1. P. J. A. Ruttink & J. H. van Lenthe
The Optimization of MCSCF functions by Application of the Generalized Brillouin Theorem. The LiH2 Potential Energy Surface
Theoret. Chim. Acta (Berl.) 44, 97-107 (1977) (PDF)

2. J. H. van Lenthe & P. J. A. Ruttink
Ab Initio Calculation on the three lowest states of HO2+
Chem. Phys. Lett. 56, 20-24 (1978) (PDF)

3. J. H. van Lenthe
MCSCF Methods based upon The Generalized Brillouin Theorem, Theory and applications
Thesis (Utrecht University,1979)

4. J. H. van Lenthe & J. L. M. Smits
MCSCF and CI calculations of the dipole moment of cyclopropene
Recl. Trav. Chim. Pays-Bas 99, 130-131 (1980) ( PDF)

5. G. G. Balint-Kurti, J. H. van Lenthe, R. Saktreger & L. Eno
EDWIN - a program for calculating inelastic molecular collision cross sections using the exponential distorted wave and related approximate methods
Comput. Physics Comm. 19, 359-375 (1980) (PDF)
PDF

6. J. H. van Lenthe & G. G. Balint-Kurti
The Valence-Bond SCF (VB SCF) method. Synopsis of theory and test calculation of OH Potential Energy curve.
Chem. Phys. Lett. 76, 138-142 (1980) (PDF)

7. P. J. A. Ruttink & J. H. van Lenthe
On the Application of MCSCF models for the calculation of spectroscopic constants for several low lying states of O2+
J.Chem.Phys. 74, 5785-5793 (1981) ( PDF)

8. J. H. van Lenthe & P. J. A. Ruttink
A MCSCF program employing the Generalized Brillouin Theorem
in: Proceedings of Recent Developments and Applications of Multi Configuration Hartree-Fock methods, College Station, Texas, U.S.A.
NRCC Proceedings 10 62-64 (1981) ( PDF)

9. J. H. van Lenthe & G. G. Balint-Kurti
The optimisation of the non-orthogonal orbitals in a general Valence-Bond wavefunction - the VBSCF method
in: Proceedings of Recent Developments and Applications of Multi Configuration Hartree-Fock methods, College Station, Texas, U.S.A.
NRCC Proceedings 10 65-66 (1981) ( PDF)

10. J. H. van Lenthe, F. B. van Duijneveldt & M. M. M. van Schaik
Hartree Fock and MCSCF Calculations on the Cis-Trans Isomerism of Formic Acid
J. Mol. Struct 88, 333-341 (1982) (PDF)

11. J. H. van Lenthe & G. G. Balint-Kurti
The Valence Bond Self Consistent Field method (VB-SCF) : Theory and test calculations
J. Chem. Phys. 78, 5699 - 5713 (1983) ( PDF)

12. V. R. Saunders & J. H. van Lenthe
The Direct CI method, A detailed analysis
Mol. Phys. 48, 923-954 (1983) (PDF)
(The Comment on this by H.F.SchaeferIII)

13. J. H. van Lenthe & F. B. van Duijneveldt
Ab Initio Calculations on the He-O2 Potential Energy Surface. Hartree Fock Instability of O2.
J. Chem. Phys. 81, 3168-3173 (1984) ( PDF)

14. G. Chalasinski, J. H. van Lenthe & Th.P.Groen
An analysis of the Partial Wave Expansion of the Dispersion Energy for Ne2
Chem. Phys. Lett. 110, 369-374 (1984) (PDF)

15. A. L. G. van den Eeden, J. H. Sluyters & J. H. van Lenthe
The Metal side of the Electrical Double Layer at the Metal/Electrolyte Interface. An Ab Initio Quantumchemical cluster study
J. Electroanal. Chem. 171, 195-217 (1984) (PDF)

16. J. H. van Lenthe, T. van Dam, F. B. van Duijneveldt & L. M. J. Kroon-Batenburg
Ab Initio Calculations on Weakly Bonded Systems
Faraday Symp. Chem. Soc. 19, 125-135 (1984) ( PDF)

17. J. H. van Lenthe
Quantum Chemistry Codes on Dutch Supercomputers
Supercomputer 5, 33 - 41 (1985) ( PDF)

18. M. Gutowski, J. H. van Lenthe, J. Verbeek, F. B. van Duijneveldt & G. Chalasinski
The Basis Set Superposition Error in Correlated Electronic Structure Calculations
Chemical Physics Letters 124, 370 - 375 (1986) (PDF)

19. A. L. G. van den Eeden, J. H. Sluyters & J. H. van Lenthe
Quantum Chemical Calculations on the Electrical Double Layer at the Metal/Vacuum Interface.
Part I. Hartree-Fock Cluster Descriptions

Journal of Electroanalytical Chemistry 208, 243 - 255 (1986) (PDF)

20. A. L. G. van den Eeden, J. H. Sluyters & J. H. van Lenthe
Quantum Chemical Calculations on the Electrical Double Layer at the Metal/Vacuum Interface.
Part II. Properties of Single Crystal Surfaces.

