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List of publications


1990-1999 2000-2009 2010-today
1990-1999

  1. J. Flad, H. Stoll, A. Nicklaß and H. Preuß: Quantum Chemical Investigations of the Latent Image Formation: III. Adsorption of Agn+, Agn, and Agn- (n ≤ 2) on a (100) Silver Bromide Surface, Z. Phys. D 15 (1990) 79

  2. P. Fuentealba, A. Savin, H. Stoll and H. Preuß: Electron Affinities of Alkaline-Earth-Metal Atoms, Phys. Rev. A 41 (1990) 1238

  3. W. Plass, A. Savin, H. Stoll, H. Preuß, R. Nesper and H.-G. von Schnering: Pseudopotential Investigations on the Molecules Cu2Si2, Cu2Sn2, Cu4Si4, and Cu4Sn4, Inorg. Chem. 29 (1990) 860

  4. D. Andrae, U. Häußermann, M. Dolg, H. Stoll and H. Preuß: Energy-Adjusted ab-initio Pseudopotentials for the Second and Third Row Transition Elements, Theor. Chim. Acta 77 (1990) 123

  5. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Semi-empirical Calculation of the Potential Curves of NaNe, Na+Ne and Na-Ne, Chem. Phys. Lett. 173 (1990) 573

  6. M. Dolg, H. Stoll and H. Preuß: Ab-initio Pseudopotential Study of the 9S- and 7S- States of GdO, Chem. Phys. Lett. 174 (1990) 208

  7. M. Kaupp, H. Stoll and H. Preuß: Pseudopotential Calculations for Methyl Compounds of Zinc and Magnesium, J. Comp. Chem. 11 (1990) 1029

  8. M. Dolg, H. Stoll and H. Preuß: Ab-initio Pseudopotential Study of Europium Monoxide EuO: 8S- Ground State and 8S- First Excited State, Chem. Phys. 148 (1990) 219

  9. M. Kaupp, P.v.R. Schleyer, H. Stoll and H. Preuß: Pseudopotential Approaches to Ca, Sr, and Ba Hydrides. Why are Some Alkaline Earth MX2 Compounds Bent?, J. Chem. Phys. 94 (1991) 1360

  10. D. Andrae, U. Häußermann, M. Dolg, H. Stoll and H. Preuß: Energy-Adjusted ab-initio Pseudopotentials for the Second and Third Row Transition Elements: Molecular Test for M2 (M = Ag, Au) and MH (M = Ru, Os), Theor. Chim. Acta 78 (1991) 247

  11. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Pseudopotential Calculations for the Potential Energy Curves and Transition Dipole Moments of the NaHg System, Chem. Phys. Lett. 178 (1991) 246

  12. M. Dolg, P. Fulde, W. Küchle, C.-S. Neumann and H. Stoll: Ground State Calculations of Di-p-Cyclooctatetraene Cerium, J. Chem. Phys. 94 (1991) 3011

  13. M.Kaupp, H. Stoll, H. Preuß, W. Kaim, T. Stahl, G. van Koten, E. Wissing, W.J.J. Smeets and A.L. Spek: Theoretical and Experimental Study of Diamagnetic and Paramagnetic Products from Thermal and Light-Induced Alkyl Transfer between Zinc or Magnesium Dialkyls and 1,4-Diaza-1,3-Butadiene Substrates, J. Am. Chem. Soc. 113 (1991) 5606

  14. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Pseudopotential SCF/CI Calculation for the Potential Energy Curves of the CaHe Pair, Chem. Phys. Lett. 182 (1991) 191

  15. M. Dolg, H. Stoll and H. Preuß: The Low-Lying Electronic States of Cerium Monoxide CeO: ab-initio Calculations using Energy-Adjusted Pseudopotentials and Spin-Orbit Operators, J. Mol. Struct. (Theochem) 231 (1991) 243

  16. M. Kaupp, P.v.R. Schleyer, H. Stoll and H. Preuß: The Question of Bending of the Alkaline Earth Dihalides MX2 (M = Be, Mg, Ca, Sr, Ba; X = F, Cl, Br, I). An ab-initio Pseudopotential Study, J. Am. Chem. Soc. 113 (1991) 6012

  17. M. Dolg, H. Stoll and H. Preuß: Pseudopotential Study of Rare Earth Dihalides and Trihalides, J. Mol. Struct. (Theochem) 235 (1991) 67

  18. M. Dolg, H. Stoll and H. Preuß: Helium Chemistry of Rare Earth Elements: Pseudopotential Study of the Cations LnHe3+, J. Mol. Struct. (Theochem) 251 (1991) 327

  19. W. Küchle, M. Dolg, H. Stoll and H. Preuß: Ab-initio Pseudopotentials for Hg through Rn: I. Parameter Sets and Atomic Calculations, Mol. Phys. 74 (1991) 1245

  20. M. Dolg, W. Küchle, H. Stoll, H. Preuß and P. Schwerdtfeger: Ab-initio Pseudopotentials for Hg to Rn: II. Molecular Calculations on the Hydrides of Hg to At and the Fluorides of Rn, Mol. Phys. 74 (1991) 1265

  21. H. Stoll: The Correlation Energy of Crystalline Silicon, Chem. Phys. Lett. 191 (1992) 548

  22. M. Dolg, H. Stoll, H.-J. Flad and H. Preuß: Ab-initio Pseudopotential Study of Yb and YbO, J. Chem. Phys. 97 (1992) 1162

  23. M. Dolg, H. Stoll and H. Preuß: Ab-initio Pseudopotential Study of YbH and YbF, Chem. Phys. 165 (1992) 21

  24. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Calculation of the Potential Energies and Transition Dipole Moments of the CdHg Pair, Chem. Phys. Lett. 197 (1992) 187

  25. M. Kaupp, P.v.R. Schleyer, M. Dolg and H. Stoll: The Equilibrium Structures of Monomeric Group 2 and Lanthanide (II) Metallocenes MCp2 (M = Ca, Sr, Ba, Sm, Eu, Yb) Studied by ab-initio Calculations, J. Am. Chem. Soc. 114 (1992) 8202

  26. P. Fulde and H. Stoll: On the Coupled-Electron-Pair Approximation Based on a Multireference State, J. Chem. Phys. 97 (1992) 4185

  27. D. Andrae, M. Dolg, H. Stoll and H. Preuß: Comment on: Spectroscopic Constants and Potential Energy Curves of OsH, by M. Benavides-Garcia and K. Balasubramanian, J. Mol. Spectrosc. 155 (1992) 430

  28. H. Stoll: Correlation Energy of Diamond, Phys. Rev. B 46 (1992) 6700

  29. H.M. Schmidt, H. Stoll, H. Preuß, G. Becker and O. Mundt: Coupled-Electron-Pair Calculations for R-C≡E Molecules (E = N, P, As or Sb), J. Mol. Struct. (Theochem) 262 (1992) 171

  30. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Calculation of the Potential Energies and Transition Dipole Moments of the KHg Pair, Chem. Phys. Lett. 199 (1992) 47

