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Articles in Scholarly Journals [Incomplete List]

1. All-electron Douglas–Kroll–Hess and pseudopotential study on the low-lying states of uranium hydride UH
   Chemical Physics, vol. 343, no. 2-3, pp. 250–257, 2008
2. Titanocene Catalyzed 4-exo Cyclizations: Mechanism, Experiment, Catalyst Design
   Journal of the American Chemical Society, vol. 130, no. 5, pp. 1788–1796, 2008
3. On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations
   The Journal of Chemical Physics, vol. 128, no. 2, p. 024106, 2008
4. Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
   The Journal of Chemical Physics, vol. 126, no. 12, p. 124101, 2007
5. Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
   The Journal of Chemical Physics, vol. 126, no. 15, p. 154110, 2007
6. Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme
   The Journal of Chemical Physics, vol. 127, no. 8, p. 084108, 2007
7. First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB
   Zeitschrift f�r Kristallographie, vol. 222, no. 9, pp. 449–458, 2007
8. Energy Screening for the Incremental Scheme: Application to Intermolecular Interactions
   Journal of Physical Chemistry A, vol. 111, no. 39, pp. 9830–9837, 2007
9. A Quantum Chemical Study of the Haptotropic Rearrangements of Cr(CO)3 on Naphthalene and Phenanthrene Systems
   Journal of Physical Chemistry A, vol. 111, no. 27, pp. 6094–6102, 2007
10. Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6
    Physical Chemistry Chemical Physics, vol. 9, no. 17, p. 2094, 2007
11. Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations
    Journal of Solid State Chemistry, vol. 180, no. 10, pp. 2763–2774, 2007
12. Error analysis of incremental electron correlation calculations and applications to clusters and potential energy surfaces
    Chemical Physics, vol. 338, no. 1, pp. 33–43, 2007
13. Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements
    Theoretical Chemistry Accounts, vol. 118, no. 5-6, pp. 845–854, 2007
14. The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules
    Theoretical Chemistry Accounts, vol. 118, no. 4, pp. 777–783, 2007
15. Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements
    Theoretical Chemistry Accounts, vol. 117, no. 4, pp. 473–481, 2006
16. A PH-Functionalized Polyphosphazene: A Macromolecule with a Highly Flexible Backbone
    Angewandte Chemie International Edition, vol. 45, no. 19, pp. 3083–3086, 2006
17. A quantum chemical ab initio study of the polymerization to polyhydridophosphazenes
    Chemical Physics, vol. 325, no. 2-3, pp. 291–298, 2006
18. Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems
    Coordination Chemistry Reviews, vol. 250, no. 7-8, pp. 900–910, 2006
19. Journal of Physical Chemistry B, vol. 110, no. 39, pp. 19254–19263, 2006
20. Inorganic Chemistry, vol. 45, no. 8, pp. 3444–3451, 2006
21. Journal of the American Chemical Society, vol. 127, no. 19, pp. 7071–7077, 2005
22. Bent and planar molecules in polymorphs of the tricyclic carbon sulfide C6S8
    New Journal of Chemistry, vol. 29, no. 3, p. 465, 2005
23. Organometallics, vol. 24, no. 13, pp. 3219–3228, 2005
24. Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac?Hartree?Fock data
    Chemical Physics, vol. 311, no. 1-2, pp. 227–244, 2005
25. Relativistic Effects in Heavy-Element Chemistry and Physics In Memoriam Bernd A. He? (1954?2004)
    Chemical Physics, vol. 311, no. 1-2, pp. 1–2, 2005
26. Molecular results for the Hartree–Fock–Wigner model
    Chemical Physics Letters, vol. 413, no. 1-3, pp. 237–241, 2005
27. Static and dynamic properties of amorphous material derived from zeolite ZSM-5
    Journal of Non-Crystalline Solids, vol. 351, no. 12-13, pp. 1151–1157, 2005
28. Erratum to ‘Static and dynamic properties of amorphous material derived from zeolite ZSM-5’ by A.B. Mukhopadhyay, C. Oligschleger and M. Dolg [J. Non-Cryst. Solids 351 (12&13) (2005) 1151–1157]
    Journal of Non-Crystalline Solids, vol. 351, no. 24-26, pp. 2152–2152, 2005
29. Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
    Theoretical Chemistry Accounts, vol. 113, no. 4, pp. 212–224, 2005
30. Improved relativistic energy-consistent pseudopotentials for 3d-transition metals
    Theoretical Chemistry Accounts, vol. 114, no. 4-5, pp. 297–304, 2005
31. Hermann Stoll
    Theoretical Chemistry Accounts, vol. 114, no. 4-5, pp. 253–254, 2005
32. Journal of Theoretical and Computational Chemistry, vol. 4, no. Special Issue 1, p. 583, 2005
33. Low-frequency vibrational excitations in zeolite ZSM-5 and its partially crystalline derivatives
    Physical Review B, vol. 69, no. 1, 2004
34. Electron affinity of Ce and electronic states of Ce^{-}
    Physical Review A, vol. 69, no. 4, 2004
35. Ab initio many-body investigation of structure and stability of two-fold rings in silicates