Journal of Electroanalytical Chemistry 208, 257 - 271 (1986) (PDF)

21. M. Gutowski, J. Verbeek, J. H. van Lenthe & G. G. Chalasinski
The impact of higher order polarization functions on second-order dispersion energy. Partial wave expansion and damping phenomenon for He2
Chem. Phys. 111, 271- 283 (1987) (PDF)

22. M. F. Guest, R. J. Harrison, J. H. van Lenthe & L. C. H. van Corler
Computational chemistry on the FPS-X64 scientific computers. Experience on single- and multi-processor systems
Theoretica Chimica Acta (Berl.) 71, 117-148 (1987) (PDF)

23. J. Verbeek, J. H. van Lenthe, P. J. J. A. Timmermans, A. Mackor & P. H. M. Budzelaar
On the existence of Trans-Cyclohexene
J. Organ. Chem. 52, 2955-2957 (1987) (PDF)

24. J. H. van Lenthe, J. G. C. M. van Duijneveldt van de Rijdt & F. B. van Duijneveldt
Weakly Bonded Systems
in K. Lawley (ed.) Ab Initio Methods in Quantum Chemistry , Part II,
Adv. Chem. Phys. LXIX,521-566 (Wiley,Chichester,New York,1987) (PDF)

25. J. H. O. J. Wijenberg, J. H. van Lenthe, P. J. A. Ruttink, J. L. Holmes & P. C. Burgers
On the Dissociation Characteristics of H2C+OH Ions and their Participation in the H2-Catalysed Isomerisation of C+OH to HC+O
Intern. J. of Mass. Spectr. and Ion Proc. 77, 141-154 (1987) (PDF)

26. J. H. van Lenthe, R. J. Vos, J. G. C. M. van Duijneveldt van de Rijdt & F. B. van Duijneveldt
An Accurate Ab Initio calculation of the He2 potential curve
Chem. Phys. Lett. 143, 435-438 (1988) (PDF)

27. D. H. W. den Boer, J. H. van Lenthe & A. W. van der Made
Ab Initio calculation on oxomanganese porphine chloride; relevance to its oxidizing capacity
Recl. Trav. Chim.Pays-Bas. 107, 256-258 (1988) ( PDF)

28. R. Postma, S. P. van Helden, J. H. van Lenthe, P. J. A. Ruttink, J. K. Terlouw & J. L. Holmes
The [CH2= CHOH/H2O]+. system : A Theoretical Study of Distonic Ions, Hydrogen Bridged Ions and Ion-Dipole Complexes
Org. Mass Spectrom. 23, 503 (1988) ( PDF)

29. R. Postma, P. J. A. Ruttink, J. H. van Lenthe & J. K. Terlouw
The Role of Hydrogen-Bridged Radical Cations in the Dissociation of Ionized Glycolaldehyde [HOCH2CHO]+
Chemical Physics Letters 156, 245-250 (1989) (PDF)

30. W. H. Mulder, J.H.Sluyters & J. H. van Lenthe
On the contribution of the metal to the electrical double-layer capacity; Ab Initio model calculations on Lithium clusters
Journal of Electroanalytical Chemistry 261, 273-286 (1989) (PDF)

31. L. Koymans, J. H. van Lenthe, R. van de Straat, G. M. Donné-Op den Kelder & N.P.E.Vermeulen
A theoretical Study on the Metabolic Activation of Paracetamol by Cytochrome P-450: Indications for a Uniform Oxidation Mechanism
Chem. Res. Toxicol. 2, 60-66 (1989) (PDF)

32. R. J. Vos, F. B. van Duijneveldt & J. H. van Lenthe
Balance in interaction energy calculations
Counterpoise procedure in configuration space for the ICF method applied to the He-dimer

Mol. Phys. 67, 1011-1020 (1989) (PDF)

33. G. C. Groenenboom, J. H. van Lenthe & H. M. Buck
Semiclassical calculation of the vibrational structure of the B 1Bu Rydberg state of trans-di-imide from ab initio configuration interaction potential energy surfaces
Journal of Chemical Physics 91, 3027-3035 (1989) (PDF)

34. S. Harder, J. Boersma, L. Brandsma, J. A. Kanters, A. J. M. Duisenberg & J. H. van Lenthe
Isolation and Crystal Structure of a Presumed Intermediate in the Reaction of an Organolithium Compound with an Epoxide
Organometallics 9, 511-516 (1990) (PDF)

35. D. H. W. den Boer, A. W. van der Made, R. Zwaans & J. H. van Lenthe
Ab-Initio calculations on oxomanganese porphyrin chloride. II An explanation of its reactions with alkenes
Recueil des Traveaux Chimiques des Pays-Bas 109, 123-126 (1990) ( PDF)

36. M. F. Guest, J. H. van Lenthe & P. Sherwood
Concurrent Supercomputing at SERC Daresbury Laboratory
Supercomputer VII, 89-103 (1990) ( PDF)

37. L. Koymans, J. H. van Lenthe, G. M. Donné-Op den Kelder & N. P. E. Vermeulen
Mechanisms of Activation of Phenacetin to Reactive Metabolites by Cytochrome P-450:
A Theoretical Study Involving Radical Intermediates

Molecular Pharmacology 37, 452-460 (1990) (PDF)

38. R. J. Vos, J. H. van Lenthe & F. B. van Duijneveldt
Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer
J.Chem.Phys. 93, 643-651 (1990) (PDF)