  31. M. Kaupp, P.v.R. Schleyer and H. Stoll: Model CaH2(L) and CaF2(L) Complexes (L = Ne, Ar, Kr, Xe, CO, N2): Consequences of Interactions between 'Inert-Gas' Ligands and Floppy Molecules, J. Phys. Chem. 96 (1992) 9801

  32. H. Stoll: On the Correlation Energy of Graphite, J. Chem. Phys. 97 (1992) 8449

  33. M. Dolg, H. Stoll and H. Preuß: Homonuclear Diatomic Lanthanoid Compounds: a Pseudopotential Configuration Interaction and Correlation Energy Density Functional Study, J. Mol. Struct. (Theochem) 277 (1992) 239

  34. U. Häußermann, M. Dolg, H. Stoll, H. Preuß, P. Schwerdtfeger and R.M. Pitzer: Accuracy of Energy-Adjusted Quasirelativistic ab initio Pseudopotentials: All-electron and Pseudopotential Benchmark Calculations for Hg, HgH and their Cations, Mol. Phys. 78 (1993) 1211

  35. M. Dolg, H. Stoll and H. Preuß: A Combination of Quasirelativistic Pseudopotential and Ligand Field Calculations for Lanthanoid Compounds, Theor. Chim. Acta 85 (1993) 441

  36. D. Andrae, M. Dolg, H. Stoll, H. Preuß and K. Balasubramanian: Comparison of Spectroscopic Constants of OsH from Different ab initio Calculations, J. Mol. Spectrosc. 160 (1993) 585

  37. M. Dolg, H. Stoll, H. Preuß and R.M. Pitzer: Relativistic and Correlation Effects for Element 105 (Hahnium, Ha). A Comparative Study of M and MO (M = Nb, Ta, Ha) Using Energy-Adjusted ab initio Pseudopotentials, J. Phys. Chem. 97 (1993) 5852

  38. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Calculation of the Interaction Energies for the ZnHg and ZnCd System, Chem. Phys. Lett. 212 (1993) 534

  39. J. Flad, H. Stoll, A. Nicklaß and H. Preuß: Quantenchemische Untersuchungen zur Silberclusterkeimbildung auf (100)-AgBr Oberflächen, J. Inf. Rec. Mats. 20 (1993) 417

  40. G. Igel-Mann, H. Stoll and H. Preuß: Structure and Ionization Potentials of Clusters Containing Heavy Elements: I. Homonuclear Group V Clusters up to Hexamers, Mol. Phys. 80 (1993) 325

  41. G. Igel-Mann, H. Stoll and H. Preuß: Structure and Ionization Potentials of Clusters Containing Heavy Elements: II. Homonuclear Group VI Clusters up to Hexamers, Mol. Phys. 80 (1993) 341

  42. M. Dolg, A. Nicklaß and H. Stoll: On the Dipole Moment of PbO, J. Chem. Phys. 99 (1993) 3614

  43. A. Bergner, M. Dolg, W. Küchle, H. Stoll and H. Preuß: Ab-initio Energy-Adjusted Pseudopotentials for Elements of Groups 13 - 17, Mol. Phys. 80 (1993) 1431

  44. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Use of Non-Local l-Dependent Pseudopotentials in the Calculation of the Potential Energies for the Ba-Rare Gas Systems, Chem. Phys. 177 (1993) 107

  45. J. Gräfenstein, H. Stoll and P. Fulde: Computation of the Valence Band of Diamond by Means of Local Increments, Chem. Phys. Lett. 215 (1993) 611

  46. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Adiabatic Potential Curves for the KZn and KCd Excimers, Chem. Phys. Lett. 218 (1994) 454

  47. D. Andrae, M. Dolg, H. Stoll and W.C. Ermler: Comment on ''Comparison of the Widely Used HF Pseudo-Potentials: MH+ (M= Fe, Ru, Os)'', Chem. Phys. Lett. 220 (1994) 341

  48. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Adiabatic Potential Curves for the Cd2 Dimer, Chem. Phys. Lett. 225 (1994) 233

  49. U. Steinbrenner, A. Bergner, M. Dolg and H. Stoll: On the Transferability of Energy-Adjusted Pseudopotentials: a Calibration Study for XH4 (X = C,Si,Ge,Sn,Pb), Mol. Phys. 82 (1994) 3

  50. W. Küchle, M. Dolg, H. Stoll and H. Preuß: Energy-Adjusted Pseudopotentials for the Actinides. Parameter Sets and Test Calculations for Thorium and Thorium Monoxide, J. Chem. Phys. 100 (1994) 7535

  51. M. Kaupp, M. Dolg, H. Stoll and H.G. von Schnering: Oxidation State +IV in Group 12 Chemistry. Ab-initio Study of Zinc(IV), Cadmium(IV), and Mercury(IV) Fluorides, Inorg. Chem. 33 (1994) 2122

  52. G. Igel-Mann and H. Stoll: Structure and Ionization Potentials of Clusters Containing Heavy Elements, Comput. Mater. Sci. 2 (1994) 413

  53. H. Stoll und M. Dolg: Methoden zur Behandlung relativistischer Effekte, Nachr. Chem. Tech. Lab. 43 (1995) 226

  54. P. Schwerdtfeger, Th. Fischer, M. Dolg, G. Igel-Mann, A. Nicklass, H. Stoll and A. Haaland: The Accuracy of the Pseudopotential Approximation. I. An Analysis of the Spectroscopic Constants for the Electronic Ground States of InCl and InCl3 Using Various Three Valence Electron Pseudopotentials for Indium, J. Chem. Phys. 102 (1995) 2050

  55. M. Dolg, P. Fulde, H. Stoll, H. Preuß, A. Chang and R.M. Pitzer: Formally Tetravalent Cerium and Thorium Compounds: A Configuration Interaction Study of Cerocene Ce(C8H8)2 and Thorocene Th(C8H8)2 Using Energy-Adjusted Quasirelativistic ab-initio Pseudopotentials, Chem. Phys. 195 (1995) 71

  56. G. Igel-Mann and H. Stoll: Structure and Ionization Potentials of Clusters Containing Heavy Elements. Part 3: Mixed Clusters of Alkali and Group V elements, Mol. Phys. 84 (1995) 663

  57. G. Igel-Mann, R. Schlunk and H. Stoll: Structure and Ionization Potentials of Clusters Containing Heavy Elements. Part 4: Mixed Clusters of Alkali and Group VI elements, Mol. Phys. 84 (1995) 679

  58. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Pseudopotential Calculations for the Potential Energies of LiHe and BaHe, Chem. Phys. 196 (1995) 37

  59. B. Paulus, P. Fulde and H. Stoll: Electron Correlations for Ground-State Properties of Group-IV Semiconductors, Phys. Rev. B 51 (1995) 10572

  60. A.D. Becke, A. Savin and H. Stoll: Extension of the Local-Spin-Density Exchange-Correlation Approximation to Multiplet States, Theor. Chim. Acta 91 (1995) 147

