Research Group: Computational Chemistry

2004

Mirkhani, Valiollah and Harkema, Sybolt and Kia, Reza (2004) Bis[N,N'-bis(diphenylmethylene)ethylenediamine-2N,N']copper(I) dichlorocuprate(I). Acta Crystallographica Section C: Crystal structure communications, 60 (7). m343-m344. ISSN 0108-2701

2001

Tepper, Harke Lucas (2001) Molecular dynamics of crystal growth and transport in zeolites : in search of the macroscopic limit. thesis.

2000

Akkermans, Reinier Louis Cornelis (2000) Molecular dynamics of polymer melts-Simulation of growth and coarse-grained modeling. thesis.

1999

Hoef van der, Martin A. and Madden, Paul A. (1999) Three-body dispersion contributions to the thermodynamic properties and effective pair interactions in liquid argon. Journal of Chemical Physics, 111 (4). pp. 1520-1526. ISSN 0021-9606

1998

Graafsma, H. and Souhassou, M. and Puig-Molina, A. and Harkema, S. and Kvick, A. and Lecomte, C. (1998) Towards extinction-free experimental diffraction data on Al2O3. Acta Crystallographica Section B: Structural Science, 54 (2). pp. 193-195. ISSN 0108-7681

1995

Varnek, A.A. and Wipff, G. and Glebov, A.S. and Feil, D. (1995) An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations. Journal of Computational Chemistry, 16 (1). pp. 1-19. ISSN 0192-8651

Bursi, R. and Lankhorst, M. and Feil, D. (1995) Uncoupled Hartree-Fock calculations of the polarizability and hyperpolarizabilities of nitrophenols. Journal of Computational Chemistry, 16 (5). pp. 545-562. ISSN 0192-8651

1994

Poorthuis, G.H.A. and Feil, D. (1994) Bonded hydrogen and hydrogen bonding in reciprocal space. Simulation of diffraction by a water molecule and dimer. Journal of Molecular Structure: THEOCHEM, 314 (1-2). pp. 155-167. ISSN 0166-1280

1993

Biloul, A. and Coowar, F. and Contamin, O. and Scarbeck, G. and Savy, M. and Ham van den, D. and Riga, J. and Verbist, J.J. (1993) Oxygen reduction in an acid medium : electrocatalysis by CoNPc(1,2) impregnated on a carbon black support; effect of loading and heat treatment. Journal of Electroanalytical Chemistry, 1-2 (350). pp. 189-204. ISSN 1572-6657

1992

Biloul, A. and Contamin, O. and Scarbeck, G. and Savy, M. and Ham van den, D. and Riga, J. and Verbist, J.J. (1992) Oxygen reduction in acid media: effect of iron substitution by cobalt on heat-treated naphthalocyanine impregnations supported on preselected carbon blacks. Journal of Electroanalytical Chemistry, 335 (1-2). pp. 163-186. ISSN 1572-6657

Biloul, A. and Coowar, F. and Contamin, O. and Scarbeck, G. and Savy, M. and Ham van den, D. and Riga, J. and Verbist, J.J. (1992) Oxygen reduction in acid media: influence of the heat treatment on the FeNPc(1–20 isomer mixture impregnated on carbon blacks and active charcoals. Journal of Electroanalytical Chemistry, 328 (1-2). pp. 219-232. ISSN 1572-6657

Palys, B.J. and Puppels, G.J. and Ham van den, D.M.W. and Feil, D. (1992) Raman spectra of zinc phthalocyanine monolayers adsorbed on glassy carbon and gold electrodes by application of a confocal Raman microspectrometer. Journal of Electroanalytical Chemistry, 326 (1-2). pp. 105-112. ISSN 1572-6657

Feil, Dirk (1992) The molecular electron density distribution meeting place of X-ray diffraction and quantum chemistry intermediate - between theory and experiment. Journal of Molecular Structure: THEOCHEM, 255 . pp. 221-239. ISSN 0166-1280

1991

Coowar, F. and Contamin, O. and Savy, M. and Scarbeck, G. and Ham van den, D. and Riga, J. and Verbist, J.J. (1991) O2 electrocatalysis in acid media on iron naphthalocyanine impregnations. Effect of nitric acid treatment on different carbon black supports. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, 282 (1-2). pp. 141-159. ISSN 0022-0728

