-rich binary Be-B phases. Inorg. Chem. 51:9066–75.
  78. Hermann A, Ivanov BL, Ashcroft NW, Hoffmann R (2012) LiBeB: A predicted phase with structural and electronic peculiarities. Phys. Rev. B 86:014104.
  79. Hermann A, McSorley A, Ashcroft NW, Hoffmann R (2012) From Wade-Mingos to Zintl-Klemm at 100GPa: Binary compounds of Boron and Lithium. J. Am. Chem. Soc. 134:18606.
  80. Hermann A, Suarez-Alcubilla A, Gurtubay IG, Yang L-M, Bergara A, Ashcroft NW, Hoffmann R (2012) LiB and its boron-deficient variants under pressure. Phys. Rev. B 86:144110.
  81. Swedlund PJ, Song Y, Zujovic ZD, Nieuwoudt MK, Hermann A, McIntosh GJ (2012) Short range order at the amorphous TiO2-water interface probed by silicic acid adsorption and interfacial oligomerization: an ATR-IR and 29Si MAS-NMR study. J. Coll. Int. Sci. 368:447–55.
  82. Hermann A, Ashcroft NW, Hoffmann R (2012) High pressure ices. Proc. Natl. Acad. Sci. 109:745–750.
  83. Hermann A, Schwerdtfeger P (2011) Blueshifting the Onset of Optical UV Absorption for Water under Pressure. Phys. Rev. Lett. 106:187403.
  84. Vest B, Hermann A, Boyd PDW, Schwerdtfeger P (2010) Nucleation of antiferromagnetically coupled chromium dihalides: from small clusters to the solid state. Inorg. Chem. 49:3169–82.
  85. Schwerdtfeger P, Assadollahzadeh B, Hermann A (2010) Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon. Phys. Rev. B 82:205111.
  86. Hermann A, Furthmüller J, Gäggeler HW, Schwerdtfeger P (2010) Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114. Phys. Rev. B 82:155116.
  87. Biering S, Hermann A, Furthmüller J, Schwerdtfeger P (2009) The unusual solid-state structure of mercury oxide: relativistic density functional calculations for the group 12 oxides ZnO, CdO, and HgO. J. Phys. Chem. A 113:12427–32.
  88. Hermann A, Schwerdtfeger P (2009) α-CrCl2 under pressure: prediction of a metallic phase transition. J. Phys. Chem. A 113:12022–7.
  89. Hermann A, Schwerdtfeger P (2009) Complete basis set limit second-order Møller-Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon. J. Chem. Phys. 131:244508.
  90. Schwerdtfeger P, Hermann A (2009) Equation of state for solid neon from quantum theory. Phys. Rev. B 80:064106.
  91. Hermann A, Schwerdtfeger P (2008) Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy. Phys. Rev. Lett. 101:183005.
  92. Hermann A, Schmidt WG, Schwerdtfeger P (2008) Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects. Phys. Rev. Lett. 100:207403.
  93. Hermann A, Schwerdtfeger P, Schmidt WG (2008) Theoretical study of the localization of excess electrons at the surface of ice. J. Phys.: Cond. Mat. 20:225003.
  94. Schmidt WG, Albrecht M, Wippermann S, Blankenburg M, Rauls E, Fuchs F, Rödl C, Furthmüller J, Hermann A (2008) LiNbO3 ground- and excited-state properties from first-principles calculations. Phys. Rev. B 77:35106.
  95. Vest B, Varga Z, Hargittai M, Hermann A, Schwerdtfeger P (2008) The Elusive Structure of CrCl2 – A Combined Computational and Gas-Phase Electron-Diffraction Study. Chem.-Eur. J. 14:5130-43.
  96. Hermann A, Krawczyk RP, Lein M, Schwerdtfeger P (2007) Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems. Phys. Rev. A 76:13202.
  97. Hermann A, Lein M, Schwerdtfeger P (2007) The Search for the Species with the Highest Coordination Number. Angew. Chem. Int. Ed. 46:2444.
  98. Schmidt WG, Hermann A, Fuchs F, Bechstedt F (2006) Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation. Curr. Appl. Phys. 6:525.
  99. Schmidt WG, Seino K, Preuss M, Hermann A, Ortmann F, Bechstedt F (2006) Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction. Appl. Phys. A 85:387.
  100. Biering S, Hermann A, Schmidt WG (2006) Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions. Phys. Rev. B 73:235429.
  101. Thierfelder C, Hermann A, Schwerdtfeger P, Schmidt WG (2006) Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Phys. Rev. B 74:45422.
  102. Hermann A, Vest B, Schwerdtfeger P (2006) Density functional study of α-CrCl2: Structural, electronic, and magnetic properties. Phys. Rev. B 74:224402.
  103. Hermann A, Schmidt WG, Bechstedt F (2005) Optical response of π-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study. Phys. Rev. B 71:153311.
  104. Hermann A, Schmidt WG, Bechstedt F (2005) Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response. J. Phys. Chem. B 109:7928–7933.
  105. Schmidt WG, Fuchs F, Hermann A, Seino K, Bechstedt F, Paßmann R, Wahl M, Gensch M, Hinrichs K, Esser N, Wang S, Lu W, Bernholc J (2004) Oxidation and organic molecule induced changes of the Si surface optical anisotropy: ab initio predictions. J. Phys.: Cond. Mat. 16:S4323–S4334.

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