  61. A. Nicklass, M. Dolg, H. Stoll and H. Preuß: Ab-initio Energy-Adjusted Pseudopotentials for the Noble Gases Ne through Xe: Calculation of Atomic Dipole and Quadrupole Polarizabilities, J. Chem. Phys. 102 (1995) 8942

  62. K. Doll, M. Dolg, P. Fulde and H. Stoll: Correlation Effects in Ionic Crystals: The Cohesive Energy of MgO, Phys. Rev. B 52 (1995) 4842

  63. W. Plass, H. Stoll, H. Preuß and A. Savin: An ab-initio Investigation of the Molecules X2, CuX, Cu2X and CuX2 (X = Si, Ge, and Sn), J. Mol. Struct. (Theochem) 339 (1995) 67

  64. A. Nicklass and H. Stoll:On the Importance of Core Polarization in Heavy Post-d Elements: a Pseudopotential Calibration Study for X2H6 (X = Si, Ge, Sn, Pb), Mol. Phys. 86 (1995) 317

  65. M. Dolg and H. Stoll: Electronic Structure Calculations for Molecules Containing Lanthanide Atoms in: Handbook on the Physics and Chemistry of Rare Earths, K.A. Gschneidner, Jr., and L. Eyring (eds.), vol. 22, Elsevier, Amsterdam, 1996

  66. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Potential Energy Curves for the Zn2 Dimer, Chem. Phys. Lett. 255 (1996) 203

  67. T. Leininger, A. Nicklass, W. Küchle, H. Stoll, M. Dolg and A. Bergner: The Accuracy of the Pseudopotential Approximation: Non-Frozen-Core Effects for Spectroscopic Constants of Alkali Fluorides XF (X = K, Rb, Cs), Chem. Phys. Lett. 255 (1996) 274

  68. S. Greulich, W. Kaim, A.F. Stange, H. Stoll, J. Fiedler and S. Zális: Cp*Ir(dab) (dab = 1,4-Bis(2,6-dimethylphenyl)-1,4-diazabutadiene): A Coordinatively Unsaturated Six-p-Electron Metallaheteroaromatic Compound?, Inorg. Chem. 35 (1996) 3998

  69. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Pseudopotential Calculations for the Potential Energies of Ca+-He and Ca+-Ne, Chem. Phys. 207 (1996) 51

  70. H. Stoll and H.-J. Werner: The Cr2 Potential Curve: a Multireference Pair Functional Treatment, Mol. Phys. 88 (1996) 793

  71. B. Paulus, P. Fulde and H. Stoll: Cohesive Energies of Cubic III-V Semiconductors, Phys. Rev. B 54 (1996) 2556

  72. H. Stoll: Towards an Incremental Expansion of Strong Correlation Effects in Solids, Ann. Physik 5 (1996) 355

  73. T. Leininger, A. Nicklass, H. Stoll, M. Dolg and P. Schwerdtfeger: The Accuracy of the Pseudopotential Approximation. II. A Comparison of Various Core Sizes for Indium Pseudopotentials in Calculations for Spectroscopic Constants of InH, InF, and InCl, J. Chem. Phys. 105 (1996) 1052

  74. M. Mödl, M. Dolg, P. Fulde and H. Stoll: Analysis of Large-Scale Multi-Configuration Self-Consistent Field Wave Functions by Expectation Values of Local Operators, J. Chem. Phys. 105 (1996) 2353

  75. A. Shukla, M. Dolg, H. Stoll and P. Fulde: An ab-initio Embedded-Cluster Approach to Electronic Structure Calculations on Perfect Solids: a Hartree-Fock Study of Lithium Hydride, Chem. Phys. Lett. 262 (1996) 213

  76. K. Doll, M. Dolg and H. Stoll: Correlation Effects in MgO and CaO: Cohesive Energies and Lattice Constants, Phys. Rev. B 54 (1996) 13529

  77. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Calculation of Ground- and Excited-State Potential Energy Curves for the Hg2 Molecule in a Pseudopotential Approach, Chem. Phys. 214 (1997) 277

  78. M. Mödl, M. Dolg, P. Fulde and H. Stoll: Quantum Chemical ab-initio Calculations of the Magnetic Interaction in Alkalithioferrates(III), J. Chem. Phys. 106 (1997) 1836

  79. S. Kalvoda, B. Paulus, P. Fulde and H. Stoll: Influence of Electron Correlations on Ground-State Properties of III-V Semiconductors, Phys. Rev. B 55 (1997) 4027

  80. T. Leininger, H. Stoll and G.-H. Jeung: The 1 and 2 1P Twin States of KRb Revisited, J. Chem. Phys. 106 (1997) 2541

  81. B. Paulus, F.-J. Shi and H. Stoll: A Correlated ab-initio Treatment of the Zinc-Blende Wurtzite Polytypism of SiC and III-V Nitrides, J. Phys.: Condens. Matter 9 (1997) 2745

  82. K. Doll, M. Dolg, P. Fulde and H. Stoll: A Quantum-Chemical Approach to Cohesive Properties of NiO, Phys. Rev. B 55 (1997) 10282

  83. J. Gräfenstein, H. Stoll and P. Fulde: Valence Band Structure of Group IV Semiconductors by Means of Local Increments, Phys. Rev. B 55 (1997) 13588

  84. T. Leininger, A. Berning, A. Nicklass, H. Stoll, H.-J. Werner and H.-J. Flad: Spin-Orbit Interaction in Heavy Group 13 Atoms and TlAr, Chem. Phys. 217 (1997) 19

  85. B. Miehlich, H. Stoll and A. Savin: A Correlation-Energy Density Functional for Multi-Determinantal Wavefunctions, Mol. Phys. 91 (1997) 527

  86. T. Leininger, H. Stoll, H.-J. Werner and A. Savin: Combining Long-Range Configuration Interaction with Short-Range Density Functionals, Chem. Phys. Lett. 275 (1997) 151

  87. M. Albrecht, B. Paulus and H. Stoll: Correlated ab-initio Calculations for Ground-State Properties of II-VI Semiconductors, Phys. Rev. B 56 (1997) 7339

  88. K. Doll and H. Stoll: Cohesive Properties of Alkali Halides, Phys. Rev. B 56 (1997) 10121

  89. W. Küchle, M. Dolg and H. Stoll: Ab-initio Study of the Lanthanide and Actinide Contraction, J. Phys. Chem. 101 (1997) 7128

  90. K. Doll, M. Dolg, P. Fulde and H. Stoll: Correlations in Ionic Solids by Means of ab-initio Quantum Chemistry, Chem. Papers 51 (1997) 357

  91. A. Shukla, M. Dolg, P. Fulde and H. Stoll: Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock Approach: Applications to LiF and LiCl, Phys. Rev. B 57 (1998) 1471