39. J. H. van Lenthe & P. Pulay
A Space-Saving Modification of Davidson's Eigenvector Algorithm
J. Comput. Chem. 11, 1164-1168 (1990) ( PDF)

40. M. R. Linschoten, G. W. Klein Kranenbarg, S. J. de Kimpe, J. Wilting, L. H. M. Janssen & J. H. van Lenthe
A Computer Modelling Study of Hydrogen Bonds in Ligand-b-Adrenoceptor complexes: Its Implications in the Deduction of a Receptor Map
Journal of Molecular Structure 237, 339-354 (1990) (PDF)

41. P. R. Surján, P. Császár, R. A. Poirier & J. H. van Lenthe
Perturbation Theoretical vs. Supermolecular Calculations on Intermolecular Interactions
Acta Physica Hungarica 67, 387-400 (1990) (PDF )

42. J. Verbeek & J. H. van Lenthe
On the Evaluation of Non-Orthogonal Matrix Elements
Journal of Molecular Structure (Theochem) 229, 115-137 (1991) (PDF)

43. P. J. A. Ruttink, J. H. van Lenthe, R. Zwaans & G. C. Groenenboom
Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation.
Journal of Chemical Physics 94, 7212-7220 (1991) (PDF)

44. J. H. van Lenthe, J. Verbeek & P. Pulay
Convergence and efficiency of the valence bond self-consistent field method
Molecular Physics 73, 1159-1170 (1991) (PDF)

45. J. Verbeek & J. H. van Lenthe
The Generalized Slater-Condon Rules
International Journal of Quantum Chemistry 15, 201-210 (1991) ( PDF)

46. S. Harder, J. Boersma, L. Brandsma, J. A. Kanters, A. J. M. Duisenberg & J. H. van Lenthe
Crystal Structure of trimeric (2,6-DI-tert-butoxy-phenyl)lithium
Organometallics 10, 1623-1627 (1991) (PDF)

47. S. Harder, L. Brandsma, J. A. Kanters, A. J. M. Duisenberg & J. H. van Lenthe
The structure of 2-(diphenylphosphino)phenyllithium: the significance of P-Li bonding
Journal of Organometallic Chemistry 420, 143-154 (1991) (PDF)

48. L. Koymans, M. R. Linschoten, J. Wilting, L. H. M. Janssen & J. H. van Lenthe
MEP-surfaces as indicators for b2-adrenergic activity
Molecular Neuropharmacology 1, 149-154 (1991) (PDF)

49. D. J. M. Burkhard, B. H. W. S. de Jong, A. J. H. M. Meyer & J. H. van Lenthe
H6Si2O7: Ab Initio molecular orbital calculations show two geometric conformations
Geochimica et Cosmochimica Acta 55, 3453 (1991) (PDF)

50. L. Koymans, G. Donné-Op den Kelder & J. H. van Lenthe
Quantum chemical calculations on the metabolic activation of paracetamol
Supercomputer 49, 17-22 (1992) (PDF)

51. M. F. Guest, P. Sherwood & J. H. van Lenthe
Parallelism in Computational Chemistry .1. Hypercube-Connected Multicomputers
Theoretica Chimica Acta (Berl.) 84, 423-441 (1993) (PDF)


52. M. Gutowski, J. G. C. M. van Duijneveldt van de Rijdt, J. H. van Lenthe & F. B. van Duijneveldt
Accuracy of the Boys and Bernardi Function Counterpoise Method
Journal of Chemical Physics 98, 4728-4738 (1993) (PDF)

53. L. M. H. Koymans, W. M. P. B. Menge, J. H. van Lenthe, G. M. D. O. Denkelder, J. M. Te Koppele & N. P. E. Vermeulen
A Theoretical Study on the Oxidative Metabolism of 4-Chloroacetanilide by Cytochrome P450 - Alternative Mechanisms for Migration of 4-Substituents During Enzymatic Oxidation
Recueil des Traveaux Chimiques des Pays-Bas 112, 186-190 (1993) (PDF)

54. C. P. Byrman, J. H. van Lenthe & J. Verbeek
Spin-projected Extended Hartree-Fock using a Valence Bond approach
Theoretica Chimica Acta (Berl.) 86, 129-136 (1993) (PDF)

55. V. Balasubramanian, G. G. Balint-Kurti & J. H. van Lenthe
Computation of Inelastic Rotational Rates and Collision Cross-sections for Astrophysically Important Systems: H2 + H2O and the Water Maser.
Journal of the Chemical Society Faraday Transactions 89, 2239-2253 (1993) (PDF)

56. S. Harder, J. H. van Lenthe, N. J. R. van Eikema Hommes & P. von Ragué Schleyer
Nucleophylic Ring Opening of Epoxides by Organolithium Compunds: Ab Initio Mechanisms
Journal of the American Chemical Society 116, 2508-2514 (1994) (PDF)

57. P. C. Hiberty, S. Humbel, C. P. Byrman & J. H. van Lenthe
Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F-2 and FH
Journal of Chemical Physics 101, 5969-5976 (1994) (PDF)

58. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt & J. H. van Lenthe
State of the Art in Counterpoise Theory
Chem. Rev. 94, 1873-1885 (1994) (PDF)