    The Journal of Chemical Physics, vol. 120, no. 18, p. 8734, 2004
36. Segmented contraction scheme for small-core actinide pseudopotential basis sets
    Journal of Molecular Structure: THEOCHEM, vol. 673, no. 1-3, pp. 203–209, 2004
37. The Journal of Physical Chemistry B, vol. 108, no. 41, pp. 16085–16092, 2004
38. Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
    The Journal of Chemical Physics, vol. 118, no. 2, p. 487, 2003
39. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
    The Journal of Chemical Physics, vol. 119, no. 21, p. 11113, 2003
40. Theoretical prediction of the second to fourth actinide ionization potentials
    Molecular Physics, vol. 101, no. 7, pp. 961–969, 2003
41. Density functional studies on lanthanide (III) texaphyrins (Ln-Tex 2+ , Ln=La, Gd, Lu): structure, stability and electronic excitation spectrum
    Molecular Physics, vol. 101, no. 15, pp. 2427–2435, 2003
42. Electronic structure of lanthanide dimers
    Molecular Physics, vol. 101, no. 13, pp. 1967–1976, 2003
43. Molecular dynamics investigation of structural properties of a zeolite ZSM-5 based amorphous material
    Physical Review B, vol. 67, no. 1, 2003
44. Molecular dynamics investigation of vibrational properties of zeolite ZSM-5-based amorphous material
    Physical Review B, vol. 68, no. 2, 2003
45. Ab initio many-body calculations on infinite carbon and boron-nitrogen chains
    Physical Review B, vol. 65, no. 11, 2002
46. Molecular structure of diatomic lanthanide compounds
    Science in China Series B, vol. 45, no. 1, p. 91, 2002
47. Segmented contraction scheme for small-core lanthanide pseudopotential basis sets
    Journal of Molecular Structure: THEOCHEM, vol. 581, no. 1-3, pp. 139–147, 2002
48. Relativistic energy-consistent pseudopotentials?Recent developments
    Journal of Computational Chemistry, vol. 23, no. 8, pp. 767–778, 2002
49. Pseudopotential study of lanthanum and lutetium dimers
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 108, no. 3, pp. 143–149, 2002
50. Bi4Te44+—A Cube-Shaped, Polycationic Main Group Element Cluster
    Angewandte Chemie International Edition, vol. 40, no. 12, pp. 2287–2290, 2001
51. A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr
    Chemical Physics Letters, vol. 334, no. 4-6, pp. 396–402, 2001
52. On the performance of energy-consistent spin–orbit pseudopotentials: (111)H revisited
    Chemical Physics Letters, vol. 345, no. 5-6, pp. 490–496, 2001
53. Basis set limit extrapolation of ACPF and CCSD(T) results for the third and fourth lanthanide ionization potentials
    Chemical Physics Letters, vol. 349, no. 5-6, pp. 489–495, 2001
54. Journal of Chemical Information and Computer Sciences, vol. 41, no. 1, pp. 18–21, 2001
55. Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2- (n = 5–12) and B4H4
    Physical Chemistry Chemical Physics, vol. 3, no. 4, pp. 514–522, 2001
56. Structures of mercury clusters in a quantum–empirical hybrid model
    Physical Chemistry Chemical Physics, vol. 3, no. 23, pp. 5121–5129, 2001
57. Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials
    The Journal of Chemical Physics, vol. 115, no. 16, p. 7348, 2001
58. Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer
    The Journal of Chemical Physics, vol. 112, no. 10, p. 4801, 2000
59. Realistic hybrid model for correlation effects in mercury clusters
    Physical Review B, vol. 61, no. 3, pp. 2362–2370, 2000
60. Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO
    The Journal of Chemical Physics, vol. 113, no. 7, p. 2563, 2000
61. The Journal of Physical Chemistry A, vol. 104, no. 23, pp. 5558–5567, 2000
62. Correlated ground-state ab initio calculations of polymethineimine
    Chemical Physics, vol. 257, no. 2-3, pp. 301–310, 2000
63. Structural changes induced by an excess electron in small mercury clusters
    International Journal of Mass Spectrometry, vol. 201, no. 1-3, pp. 197–204, 2000
64. A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl - application to Tl X ( X = F, Cl, Br, I)
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 104, no. 1, pp. 22–28, 2000
65. Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)
    International Journal of Quantum Chemistry, vol. 76, no. 3, pp. 359–370, 2000
66. Scalar-relativistic density functional and ab initio pseudopotential study of zero-valentd andf metal bis-?6-benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)
    International Journal of Quantum Chemistry, vol. 80, no. 2, pp. 201–209, 2000
67. Ab Initio Study of Metal-Ring Bonding in the Bis(?6-benzene)lanthanide and -actinide Complexes M(C6H6)2 (M = La, Ce, Nd, Gd, Tb, Lu, Th, U)
    Journal of the American Chemical Society, vol. 121, no. 7, pp. 1502–1512, 1999
68. Relativistic ab initio and density functional theory calculations on the mercury fluorides: Is HgF4 thermodynamically stable?