  92. W. Kaim, A. Klein, S. Hasenzahl, H. Stoll, S. Zális and J. Fiedler: Reactions of New Organoplatinum(II) and -(IV) Complexes of the 1,4-Diaza-1,3-Butadienes with Light and Electrons. Emission vs Photochemistry and the Electronic Structures of Ground, Reduced, Oxidized and Low-Lying Charge-Transfer Excited States, Organometallics 17 (1998) 237

  93. S. Kalvoda, M. Dolg, H.-J. Flad, P. Fulde and H. Stoll: Ab-initio Approach to Cohesive Properties of GdN, Phys. Rev. B 57 (1998) 2127

  94. K. Doll and H. Stoll: Ground-State Properties of Heavy Alkali Halides, Phys. Rev. B 57 (1998) 4327

  95. M. Albrecht, A. Shukla, M. Dolg, P. Fulde and H. Stoll: A Hartree-Fock ab-initio Band-Structure Calculation Employing Wannier-type Orbitals, Chem. Phys. Lett. 285 (1998) 174

  96. M. Yu, M. Dolg, P. Fulde and H. Stoll: Charge Fluctuations and Correlation Strength in Chemical Bonds: First-Row Homonuclear Diatomic Molecules, Int. J. Quantum Chem. 67 (1998) 157

  97. A. Shukla, M. Dolg, P. Fulde and H. Stoll: Towards a Quantum-Chemical Description of Crystalline Insulators: a Wannier-Function-Based Hartree-Fock Study of Li2O and Na2O, J. Chem. Phys. 108 (1998) 8521

  98. K. Rosciszewski, K. Doll, B. Paulus, P. Fulde and H. Stoll: Ground-State Properties of Rutile: Electron-Correlation Effects, Phys. Rev. B 57 (1998) 14667

  99. K. Doll, P. Pyykkö and H. Stoll: Closed-Shell Interaction in Silver and Gold Chlorides, J. Chem. Phys. 109 (1998) 2339

  100. A.A. Bagatur'yants, A.A. Safonov, H. Stoll and H.-J. Werner: Ab initio Relativistic Pseudopotential Study of Small Silver and Gold Sulfide Clusters (M2S)n, n = 1 and 2, J. Chem. Phys. 109 (1998) 3096

  101. A. Shukla, M. Dolg and H. Stoll: A Wannier-Function-Based ab-initio Hartree-Fock Approach Extended to Polymers: Applications to the LiH Chain and trans-Polyacetylene, Phys. Rev. B 58 (1998) 4325

  102. E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß: Calculation of Ground- and Excited-State Potential Energy Curves for the Ba-Rare Gas Complexes in a Pseudopotential Approach, Theor. Chim. Acc. 100 (1998) 117

  103. A. Shukla, M. Dolg and H. Stoll: A Wannier-Function-Based ab-initio Hartree-Fock Study of Polyethylene, Chem. Phys. Lett. 294 (1998) 126

  104. P. Fulde, H. Stoll and K. Kladko: On the Ground State of Solids with Strong Electron Correlations, Chem. Phys. Lett. 299 (1999) 481

  105. A. Shukla, M. Dolg, P. Fulde and H. Stoll: Wavefunction-Based Correlated ab-initio Calculations on Crystalline Solids, Phys. Rev. B 60 (1999) 5211

  106. E. Czuchaj and H. Stoll: Calculation of Ground- and Excited-State Potential Energy Curves for the Cd-Rare Gas Complexes, Chem. Phys. 248 (1999) 1

  107. K. Rosciszewski, B. Paulus, P. Fulde and H. Stoll: Ab-initio Calculation of Ground-State Properties of Rare-Gas Crystals, Phys. Rev. B 60 (1999) 7905

  108. S. Zális, H. Stoll, E.J. Baerends and W. Kaim: The d0, d1 and d2 Configurations in Known and Unknown Tetrathiometal Compounds MS4n- (M = Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study, Inorg. Chem. 28 (1999) 6101

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2000-2009

  1. B. Metz, M. Schweizer, H. Stoll, M. Dolg and W. Liu: A Small-Core MCDHF-Adjusted Pseudopotential for Tl - Application to TlX (X = F, Cl, Br, I), Theor. Chem. Acc. 104 (2000) 22

  2. E. Czuchaj, M. Krosnicki and H. Stoll: Theoretical Study of Ground- and Excited-State Potential Energy Surfaces for the Ca+-H2 Complex, Mol. Phys. 98 (2000) 419

  3. M. Albrecht, P. Fulde and H. Stoll: An ab-initio Estimate of Correlation Effects on the Band Gap of Covalent Semiconductors: Diamond and Silicon, Chem. Phys. Lett. 319 (2000) 355

  4. S. Schmatz, P. Botschwina and H. Stoll: Coupled-Cluster Calculations for the SN2 Reaction Cl- + CH3Br -> ClCH3 + Br-, Int. J. Mass Spectrom. 201 (2000) 277

  5. P. Fulde and H. Stoll: Quantum Chemical Treatment of Strong Electron Correlations, Foundations of Physics 30 (2000) 2049

  6. P. Botschwina, B. Schulz, R. Oswald and H. Stoll: A Theoretical Investigation of the Silicon-Carbon Chain Molecule SiC8, Z. Phys. Chem. 214 (2000) 797

  7. B. Metz, H. Stoll and M. Dolg: Small-Core Multiconfiguration Dirac-Hartree-Fock-adjusted Pseudopotentials for post-d Main Group Elements: Application to PbH and PbO, J. Chem. Phys. 113 (2000) 2563

  8. P. Schwerdtfeger, J.R. Brown, J.K. Laerdahl and H. Stoll: The Accuracy of the Pseudopotential Approximation. III. A Comparison between Pseudopotential and All-Electron Methods for Au and AuH, J. Chem. Phys. 113 (2000) 7110

  9. K. Rosciszewski, B. Paulus, P. Fulde and H. Stoll: Ab-initio Coupled-Cluster Calculations for the fcc and hcp Structures of Rare-Gas Solids, Phys. Rev. B 62 (2000) 5482

  10. P. Pyykkö and H. Stoll: Relativistic Pseudopotential Calculations, 1993 - June 1999 in: R.S.C. Specialist Periodical Reports, Chemical Modelling, Applications and Theory, Vol. 1, A. Hinchliffe (ed.), Cambridge, 2000

  11. G. Hetzer, M. Schütz, H. Stoll and H.-J. Werner: Low-Order Scaling Local Correlation Methods II: Splitting the Coulomb Operator in Linear Scaling Second-Order Møller-Plesset Perturbation Theory, J. Chem. Phys. 113 (2000) 9443

  12. M. Kaupp, B. Metz and H. Stoll: Breakdown of Bond Length - Bond Strength Correlation. A Case Study, Angew. Chem. 112 (2000) 4780

  13. E. Czuchaj, M. Krosnicki and H. Stoll: Quasirelativistic Valence ab-initio Calculation of the Potential-Energy Curves for Cd-Rare Gas Atom Pairs, Theor. Chem. Acc. 105 (2001) 219