59. P. H. M. Budzelaar & J. H. van Lenthe
An Introduction to Quantumchemical Organometallic Chemistry
in P. W. N. M. van Leeuwen, K. Moromuma and J. H. van Lenthe (ed.) Theoretical Aspects of Homogeneous Catalysis
Applications of Ab Initio Molecular Orbital Theory
,
Catalysis by Metal Complexes 18,3-13 (Kluwer Academic Publishers,Dordrecht/Boston/London,1995) ( PDF)

60. R. Zwaans, J. H. van Lenthe & D. H. W. den Boer
A Study on Possible Intermediates in the Epoxidation of Ethene Catalysed by Manganese(III)-chloro-porphyrin
in P. W. N. M. van Leeuwen, K. Moromuma and J. H. van Lenthe (ed.) Theoretical Aspects of Homogeneous Catalysis
Applications of Ab Initio Molecular Orbital Theory
,
Catalysis by Metal Complexes 18,197-214 (Kluwer Academic Publishers,Dordrecht/Boston/London,1995) ( PDF)

61. M. J. de Groot, G. M. Donné - Op den Kelder, J. N. M. Commandeur, J. H. van Lenthe & N. P. E. Vermeulen
Metabolite Predictions for Para-Substituted Anisoles Based on Ab Initio Complete Active Space Self-Consistent Field Calculations
Chem. Res. Toxicol. 8, 437-443 (1995) (PDF)

62. T. van Mourik & J. H. van Lenthe
Benchmark full configuration interaction calculations on the helium dimer
Journal of Chemical Physics 102, 7479-7483 (1995) (PDF)

63. R. Zwaans, J. H. van Lenthe & D. H. W. den Boer
Ab initio calculations on first-row transition metal porphyrins .1. Geometrical details, charge distributions and the effects of additional charge
Journal of Molecular Structure (Theochem) 339, 153-160 (1995) (PDF)

64. S. Faas, J. G. Snijders, J. H. van Lenthe, E. van Lenthe & E. J. Baerends
The ZORA formalism applied to the Dirac-Fock equation
Chemical Physics Letters 246, 632-640 (1995) (PDF)

65. C. P. Byrman & J. H. van Lenthe
A Valence Bond Study of the Oxygen Molecule
International Journal of Quantum Chemistry 58, 351-360 (1996) (PDF)

66. F. J. Hoogesteger, J. H. van Lenthe & L. W. Jenneskens
Assignment of the two lowest valence transitions of 1,1'-bicyclohexylidene: an ab initio MRD-CI investigation
Chemical Physics Letters 259, 178-184 (1996) (PDF)

67. R. Zwaans, J. H. van Lenthe & D. H. W. Denboer
Ab initio calculations on first-row transition metal porphyrins .2. Ground state spin multiplicities, calculated ionisation potentials and electron affinities and their relation to catalytic activity
Journal of Molecular Structure (Theochem) 367, 15-24 (1996) (PDF)

68. H. J. J. van Dam, J. H. van Lenthe, G. L. G. Sleijpen & H. A. van Der Vorst
An improvement of Davidson's Iteration method. Applications to MRCI and MRCEPA Calculations
Journal of Computational Chemistry 17, 267-272 (1996) (PDF)

69. P. H. J. Nederkoorn, J. H. van Lenthe, H. van der Goot, G. M. Donne-Op den Kelder & H. Timmerman
The agonistic binding site at the histamine H2 receptor. I. Theoretical investigations of histamine binding to an oligopeptide mimicking a part of the fifth transmembrane a-helix
Journal of computer-aided molecular design 10, 461-478 (1996) (PDF)

70. H. J. J. van Dam & J. H. van Lenthe
Convergence behaviour of multireference perturbation theory: an indicator
Molecular Physics 90, 1007-1012 (1997) (PDF)

71. W. F. Nieuwenhuizen, A. van der Kerk - van Hoof, J. H. van Lenthe, R. C. van Schaik, K. Versluis, G. A. Veldink & J. F. G. Vliegenthart
Lipogenase is irreversibly inactivated by the hydroperoxides formed from Enynonic analogues of Linoleic Acid
Biochemistry 36, 4480-4488 (1997) (PDF)

72. W. F. Nieuwenhuizen, J. H. van Lenthe, E. J. Blomsma, A. van der Kerk - van Hoof, G. A. Veldink & J. F. G. Vliegenthart
Chemical and Quantummechanical studies of the free redical C-C bond formation in the Lipoxygenase-catalysed dimerisation of Octadeca-9,12-Diynoic Acid
Free Radical Biology & Medicine 22, 1101-1108 (1997) (PDF)

73. T. van Mourik, R. Vos, J. Van Lenthe & F. Van Duijneveldt
Removal of dependencies from nearly complete basis sets : calculations on the helium dimer
International Journal of Quantum Chemistry 63, 805-815 (1997) (PDF)

74. R. W. A. Havenith, J. H. van Lenthe, L. W. Jenneskens & F. J. Hoogesteger
The lowest valence transitions of 1,1'-bicyclohexylidene and 1,1';4',1'-tercyclohexylidene. An ab initio MRDCI study
Chemical Physics 225, 139-152 (1997) (PDF)