    Chemical Physics Letters, vol. 302, no. 3-4, pp. 231–239, 1999
69. Theoretical confirmation of the stereoselectivity in the reverse Brook rearrangement
    Tetrahedron, vol. 55, no. 44, pp. 12751–12756, 1999
70. The Journal of Physical Chemistry A, vol. 103, no. 26, pp. 5091–5098, 1999
71. Wave-function-based correlated ab initio calculations on crystalline solids
    Physical Review B, vol. 60, no. 8, pp. 5211–5216, 1999
72. Orbital localization and delocalization effects in the U 5f^{2} configuration: Impurity problem
    Physical Review B, vol. 57, no. 17, pp. 10648–10654, 1998
73. Obtaining Wannier functions of a crystalline insulator within a Hartree-Fock approach: Applications to LiF and LiCl
    Physical Review B, vol. 57, no. 3, pp. 1471–1483, 1998
74. Ab initio approach to cohesive properties of GdN
    Physical Review B, vol. 57, no. 4, pp. 2127–2133, 1998
75. Wannier-function-based ab initio Hartree-Fock approach extended to polymers: Applications to the LiH chain and trans-polyacetylene
    Physical Review B, vol. 58, no. 8, pp. 4325–4334, 1998
76. Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods
    Physical Review A, vol. 57, no. 3, pp. 1721–1728, 1998
77. Ab initio pseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms
    Physical Review A, vol. 58, no. 2, pp. 1103–1110, 1998
78. Fully relativistic density functional calculations of the ground and excited states of Yb, YbH, YbF, and YbO
    The Journal of Chemical Physics, vol. 108, no. 7, p. 2886, 1998
79. Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li[sub 2]O and Na[sub 2]O
    The Journal of Chemical Physics, vol. 108, no. 20, p. 8521, 1998
80. Inorganic Chemistry, vol. 37, no. 5, pp. 1067–1072, 1998
81. Charge fluctuations and correlation strength in chemical bonds: First-row homonuclear diatomic molecules
    International Journal of Quantum Chemistry, vol. 67, no. 3, pp. 157–173, 1998
82. Relativistic and Electron-Correlation Effects in the Ground States of Lanthanocenes and Actinocenes
    Chemistry - A European Journal, vol. 4, no. 2, pp. 200–204, 1998
83. A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals
    Chemical Physics Letters, vol. 285, no. 3-4, pp. 174–179, 1998
84. A Wannier-function-based ab initio Hartree–Fock study of polyethylene
    Chemical Physics Letters, vol. 294, no. 1-3, pp. 126–134, 1998
85. Quantum Monte Carlo study of Be 2 and group 12 dimers M 2 (M = Zn, Cd, Hg)
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 99, no. 4, pp. 231–240, 1998
86. Pseudopotential study of the ground and excited states of Yb 2
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 100, no. 1-4, pp. 124–133, 1998
87. Covalent contributions to bonding in group 12 dimers M2 (Mn = Zn, Cd, Hg)
    Chemical Physics Letters, vol. 273, no. 5-6, pp. 329–336, 1997
88. The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 96, no. 2, pp. 75–83, 1997
89. An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene
    Chemical Physics, vol. 224, no. 2-3, pp. 121–131, 1997
90. The Journal of Physical Chemistry A, vol. 101, no. 38, pp. 7128–7133, 1997
91. Relativistic configuration-interaction study of valence-electron correlation effects on the fine-structure splitting in the Pb isoelectronic series
    Physical Review A, vol. 55, no. 5, pp. 3433–3439, 1997
92. Spin-orbit coupling in variational quantum Monte Carlo calculations
    Physical Review A, vol. 55, no. 6, pp. 4183–4195, 1997
93. Size dependent properties of Hgn clusters
    Molecular Physics, vol. 91, no. 5, pp. 815–826, 1997
94. Quantum chemical ab initio calculations of the magnetic interaction in alkalithioferrates(III)
    The Journal of Chemical Physics, vol. 106, no. 5, p. 1836, 1997
95. The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4