  14. J. Vaara, O.L. Malkina, H. Stoll, V.G. Malkin and M. Kaupp: Study of Relativistic Effects on Nuclear Shieldings Using Density-Functional Theory and Spin-Orbit Pseudopotentials, J. Chem. Phys. 114 (2001) 61

  15. E. Czuchaj, M. Krosnicki and H. Stoll: Quasirelativistic Valence ab-initio Calculation of the Potential-Energy Curves for Hg-Rare Gas Atom Complexes, Chem. Phys. 263 (2001) 7

  16. S. Kalvoda, B. Paulus, M. Dolg, H. Stoll and H.-J. Werner: Electron Correlation Effects on Structural and Cohesive Properties of Closo-Hydroborate Dianions (BnHn)2- (n = 5 - 12) and B4H4, Phys. Chem. Chem. Phys. 3 (2001) 514

  17. P. Botschwina and H. Stoll: The Hydrogen-Bonded Cluster Anions Br-...HCCH and I-...HCCH: Results of Coupled Cluster Calculations, Phys. Chem. Chem. Phys. 3 (2001) 1965

  18. E. Czuchaj, M. Krosnicki and H. Stoll: Quasirelativistic Valence ab-initio Calculation of the Potential Curves for the Zn-Rare Gas van der Waals Molecules, Chem. Phys. 265 (2001) 291

  19. A.N. Kuznetsov, L. Kloo, M. Lindsjö, J. Rosdahl and H. Stoll: Ab Initio Calculations on Bismuth Cluster Polycations, Chem. Eur. J. 7 (2001) 2821

  20. P. Botschwina, T. Dutoi, M. Mladenovic, R. Oswald, S. Schmatz and H. Stoll: Theoretical Investigations of Proton-Bound Cluster Ions, Faraday Discuss. 118 (2001) 433

  21. E. Czuchaj, M. Krosnicki and H. Stoll: Ab Initio Calculations for the Potential Curves and Spin-Orbit Coupling of Mg2, Theor. Chem. Acc. 107 (2001) 27

  22. M. Dolg, H. Stoll, M. Seth and P. Schwerdtfeger: On the Performance of Energy-Consistent Spin-Orbit Pseudopotentials: (111)H Revisited, Chem. Phys. Lett. 345 (2001) 490

  23. R. Pollet, A. Savin, T. Leininger and H. Stoll: Combining Multideterminantal Wavefunctions with Density Functionals to Handle Near-Degeneracy in Atoms and Molecules , J. Chem. Phys. 116 (2002) 1250

  24. H. Stoll, B. Metz and M. Dolg: Relativistic Energy-Consistent Pseudopotentials - Recent Developments , J. Comput. Chem. 23 (2002) 767

  25. L. Magnko, M. Schweizer, G. Rauhut, M. Schütz, H. Stoll and H.-J. Werner: A Comparison of Metallophilic Attraction in (X-M-PH3)2 (M = Cu, Ag, Au; X = H, Cl) , Phys. Chem. Chem. Phys. 4 (2002) 1006

  26. G. Hübner, G. Rauhut, H. Stoll and E. Roduner: FTIR Measurements and Quantum Chemical Calculations of Ethylene Adsorbed on CuNaY , Phys. Chem. Chem. Phys. 4 (2002) 3112

  27. D. Figgen, B. Metz, H. Stoll and G. Rauhut: Transferable Scaling Factors for Vibrational Force Fields of Halogenated Molecules Based on Energy-Consistent Pseudopotentials , J. Phys. Chem. A 106 (2002) 6810

  28. M. Guichemerre, G. Chambaud and H. Stoll: Electronic Structure and Spectroscopy of Monohalides of Metals of Group IB , Chem. Phys. 280 (2002) 71

  29. R. Pollet, F. Colonna, T. Leininger, H. Stoll, H.-J. Werner and A. Savin: Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms Along a Nonlinear Adiabatic Connection in Density Functional Theory , Int. J. Quantum Chem. 91 (2003) 84

  30. X. Cao, M. Dolg and H. Stoll: Valence Basis Sets for Relativistic Energy-Consistent Small-Core Actinide Pseudopotentials , J. Chem. Phys. 118 (2003) 487

  31. S. Schmatz, C. Ebker, T. Labahn, H. Stoll and U. Klingebiel: Structure and Rearrangement Reactions of Bis(organosilyl)organostannylhydroxylamines: A Joint Theoretical/Experimental Study, Organometallics 22 (2003) 490

  32. D. Figgen, W. Müller, M. Schweizer, H. Stoll and K.A. Peterson: Comment on "Atomization Energies and Enthalpies of Formation of the SnBin (n=1-3) Gaseous Molecules by Knudsen Cell Mass Spectrometry" [J. Chem. Phys. 116, 6957 (2002)], J. Chem. Phys. 118 (2003) 4766

  33. E. Czuchaj, M. Krosnicki and H. Stoll: Valence Ab-Initio Calculation of the Potential Energy Curves for the Sr2 Dimer, Chem. Phys. Lett. 371 (2003) 401

  34. G. Hübner, G. Rauhut, H. Stoll and E. Roduner: Ethyne Adsorbed on CuNaY Zeolite: FTIR Spectra and Quantum Chemical Calculations, J. Phys. Chem. B 107 (2003) 8568

  35. E. Czuchaj, M. Krosnicki and H. Stoll: Valence Ab-Initio Calculation of the Potential Energy Curves for the Ca2 Dimer, Theor. Chem. Acc. 110 (2003) 28

  36. H. Stoll: On the Coupling of Multi-Configuration Self-Consistent-Field and Density-Functional Information, Chem. Phys. Lett. 376 (2003) 141

  37. E. Czuchaj, M. Krosnicki and H. Stoll: Valence Ab-Initio Calculation of the Potential Energy Curves for Ca - Rare Gas van der Waals Molecules, Chem. Phys. 292 (2003) 101

  38. S. Zális, M. Sieger, S. Greulich, H. Stoll and W. Kaim: Replacement of 2,2'-Bipyridine by 1,4-Diazabutadiene Acceptor Ligands: Why the Bathochromic Shift for [(NˆN)IrCl(C5Me5)]+ Complexes but the Hypsochromic Shift for [(NˆN)Ir(C5Me5)] ?, Inorg. Chem. 42 (2003) 5185

  39. B. Paulus, K. Rosciszewski, P. Fulde and H. Stoll: Ab-Initio Calculation of the Metal-Insulator Transition in Lithium Rings, Phys. Rev. B 68 (2003) 235115

  40. K.A. Peterson, D. Figgen, E. Goll, H. Stoll and M. Dolg: Systematically Convergent Basis Sets with Relativistic Pseudopotentials. II. Small-Core Pseudopotentials and Correlation Consistent Basis Sets for the post-d Group 16-18 Elements, J. Chem. Phys. 119 (2003) 11113

  41. B. Paulus, K. Rosciszewski, H. Stoll and U. Birkenheuer: Ab-Initio Incremental Correlation Treatment with Non-Orthogonal Localized Orbitals, Phys. Chem. Chem. Phys. 5 (2003) 5523