75. R. W. A. Havenith, L. W. Jenneskens & J. H. van Lenthe
The effect of syn-anti isomerism on the lowest valence transitions of 1,1'-bicyclohexylidene. An ab initio MRDCI investigation
Chemical Physics Letters 282, 39-48 (1998) (PDF)

76. F. Dijkstra & J. H. van Lenthe
On the Rapid Evaluation of Cofactors in the Calculation of Nonorthogonal Matrix Elements
International Journal of Quantum Chemistry 67, 77-83 (1998) (PDF)

77. H. J. J. van Dam, J. H. van Lenthe & P. Pulay
The Size Consistency of Multi-Reference Møller-Plesset Perturbation Theory
Molecular Physics 93, 431-439 (1998) (PDF)

78. M. J. de Groot, R. W. A. Havenith, H. M. Vinkers, R. Zwaans, N. P. E. Vermeulen & J. H. van Lenthe
Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s
Journal of Computer-Aided Molecular Design 12, 183-193 (1998) (PDF)

79. J. H. van Lenthe & F. Dijkstra
The interacting correlated fragments method with non-orthogonal orbitals
Molecular Physics 96, 555-558 (1999) (PDF)

80. M. Sarobe, H. C. Kwint, T. Fleer, R. W. A. Havenith, L. W. Jenneskens, E. J. Vlietstra, J. H. van Lenthe & J. Wesseling
Flash Vacuum Thermolysis of Acenaphtho[1,2-a]acenaphthylene,Fluoranthene, Benzo[k]-, and Benzo[j]fluoranthene - Homolytic Scission of Carbon-Carbon Single Bonds of Internally Fused Cyclopenta Moieties at T 1100 ºC
Eur. J. Org. Chem. 1191-1200 (1999) (PDF)

81. H. J. J. van Dam, J. H. van Lenthe & P. J. A. Ruttink
Exact Size Consistency of Multireference Møller-Plesset Perturbation Theory
International Journal of Quantum Chemistry 72, 549-558 (1999) (PDF)

82. R. W. A. Havenith, H. J. J. van Dam, J. H. van Lenthe & L. W. Jenneskens
The excitation energies of 1,1'-bicyclohexylidene and 1,1':4',1"-tercyclohexylidene.
A comparison of multi-reference configuration interaction and perturbation theory approaches.

Chemical Physics 246, 49-56 (1999) (PDF)

83. F. Dijkstra & J. H. van Lenthe
Aromaticity of Bent Benzene Rings: A VBSCF Study
International Journal of Quantum Chemistry 74, 213-221 (1999) (PDF)

84. F. Dijkstra & J. H. van Lenthe
Gradients in Valence Bond theory
Chemical Physics Letters 310, 553-556 (1999) (PDF)

85. R. W. A. Havenith, L. W. Jenneskens & J. H. van Lenthe
Disrotatory versus conrotatory electrocyclic ring opening of Dewar benzene: The conrotatory pathway is preferred and does not involve trans-benzene
Journal of Molecular Structure (Theochem) 492, 217-224 (1999) (PDF)

86. S.Faas, J.G. Snijders and J.H. van Lenthe
Ab-Initio ZORA Calculations
Prog. Theor. Chem. Phys. 2, 251-261 (2000)
A. Hernandez-Laguna et al (eds)
Quantum Systems in Chemistry and Physics, Vol 1: Basic Problems and Model Systems , Granada, Spain 1998 pages 251-261.
Kluwer Academic Publishers, Dordrecht/Boston/London (2000) (PDF)

87. F. Dijkstra & J. H. van Lenthe
Gradients in valence bond theory
J. Chem. Phys. 113, 2100-2108 (2000) (PDF)

88. A. W. Marsman, R. W. A. Havenith, S. Bethke, L. W. Jenneskens, R. Gleiter, J. H. Van Lenthe, M. Lutz & A. L. Spek
Long-Range .sigma.-.pi. Interactions in Tetrahydro-4H-thiopyran End-Capped Oligo(cyclohexylidenes). Photo-Electron Spectroscopy, ab Initio SCF MO Calculations, and Natural Bond Orbital Analyses
J. Org. Chem. 65, 4584-4592 (2000) (PDF)

89. A. W. Marsman, R. W. A. Havenith, S. Bethke, L. W. Jenneskens, R. Gleiter & J. H. Van Lenthe
Through-bond orbital coupling in end-functionalized bicyclohexylidenes - photoelectron spectroscopy and Ab initio SCF - MO calculations
Eur. J. Org. Chem. 2629-2641 (2000) (PDF)

90. S. Faas, J. H. van Lenthe, A. C. Hennum & J. G. Snijders
An ab initio two-component relativistic method including spin-orbit coupling using the regular approximation
J. Chem. Phys. 113, 4052-4059 (2000) (PDF))

91. S. Faas, J. H. Van Lenthe & J. G. Snijders
Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers
Mol. Phys. 98, 1467-1472 (2000) (PDF)

92. J. H. van Lenthe, S. Faas & J. G. Snijders
Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach
Chem. Phys. Lett. 328, 107-112 (2000) (PDF)

93. W. Klopper, J. H. van Lenthe & A. C. Hennum
An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c2
J. Chem. Phys. 113, 9957-9965 (2000) (PDF)