    The Journal of Chemical Physics, vol. 106, no. 9, p. 3623, 1997
96. Low-lying electronic states of lanthanocenes and actinocenes M(C[sub 8]H[sub 8])[sub 2] (M=Nd, Tb, Yb, U)
    The Journal of Chemical Physics, vol. 107, no. 9, p. 3584, 1997
97. Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations
    The Journal of Chemical Physics, vol. 107, no. 19, p. 7951, 1997
98. Quantum chemical approach to cohesive properties of NiO
    Physical Review B, vol. 55, no. 16, pp. 10282–10288, 1997
99. Correlation effects in MgO and CaO: Cohesive energies and lattice constants
    Physical Review B, vol. 54, no. 19, pp. 13529–13535, 1996
100. On the accuracy of valence correlation energies in pseudopotential calculations
     The Journal of Chemical Physics, vol. 104, no. 11, p. 4061, 1996
101. 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
     The Journal of Chemical Physics, vol. 105, no. 3, p. 1052, 1996
102. Analysis of large-scale multi-configuration self-consistent field wave functions by expectation values of local operators
     The Journal of Chemical Physics, vol. 105, no. 6, p. 2353, 1996
103. Accuracy of energy-adjusted quasirelativistic pseudopotentials: a calibration study of XH and X2(X = F,Cl,Br,I,At)
     Molecular Physics, vol. 88, no. 6, pp. 1645–1656, 1996
104. The Journal of Physical Chemistry, vol. 100, no. 15, pp. 6147–6151, 1996
105. The Journal of Physical Chemistry, vol. 100, no. 15, pp. 6152–6155, 1996
106. Inorganic Chemistry, vol. 35, no. 25, pp. 7450–7451, 1996
107. Inorganic Chemistry, vol. 35, no. 9, pp. 2463–2475, 1996
108. Valence correlation energies from pseudopotential calculations
     Chemical Physics Letters, vol. 250, no. 1, pp. 75–79, 1996
109. Large relativistic effects in molecular properties of the hydride of superheavy element 111
     Chemical Physics Letters, vol. 250, no. 5-6, pp. 461–465, 1996
110. The accuracy of the pseudopotential approximation: non-frozen-core effects for spectroscopic constants of alkali fluorides XF (X = K, Rb, Cs)
     Chemical Physics Letters, vol. 255, no. 4-6, pp. 274–280, 1996
111. An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree-Fock study of lithium hydride
     Chemical Physics Letters, vol. 262, no. 3-4, pp. 213–218, 1996
112. Journal of the American Chemical Society, vol. 117, no. 24, pp. 6597–6598, 1995
113. 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
     The Journal of Chemical Physics, vol. 102, no. 5, p. 2050, 1995
114. Ab initio energy-adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities
     The Journal of Chemical Physics, vol. 102, no. 22, p. 8942, 1995
115. Correlation effects in ionic crystals: The cohesive energy of MgO
     Physical Review B, vol. 52, no. 7, pp. 4842–4848, 1995
116. Inorganic Chemistry, vol. 33, no. 10, pp. 2122–2131, 1994
117. Journal of Physical Chemistry, vol. 97, no. 22, pp. 5852–5859, 1993
118. On the dipole moment of PbO
     The Journal of Chemical Physics, vol. 99, no. 5, p. 3614, 1993
119. Ab initio pseudopotential study of Yb and YbO
     The Journal of Chemical Physics, vol. 97, no. 2, p. 1162, 1992
120. Journal of the American Chemical Society, vol. 114, no. 19, pp. 7518–7527, 1992
121. Journal of the American Chemical Society, vol. 114, no. 21, pp. 8202–8208, 1992
122. Langmuir, vol. 7, no. 1, pp. 116–125, 1991
123. Ground state calculations of di-p-cyclooctatetraene cerium
     The Journal of Chemical Physics, vol. 94, no. 4, p. 3011, 1991
124. Anomalous high gold-metal bond stabilities: Relativistic configuration-interaction calculations for AuLa and AuLu
     Physical Review A, vol. 43, no. 3, pp. 1644–1647, 1991
125. Relativistic effects in gold chemistry. I. Diatomic gold compounds
     The Journal of Chemical Physics, vol. 91, no. 3, p. 1762, 1989