  42. J. Breidung, W. Thiel, D. Figgen and H. Stoll: A Systematic Ab-Initio Study of the Equilibrium Geometry and Vibrational Wavenumbers of Bismuthine, J. Chem. Phys. 120 (2004) 10404

  43. C. Gillery, P. Rosmus, H.-J. Werner, H. Stoll and J.P. Maier: A Theoretical Study of the Electronically Excited States in Linear and Cyclic C6+, Mol. Phys. 102 (2004) 2227

  44. B. Paulus, K. Rosciszewski, N. Gaston, P. Schwerdtfeger and H. Stoll: The Convergence of the Ab-Initio Many-Body Expansion for the Cohesive Energy of Solid Mercury, Phys. Rev. B 70 (2004) 165106

  45. P. Celani, H. Stoll, H.-J. Werner and P.J.Knowles: The CIPT2 Method: Coupling of Multi-Reference Configuration Interaction and Multi-Reference Perturbation Theory. Application to the Chromium Dimer, Mol. Phys. 102 (2004) 2369

  46. M. Sieger, W. Kaim, D.J. Stufkens, T.L. Snoeck, H. Stoll and S. Zális: Reduced and Excited States of the Intermediates (α-Diimine)(C5R5)Rh in Hydride Transfer Catalysis Schemes: EPR and Resonance Raman Spectroscopy, and Comparative DFT Calculations of Co, Rh and Ir Analogues, Dalton Trans. (2004) 3815

  47. D. Figgen, G. Rauhut, M. Dolg and H. Stoll: Energy-Consistent Pseudopotentials for Group 11 and 12 Atoms: Adjustment to Multi-Configuration Dirac-Hartree-Fock Data, Chem. Phys. 311 (2005) 227

  48. I.S. Lim, P. Schwerdtfeger, B. Metz and H. Stoll: Relativistic Small-Core Energy-Consistent Pseudopotentials for the Group 1 Elements from K to Element 119, J. Chem. Phys. 122 (2005) 104103

  49. I.S. Lim, P. Schwerdtfeger, T. Söhnel and H. Stoll: Ground-State Properties and Static Dipole Polarizabilities of the Alkali Dimers from K2n to Fr2n (n = 0, +1) from Scalar Relativistic Pseudopotential Coupled Cluster and Density Functional Studies, J. Chem. Phys. 122 (2005) 134307

  50. H. Stoll, B. Paulus and P. Fulde: On the Accuracy of Correlation-Energy Expansions in Terms of Local Increments, J. Chem. Phys 123 (2005) 144108

  51. E. Goll, H.-J. Werner and H. Stoll: A Short-Range Gradient-Corrected Density Functional in Long-Range Coupled-Cluster Calculations for Rare-Gas Dimer, Phys. Chem. Chem. Phys. 7 (2005) 3917

  52. I.S. Lim, H. Stoll and P. Schwerdtfeger: Relativistic Small-Core Energy-Consistent Pseudopotentials for the Alkaline-Earth Elements from Ca to Ra, J. Chem. Phys. 124 (2006) 034107

  53. U. Birkenheuer, P. Fulde and H. Stoll: A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors, Theor. Chem. Acc. 116 (2006) 398

  54. H. Stoll: On the Accuracy of Small-Core and Large-Core Pseudopotentials, Lecture Series on Computer and Computational Sciences (T. Simos, G. Maroulis, eds.), vol. 7B (2006) p. 973

  55. N. Gaston, B. Paulus, K. Rosciszewski, P. Schwerdtfeger and H. Stoll: The Lattice Structure of Mercury: Influence of Electronic Correlation, Phys. Rev. B 74 (2006) 094102

  56. E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi and A. Savin: A Short-Range Gradient-Corrected Spin Density Functional in Combination with Long-Range Coupled-Cluster Methods: Application to Alkali-Metal Rare-Gas Dimers, Chem. Phys. 329 (2006) 276

  57. H. Stoll: Large-Core vs. Small-Core Pseudopotentials: A Case Study for Au2, Chem. Phys. Lett. 429 (2006) 289

  58. K.A. Peterson, B.C. Shepler, D. Figgen and H. Stoll: On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and their Anions, J. Phys. Chem. A 110 (2006) 13877

  59. K.A. Peterson, D. Figgen, M. Dolg and H. Stoll: Energy-Consistent Relativistic Pseudopotentials and Correlation Consistent Basis Sets for the 4d Elements Y - Pd, J. Chem. Phys. 126 (2007) 124101

  60. P. Botschwina, P. Sebald, D. Figgen and H. Stoll: Calculated Spectroscopic Properties of HgH2, Mol. Phys. 105 (2007) 1193

  61. L. Hozoi, U. Birkenheuer, P. Fulde, A. Mitrushchenkov and H. Stoll: Ab-Initio Wavefunction-Based Methods for Excited States in Solids: Correlation Corrections to the Band Structure of Ionic Oxides, Phys. Rev. B 76 (2007) 085109

  62. I.S. Lim, P. Botschwina, R. Oswald, V. Barone, H. Stoll and P. Schwerdtfeger: Calculated Spectroscopic and Electric Properties of the Alkali Metal-Ammonia Complexes from Kn-NH3 to Frn-NH3 (n = 0, +1), J. Chem. Phys. 127 (2007) 104313

  63. E. Goll, H. Stoll, C. Thierfelder and P. Schwerdtfeger: Improved Dipole Moments by Combining Short-Range Gradient-Corrected Density-Functional Theory with Long-Range Wavefunction Methods, Phys. Rev. A 76 (2007) 032507

  64. D. Figgen, A. Wedig, H. Stoll, M. Dolg, E. Eliav and U. Kaldor: On the Performance of Two-Component Energy-Consistent Pseudopotentials in Atomic Fock-Space Coupled Cluster Calculations, J. Chem. Phys. J. Chem. Phys. 128 (2008) 024106

  65. D. Figgen, K.A. Peterson and H. Stoll: Energy-Consistent Relativistic Pseudopotentials for the 4d Elements: Atomic and Molecular Applications, J. Chem. Phys. 128 (2008) 034110

  66. E. Goll, H.-J. Werner and H. Stoll: Short-Range Density Functionals in Combination with Local Long-Range Ab-Initio Methods: Application to Non-Bonded Complexes, Chem. Phys. 346 (2008) 257

  67. E. Goll, T. Leininger, F.R. Manby, A. Mitrushchenkov, H.-J. Werner and H. Stoll: Local and Density Fitting Approximations within the Short-Range/Long-Range Hybrid Scheme: Application to Large Non-Bonded Complexes, Phys. Chem. Chem. Phys. 10 (2008) 3353

  68. R.A. Mata and H. Stoll: Incremental Expansions for SCF Interaction Energies: a Comparison for Hydrogen-Bonded Clusters, Chem. Phys. Lett. 465 (2008) 136

  69. E. Voloshina, B. Paulus and H. Stoll: Quantum-Chemical Approach to Cohesive Properties of Metallic Beryllium, J. Phys. Conf. Series 117 (2008) 012029