94. F. Dijkstra & J.H. van Lenthe
Parallel valence bond
J. Comput. Chem. 22, 665-672 (2001) (PDF)

95. R. W. A. Havenith, J. H. van Lenthe, F. Dijkstra & L. W. Jenneskens
Aromaticity of Pyrene and Its Cyclopentafused Congeners-Resonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekul acue Resonance Structures
J. Phys. Chem. A 105, 3838-3845 (2001) (PDF)

96. P.H.M. Budzelaar, B. de Bruin, A.W. Gal, K. Wieghardt & J.H. van Lenthe
Metal-to-Ligand Electron Transfer in Diiminopyridine Complexes of Mn-Zn. A Theoretical Study.
Inorg. Chem. 40(18), 4649-4655 (2001) (PDF)

97. R.W.A. Havenith, J.H. van Lenthe & L.W. Jenneskens
Mobius aromaticity in small [n] trans-annulenes?
Int. J. Quantum Chem. 85(1), 52-60 (2001) (PDF)

98. R.W.A. Havenith, H. Jiao, L.W. Jenneskens, J.H. Van Lenthe, M. Sarobe, P. von Schleyer, M. Kataoka, A. Necula & L.T. Scott
Stability and Aromaticity of the Cyclopenta-Fused Pyrene Congeners
J.Am.Chem.Soc. 124(10): 2363-2370 (2002) (PDF)

99. J.H. van Lenthe, F. Dijkstra & R.W.A. Havenith TURTLE - A Gradient VBSCF Program, Theory and Studies of Aromaticity
in Valence Bond Theory, D.L. Cooper, Editor. Elsevier: Amsterdam. p. 79-116 (2002) (PDF)

100. J.H. van Lenthe, R.W.A. Havenith, F. Dijkstra & L.W. Jenneskens
1,3,5-Cyclohexatriene captured in computro; the importance of resonance.
Chem. Phys. Lett. 361(3-4): 203-208 (2002) (PDF)

101. F. De Proft, P. Von Rague Schleyer, J.H. Van Lenthe, F. Stahl & P. Geerlings
Magnetic properties and aromaticity of o-, m-, and p-benzyne.
Chemistry--A European Journal 8(15): 3402-3410 (2002) (PDF)

102. O.L.J. Gijzeman, A.J.M. Mens, J.H. van Lenthe, W.J. Mortier & B.M. Weckhuysen
The Effect of Chemical Composition and Structure on XPS Binding Energies in Zeolites.
Journal of Physical Chemistry B 107(3) 678-684 (2003) (PDF)

103. R.A. Rijkenberg, W.J. Buma, J.H. van Lenthe, L.W. Jenneskens & L.P. Schmal
Rydberg - valence interactions in monoolefins: Dispersing electronic properties in 1,1'-bicyclohexylidene.
ChemPhysChem 4(1) 97-101 (2003) (PDF)

104. E. de Wolf, A.J.M. Mens, O.L.J. Gijzeman, J.H. van Lenthe, L.W. Jenneskens, B.-J. Deelman & G. van Koten
1H,1H,2H,2H-Perfluoroalkyl-Functionalization of Ni(II), Pd(II), and Pt(II) Mono- and Diphosphine Complexes: Minimizing the Electronic Consequences for the Metal Center.
Inorganic Chemistry 42(6) 2115-2124 (2003) (PDF)

106. F. Dijkstra, J.H. Van Lenthe, R.W.A. Havenith & L.W. Jenneskens
Valence bond descriptions of benzene and cyclobutadiene and their counterparts with localized bonds.
International Journal of Quantum Chemistry, 91(4) 566-574 (2003) (PDF)

106. P.H.M. Budzelaar, J.J. Engelberts & J.H. van Lenthe,
Trends in Cyclopentadienyl-Main-Group-Metal Bonding.
Organometallics, 22(8) 1562-1576 (2003> (PDF)

107. H.M. Vinkers, M.R. De Jonge, F.F.D. Daeyaert, J. Heeres, L.M.H. Koymans, J.H. Van Lenthe, P.J. Lewi, H. Timmerman, K. Van Aken & P.A.J. Janssen,
SYNOPSIS: SYNthesize and OPtimize System in Silico.
Journal of Medicinal Chemistry, 46(13) 2765-2773 (2003) (PDF)

108. H.M. Vinkers, M.R. de Jonge, F.D. Daeyaert, J. Heeres, L.M.H. Koymans, J.H. van Lenthe, P.J. Lewi, H. Timmerman & P.A.J. Janssen,
Inhibition and substrate recognition - a computational approach applied to HIV protease.
Journal of Computer-Aided Molecular Design,17(9) 567-581 (2003) (PDF)

109. R.W.A. Havenith, J.J. Engelberts, P.W. Fowler, E. Steiner, J.H. van Lenthe & P. Lazzeretti,
Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts.
Physical Chemistry Chemical Physics,6(2) 289-294 (2004) (PDF)

110. R.W.A. Havenith & J.H. van Lenthe,
A valence bond study of the s and p aromatic species Al2-4.
Chemical Physics Letters,385(3,4) 198-201 (2004) (PDF)