  70. H. Stoll, B. Paulus and P. Fulde: An Incremental Coupled-Cluster Approach to Metallic Lithium, Chem. Phys. Lett. 469 (2009) 90

  71. T. Archipov, S. Santra, A.B. Ene, H. Stoll, G. Rauhut and E. Roduner: Adsorption of Benzene to Copper in CuHY Zeolite, J. Phys. Chem. C 113 (2009) 4107

  72. L. Hozoi, U. Birkenheuer, H. Stoll and P. Fulde: Spin-State Transition and Spin-Polaron Physics in Cobalt Oxide Perovskites: Ab-Initio Approach Based on Quantum Chemical Methods, New J. Phys. 11 (2009) 023023

  73. D. Figgen, K.A. Peterson, M. Dolg and H. Stoll: Energy-Consistent Pseudopotentials and Correlation Consistent Basis Sets for the 5d Elements Hf - Pt, J. Chem. Phys. 130 (2009) 164108

  74. R.A. Mata, H. Stoll and B.J. Costa Cabral: A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water, J. Chem. Theor. Comp. 5 (2009) 1829

  75. E. Goll, M. Ernst, F. Moegle-Hofacker and H. Stoll: Development and Assessment of a Short-Range Meta-GGA Functional, J. Chem. Phys. 130 (2009) 234112

  76. S. Santra, T. Archipov, A.B. Ene, H. Komnik, H. Stoll, E. Roduner and G. Rauhut: Adsorption of Dioxygen to Copper in CuHY Zeolite, Phys. Chem. Chem. Phys. 11 (2009) 8855

  77. H. Stoll: Towards a Wavefunction-Based Treatment of Metals - Extrapolation from Finite Clusters, J. Phys. Chem. A 113 (2009) 11483

  78. P. Sebald, R. Oswald, P. Botschwina, H. Stoll and D. Figgen: An Accurate Potential Energy Surface and Calculated Spectroscopic Properties for CdH2 Isotopomers, J. Phys. Chem. A 113 (2009) 11772

  79. A. Stoyonova, L. Hozoi, P. Fulde and H. Stoll: Correlation-Induced Corrections to the Band Structure of Boron Nitride: A Wavefunction-Based Approach, J. Chem. Phys. 131 (2009) 044119

  80. H. Stoll, K.A. Peterson, J.M. Merritt and M.C. Heaven: On the Ionization Potential of HfO, J. Phys. Chem. A 113 (2009) 12353

  81. B. Spohn, E. Goll, H. Stoll, D. Figgen and K.A. Peterson: Energy-Consistent Pseudopotentials for the 5d Elements - Benchmark Calculations for Oxides, Nitrides, and Pt2, J. Phys. Chem. A 113 (2009) 12478

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2010-

  1. H. Stoll: Can Incremental Expansions Cope with High-Order Coupled-Cluster Contributions?, Mol. Phys. 108 (2010) 243

  2. E. Goll, H.-J. Werner and H. Stoll: Coupling of Short-Range Density-Functional with Long-Range Post-Hartree-Fock Methods, Z. Phys. Chem. 224 (2010) 481

  3. P. Sebald, H. Vennekate, R. Oswald, P. Botschwina and H. Stoll: A Theoretical Study of ZnH2, a Case of Very Strong Darling-Dennison Resonance, Mol. Phys. 108 (2010) 487

  4. S. Santra, H. Stoll and G. Rauhut: The Simultaneous Adsorption of Benzene and Dioxygen in CuHY-Zeolites as a Precursor Process of the Aerobic Oxidation of Benzene to Phenol, Phys. Chem. Chem. Phys. 12 (2010) 6345

  5. S. Chabbal, H. Stoll, H.-J. Werner and Th. Leininger: Analytic Gradients for the Combined sr-DFT/lr-MP2 Method: Application to Weakly Bound Systems, Mol. Phys. 108 (2010) 3373

  6. B. Paulus and H. Stoll: The Method of Increments -- a Wavefunction-Based Correlation Method for Extended Systems in: Accurate Condensed-Phase Quantum Chemistry (F.R. Manby, ed.), p. 57, CRC Press, Boca Raton (2010)

  7. S. Chabbal, D. Jacquemin, C. Adamo, H. Stoll and Th. Leininger: Bond Length Alternation of Conjugated Oligomers: Another Step on the Fifth Rung of Perdew's Ladder of Functional, J. Chem. Phys. 133 (2010) 151104

  8. H. Stoll and K. Doll: Extrapolating Wavefunction-Based Ab-Initio Results from Finite Clusters to the Bulk Solid - The Case of Group 1 and 11 Metals (Li, Cu), Chem. Phys. Lett. 501 (2011) 283

  9. R.A. Mata and H. Stoll: An Incremental Correlation Approach to Excited State Energies Based on Natural Transition/Localized Orbitals, J. Chem. Phys. 134 (2011) 034122

  10. A. Stoyanova, L. Hozoi, P. Fulde and H. Stoll: Wavefunction-Based Approach to Quasiparticle Bands: Insight into the Electronic Structure of c-ZnS, Phys. Rev. B 83 (2011) 205119

  11. C. Müller, D. Usvyat and H. Stoll: Local Correlation Methods for Solids: Comparison of Incremental and Periodic Correlation Calculations for the Argon fcc Crystal, Phys. Rev. B 83 (2011) 245136

  12. K.A. Peterson, C. Krause, H. Stoll, J.G. Hill, and H.-J. Werner: Application of Explicitly Correlated Coupled-Cluster Methods to Molecules Containing Post-3d Main Group Elements, Mol. Phys. 109 (2011) 2607

  13. H. Stoll and K. Doll: Approaching the Bulk Limit with Finite Cluster Calculations Using Local Increments - the Case of LiH, J. Chem. Phys. 136 (2012) 074106

  14. V.M. Katukuri, H. Stoll, J. van den Brink, and L. Hozoi: Ab-Initio Determination of Excitation Energies and Magnetic Couplings in Correlated Quasi-Two-Dimensional Iridates, Phys. Rev. B 85 (2012) 220402(R)

  15. N.A. Bogdanov, V.M. Katukuri, H. Stoll, J. van den Brink, and L. Hozoi: Post-Perovskite CaIrO3: A j=1/2 Quasi-One-Dimensional Antiferromagnet, Phys. Rev. B 85 (2012) 235147

  16. K.A. Peterson, D.A. Dixon, and H. Stoll: The Use of Explicitly Correlated Methods on XeF6 Predicts a C3v Minimum with a Sterically Active, Free Valence Electron Pair on Xe, J. Phys. Chem. A 116 (2012) 9777

  17. C. Lauzin, E. Cauët, J. Demaison, M. Herman, H. Stoll, and J. Liévin: Accurate Ground-State Potential Energy Surfaces of the C2H2-Kr and C2H2-Xe van der Waals Complexes, Mol. Phys. 110 (2012) 2751