111. J. Van den Broeke, J.J.H. Heeringa, A.V. Chuchuryukin, H. Kooijman, A.M. Mills, A.L. Spek, J.H. Van Lenthe, P.J.A. Ruttink, B.-J. Deelman& G. Van Koten,
Role of Cation-Anion Interactions in Ionic Complexes Containing [Pd{C6H3(CH2NMe2)2-2,6}(OH2)]+ and [{Pd(C6H3(CH2NMe2)2-2,6)}2(m-Cl)]+ Cations.
Organometallics,23(10) 2287-2294 (2004) (PDF)

112. J.H. Van Lenthe, D.H.W. Den Boer, R.W.A. Havenith, R. Schauer&& H.-C. Siebert,
Ab initio calculations on various sialic acids provide valuable information about sialic acid-specific enzymes.
Theochem,677(1-3) 29-37 (2004) (PDF)

113. O.L.J. Gijzeman, J.N.J. van Lingen, J.H. van Lenthe, S.J. Tinnemans, D.E. Keller& B.M. Weckhuysen,
A new model for the molecular structure of supported vanadium oxide catalysts.
Chemical Physics Letters,397(1-3) 277-281 (2004) (PDF)

114. M.F. Guest, I.J. Bush, H.J.J. Van Dam, P. Sherwood, J.M.H. Thomas, J.H. Van Lenthe, R.W.A. Havenith & J. Kendrick,
The GAMESS-UK electronic structure package: Algorithms, developments and applications.
Molecular Physics, 103(6-8) 719-747 (2005) (PDF)

115. R.W.A. Havenith, J.H. Van Lenthe & L.W. Jenneskens,
An ab Initio Valence Bond Study on Cyclopenta-Fused Naphthalenes and Fluoranthenes.
Journal of Organic Chemistry, 70(11) 4484-4489 (2005) (PDF)

116. A. Soncini, C. Domene, J.J. Engelberts, P.W. Fowler, A. Rassat, J.H. Van Lenthe, R.W.A. Havenith & L.W. Jenneskens,
A unified orbital model of delocalised and localised currents in monocycles, from annulenes to azabora-heterocycles.
Chemistry--A European Journal, 11(4) 1257-1266 (2005) (PDF)

117. J.J. Engelberts, R.W.A. Havenith, J.H. Van Lenthe, L.W. Jenneskens& P.W. Fowler,
The Electronic Structure of Inorganic Benzenes: Valence Bond and Ring-Current Descriptions.
Inorganic Chemistry,44(15) 5266-5272 (2005) (PDF)

118. P.J.A. Ruttink, J.H. Van Lenthe and P. Todorov,
Multireference coupled electron-pair approximations to the multireference coupled cluster method. The MR-CEPA1 method.
Molecular Physics, 103(18) 2497-2506 (2005) (PDF)

119. G.S.F. Dhont, J.H. van Lenthe, G.C. Groenenboom and A. van der Avoird,
Ab initio calculation of the NH(3S-)-NH(3S-) interaction potentials in the quintet, triplet, and singlet states.
Journal of Chemical Physics 123(18) 184302/1-184302/10 (2005) (PDF)

120. R.W.P. Wagemans J.H. van Lenthe, P.E. de Jongh, A.J. van Dillen and K.P. de Jong,
Hydrogen Storage in Magnesium Clusters: Quantum Chemical Study
Journal of the American Chemical Society 127(47 16675-16680 (2005) (PDF)

121. J.N.J. van Lingen, O.L.J. Gijzeman, B.M. Weckhuysen, and J.H. van Lenthe,
On the umbrella model for supported vanadium oxide catalysts.
Journal of Catalysis, 239(1) 34-41 (2006) (PDF)

122. J.H. van Lenthe, R. Zwaans, H.J.J. van Dam, and M.F. Guest,
Starting SCF calculations by superposition of atomic densities.
Journal of computational chemistry, 27(8) 926-32 (2006) (PDF)

123. R.W.A. Havenith, J.H. van Lenthe, C.A. van Walree, and L.W. Jenneskens,
Orbital interactions expressed in resonance structures: An approach to compute stabilisation of cyclobutanediyl diradicals.
Theochem, 763(1-3) 43-50 (2006). (PDF)

124. R. Broer and J.H.v. Lenthe, (eds)
International Journal of Quantum Chemistry, 106(12) (2006). Special issue in Memory of Jaap G. Snijders (PDF)
R. Broer and J.H.v. Lenthe,
In Memory of Jaap G. Snijders (1951-2003).
International Journal of Quantum Chemistry, 106(12) 2410-2411 (2006). (PDF)

125. J.H.v. Lenthe and J.N.J.v. Lingen,
Note on the Calculation of Analytical Hessians in the Zeroth-Order Regular Approximation (ZORA).
International Journal of Quantum Chemistry, 106(12) 2525-2528 (2006). (PDF)

126. H.J.J. van Dam, M.F. Guest, P. Sherwood, J.M.H. Thomas, J.H. van Lenthe, J.N.J. van Lingen, C.L. Bailey, and I.J. Bush,
Large scale electronic structure calculations in the study of the condensed phase.
Theochem, 771(1-3) 33-41 (2006). (PDF)

127 R.W.A. Havenith, J.H. van Lenthe, L.W. Jenneskens, and J.J. Engelberts,
On the interpretation of valence bond wavefunctions.
Faraday Discussions, 135 299-308 (2007). (PDF)

128 J.N.J. van Lingen,, O.L.J. Gijzeman, R.W.A. Havenith, and J.H. van Lenthe,
Determining the Structure of Silica-Supported Monomeric Vanadium Oxide Catalysts Based on Synthesis Method and Spectral Data from Theoretical Calculations.
Journal of Physical Chemistry C, 111(19) 7071-7077 (2007). (PDF)

129 R.W.A. Havenith, C.A. van Walree, A.W. Marsman, J.H. van Lenthe, and L.W. Jenneskens,
Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey.
Physical Chemistry Chemical Physics, 9(11) 1312-1317 (2007). (PDF)

130 C.A. van Walree, B.C. van der Wiel, L.W. Jenneskens, M. Lutz, A.L. Spek, R.W.A. Havenith, and J.H. van Lenthe,
On the Structure of Cross-Conjugated 2,3-Diphenylbutadiene.
Eur. J. Org. Chem., 4746 - 4751 (2007). (PDF)

131 M.R. de Jonge, H.M. Vinkers, J.H. van Lenthe, F. Daeyaert, I.J. Bush, H.J.J. van Dam, P. Sherwood, and M.F. Guest,
Ab initio potential grid based docking: from high performance computing to in silico screening.
IP Conference Proceedings, 940 (CompLife 2007) 168-178 (2007). (PDF)

132 P.D. Todorov, C. Koper, J.H. van Lenthe, and L.W. Jenneskens,
Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons.
Chemical Physics Letters, 454(1-3) 30-35 (2008). (PDF)

133 M. Zielinski and J.H. van Lenthe,
Spin Coupling and Resonance.
Journal of Physical Chemistry A, 112(50) 13197-13202 (2008). (PDF)

134. R.W.A. Havenith and J.H. Van Lenthe,
Delocalization in valence bond-hyperconjugation.
Int. J. Quantum Chem., 109(11) 2426-2429 (2009). (PDF)

135. S. Bonnet, J.H. van Lenthe, M.A. Siegler, A.L. Spek, G. van Koten, and R.J.M.K. Gebbink,
Bimetallic NCN-pincer ruthenium palladium complexes with 6-RuCp coordination: synthesis, x-ray structures, and catalytic properties.
Organometallics 28(7) 2325-2333 (2009). (PDF)

136. P.D. Todorov, L.W. Jenneskens, and J.H. van Lenthe,
Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion.
J. Chem. Phys., 132(3) 034504/1-034504/9 (2010). (PDF)

137. M. Zielinski, R.W.A. Havenith, L.W. Jenneskens and J.H. van Lenthe,
A comparison of approaches to estimate the resonance energy.
Theor. Chem. Acc.,127 19-25 (2010). (PDF)

138. S. Bonnet, M.A. Siegler, J.H. van Lenthe, M. Lutz, A.L. Spek, G. van Koten, and R.J.M. Klein Gebbink,
Ruthenium-to-Platinum Interactions in η6,η1 NCN-Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study. Eur.
J. Inorg. Chem., 2 4667-4677 (2010). (PDF)

139. M. Zielinski and J.H. van Lenthe,
Atoms in Valence Bond - AiVB. Synopsis and test results.
Chem. Phys. Lett. 500(1-3) 155-160 (2010). (PDF)

140. Z. Rashid and J.H. van Lenthe,
Generation of Kekule valence structures and the corresponding valence bond wave function.
J. Comput. Chem. 32(4) 696-708 (2011). (PDF)

141 S. Bonnet, J.H. van Lenthe, H.J.J. van Dam, G. van Koten, and R.J.M. Klein Gebbink,
SO2-binding properties of cationic 6,1-NCN-pincer arene ruthenium platinum complexes: spectroscopic and theoretical studies.
Dalton Transactions, 40(11) 2542-2548 (2011). (PDF)

142 R.E. Goldbach, I. Rodriguez-Garcia, J.H. van Lenthe, M.A. Siegler, and S. Bonnet,
N-Acetylmethionine and Biotin as Photocleavable Protective Groups for Ruthenium Polypyridyl Complexes.
Chemistry--A European Journal, 17(36) 9924-9929, S9924/1-S9924/21 (2011). (PDF)

143 C.A. van Walree, J.H. van Lenthe, and B.C.v.d. Wiel,
On the UV spectrum of cross-conjugated 2,3-diphenyl-1,3-butadiene.
Chem.Phys.Lett., 528 29-33 (2012). (PDF)

144 J.H. van Lenthe, H.B. Broer-Braam, and Z. Rashid,
On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory".
J. Comput. Chem 33(8) 911-913. (2012) (PDF)

145 Z. Rashid, J.H.v. Lenthe, and R.W.A. Havenith,
Resonance and Aromaticity: An Ab Initio Valence Bond Approach.i
Journal of Physical Chemistry A, 116 4778-4788 (2012). (PDF)

146 E. Molenbroek, N. Straathof, S. Dck, Z. Rashid, J.H.v. Lenthe, M. Lutz, A. Gandubert, R.J.M.K. Gebbink, L.D. Cola, and S. Bonnet,
Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement.
Dalton Trans. , 42 2973 (2013). (PDF)

147 Z. Rashid and J.H.v. Lenthe,
A quadratically convergent VBSCF method.
J. Chem. Phys., 138 54105-1 (2013). (PDF)