  18. H. Stoll, P. Fuentealba, and L. v. Szentpály: Comment on "Going Beyond the Frozen Core Approximation: Development of Coordinate-Dependent Pseudopotentials and Application to Na2+" [J. Chem. Phys. 138, 054110 (2013)], J. Chem. Phys. 139 (2013) 147101

  19. C. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll, and K.A. Peterson: Accurate Bond Dissociation Energies (D0) for FHF- isotopologues, Mol. Phys. 111 (2013) 2647

  20. A. Lupascu, J.P. Clancy, H. Gretarsson, Z. Nie, J. Nichols, J. Terzic, G. Cao, S.S.A. Seo, Z. Islam, M.H. Upton, J. Kim, D. Casa, T. Gog, A.H. Said, V.M. Katukuri, H. Stoll, L. Hozoi, J. van den Brink, and Y.-J. Kim: Tuning Magnetic Coupling in Sr2IrO4 Thin Films with Epitaxial Strain, Phys. Rev. Lett. 112 (2014) 147201

  21. V.M. Katukuri, K. Roszeitis, V. Yushankhai, A. Mitrushchenkov, H. Stoll, M. van Veenendaal, P. Fulde, J. van den Brink, and L. Hozoi: Electronic Structure of Low-Dimensional 4d5 Oxides: Interplay of Ligand Distortions, Overall Lattice Anisotropy, and Spin-Orbit Interactions, Inorg. Chem. 53 (2014) 4833

  22. A. Stoyanova, A.O. Mitrushchenkov, L. Hozoi, H. Stoll, and P. Fulde: Electron Correlation Effects in Diamond: A Wave-Function Quantum-Chemistry Study of the Quasiparticle Band Structure, Phys. Rev. B 89 (2014) 235121

  23. M.P. de Lara-Castells, H. Stoll, and A.O. Mitrushchenkov: Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface, J. Phys. Chem. A 118 (2014) 6367

  24. H. Stoll: Filling the Gap between Pseudopotential and All-Electron Schemes: Frozen-Core Calculations with Efficient Use of Density-Fitting, J. Chem. Theory Comput. 10 (2014) 3857

  25. M.P. de Lara-Castells, H. Stoll, B. Civalleri, M. Causà, E. Voloshina, A.O. Mitrushchenkov, and M. Pi: Communication: A Combined Periodic Density Functional and Incremental Wave-Function-Based Approach for the Dispersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/Graphene, J. Chem. Phys. 141 (2014) 151102

  26. M.P. de Lara-Castells, N.F. Aguirre, H. Stoll, A.O. Mitrushchenkov, D. Mateo, and M. Pi: Communication: Unraveling the 4He Droplet-Mediated Soft-Landing from Ab-Initio Assisted and Time-Resolved Density Functional Simulations: Au@4He300/TiO2(110), J. Chem. Phys. 142 (2015) 131101

  27. V.M. Katukuri, S. Nishimoto, I. Rousochatzakis, H. Stoll, J. van den Brink, and L. Hozoi: Strong Magnetic Frustration and Anti-Site Disorder Causing Spin-Glass Behavior in Honeycomb Li2RhO3, Sci. Rep. 5 (2015) 14718

  28. M.P. de Lara-Castells, A.O. Mitrushchenkov, and H. Stoll: Combining Density Functional and Incremental post-Hartree-Fock Approaches for van der Waals Dominated Adsorbate-Surface Interactions: Ag2/Graphene, J. Chem. Phys. 143 (2015) 102804

  29. M.P. de Lara-Castells, M. Bartolomei, A.O. Mitrushchenkov, and H. Stoll: Transferability and Accuracy by Combining Dispersionless Density Functional and Incremental post-Hartree-Fock Theories: Noble Gases Adsorption on Coronene/Graphene/Graphite Surfaces, J. Chem. Phys. 143 (2015) 194701

  30. S. Nishimoto, V.M. Katukuri, V. Yushankhai, H. Stoll, U.K. Rößler, L. Hozoi, I. Rousochatzakis, and J. van den Brink: Strongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3, Nature Commun. 7 (2016) 10273

  31. H. Stoll: All-Electron-Derived Pseudopotentials for Embedding: The Polarisability of the Iodine Anion in a Water Cage, Mol. Phys. 114 (2016) 941

  32. N.A. Bogdanov, V. Bisogni, R. Kraus, C. Monney, K. Zhou, Th. Schmitt, J. Geck, A.O. Mitrushchenkov, H. Stoll, J. van den Brink, and L. Hozoi: Orbital Breathing Effects in the Computation of X-Ray d-Ion Spectra in Solids by Ab Initio Wave-Function-Based Methods, J. Phys. Condens. Matter 29 (2017) 035502

  33. P. Fulde and H. Stoll: Dealing with the Exponential Wall in Electronic Structure Calculations, J. Chem. Phys. 146 (2017) 194107

  34. P.P. Hallmen, C. Köppl, G. Rauhut, H. Stoll, and J. van Slageren: Fast and Reliable Ab Initio Calculation of Crystal Field Splittings in Lanthanide Complexes, J. Chem. Phys. 147 (2017) 164101

  35. M. Wiatr, P. Jasik, T. Kilich, J.E. Sienkiewicz, and H. Stoll: Quasirelativistic Potential Energy Curves and Transition Dipole Moments of NaRb, Chem. Phys. 500 (2018) 80

  36. P. Zhang, M. Perfetti, M. Kern, P.P. Hallmen, L. Ungur, S. Lenz, M.R. Ringenberg, W. Frey, H. Stoll, G. Rauhut, and J. van Slageren: Exchange Coupling and Single Molecule Magnetism in Redox-Active Tetraoxolene-Bridged Dilanthanide Complexes, Chem. Sci. 9 (2018) 1221

  37. P.P. Hallmen, G. Rauhut, H. Stoll, A.O. Mitrushchenkov, and J. van Slageren: Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory, J. Chem. Theory Comput. 14 (2018) 3998

  38. L. v. Szentpály, W.H.E. Schwarz, H. Stoll, and H.-J. Werner: Correspondence on "Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon", Angew. Chem. Int. Ed. 58 (2019) 10404; Angew. Chem. 131 (2019) 10512

  39. P.P. Hallmen, H.-J. Werner, D. Kats, S. Lenz, G. Rauhut, H. Stoll, and J. van Slageren: Toward Fast and Accurate Ab Initio Calculation of Magnetic Exchange in Poynuclear Lanthanide Complexes, Phys. Chem. Chem. Phys. 21 (2019) 9769

  40. H. Stoll: Toward a Wavefunction-Based Treatment of Strong Electron Correlation in Extended Systems by Means of Incremental Methods, J. Chem. Phys. 151 (2019) 044104

  41. Z.-L. Wang, H.-S. Hu, L. v. Szentpály, H. Stoll, S. Fritzsche, P. Pyykkö, W.H.E. Schwarz, and J. Li: Understanding the Uniqueness of 2p Elements in Periodic Tables , Chem. Eur. J. 26 (2020) 15558

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