1990

Biloul, A. and Coowar, F. and Contamin, O. and Scarbeck, G. and Savy, M. and Ham van den, D. and Riga, J. and Verbist, J.J. (1990) Oxygen reduction in acid media on supported iron naphthalocyanine: Effect of isomer configuration and pyrolysis. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, 289 (1-2). pp. 189-201. ISSN 0022-0728

1988

Krijn, M.P.C.M. and Feil, D. (1988) Accuracy of various approximations to exchange and correlation for the electron density distribution in atoms and small molecules. Chemical Physics Letters, 150 (1-2). pp. 45-54. ISSN 0009-2614

1987

Eerden van, J. and Klooster, W.T. and Harkema, S. and Staveren van, C.J. and Reinhoudt, D.N. (1987) Structure of 2,6-pyrido-18-crown-6-guanidinium perchlorate-deuterochloroform. Acta Crystallographica Section C: Crystal structure communications, 43 (12). pp. 2453-2455. ISSN 0108-2701

Eerden van, J. and Roos, A. and Harkema, S. and Grootenhuis, P.D.J. and Reinhoudt, D.N. (1987) Structure of dibenzo-54-crown-18. Acta Crystallographica Section C: Crystal structure communications, 43 (4). pp. 799-801. ISSN 0108-2701

1986

Eerden van, J. and Harkema, S. and Sudhölter, E.J.R. (1986) A ternary complex of 1,3-xylyl-18-crown-5, tert-butylammonium perchlorate and dichloromethane. Acta Crystallographica Section C: Crystal structure communications, 42 (2). pp. 201-203. ISSN 0108-2701

1984

Coppens, Philip and Dam, J. and Harkema, S. and Feil, D. (1984) Project on comparison of structural parameters and electron density maps of oxalic acid dihydrate. Acta Crystallographica Section A: Foundations of Crystallography, 40 . pp. 184-195. ISSN 0108-7673

Harkema, S. and Brake, J.H.M. and Helmondt, R.B. (1984) Structure of Urea-Oxalic Acid (1/1), CH4N 2 O.C2H204, Determined by Neutron Diffraction. Acta Crystallographica Section C: Crystal structure communications, 40 (10). pp. 1733-1734. ISSN 0108-2701

1983

Dam, J. and Harkema, S. and Feil, D. (1983) The electron density of a-Oxalic acid dihydrate at 100 K by X-ray diffraction: a contribution to the IUCr Commission on Charge, Spin and Momentum Densities project on the accurate determination of electron densities. Acta Crystallographica Section B: Structural Science, 39 (6). pp. 760-768. ISSN 0108-7681

1982

Uiterwijk, Jos W.H.M. and Harkema, Sybolt and Reinhoudt, David N. and Daasvatn, Kari and Hertog Jr. den, Herman J. and Geevers, Jan (1982) Complexes of Crown Ethers with Uronium Salts: Preparation and Crystal Structure of [18]Crown-6 Uronium Nitrate (1/1) and Benzo[27]crown-9 Uronium Perchlorate (1/1). Angewandte Chemie, International Edition in English, 21 (6). pp. 450-451. ISSN 0570-0833

Uiterwijk, J.W.H.M. and Harkema, S. and Hummel van, G.J. and Geevers, J. and Reinhoudt, D.N. (1982) S-tert-Butylthiouronium perchlorate-1,4,7,10,13,16-hexaoxacyclooctadecane (2:1). Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 38 (6). pp. 1862-1864. ISSN 0567-7408

1980

Harkema, S. and Hummel van, G.J. and Gaymans, R.J. (1980) N,N'-Tetramethylenedibenzamide (TMDB). Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 36 (12). pp. 3182-3184. ISSN 0567-7408

1979

Harkema, S. and Brake, J.H.M. and Meutstege, H.J.G. (1979) The crystal structure and thermal expansion of two modifications of N-methylurea-oxalic acid (2:1). Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 35 (9). pp. 2087-2093. ISSN 0567-7408

1978

Harkema, S. (1978) 3,5-Dichloro-4 H- 1,2,6-thiadiazin-4-one. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 34 (9). pp. 2927-2928. ISSN 0567-7408

1977

Harkema, S. and Gaymans, R.J. (1977) N,N'-(p-Phenylene)dibenzamide (PPDB). Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 33 (11). pp. 3609-3611. ISSN 0567-7408

With de, G. and Harkema, S. (1977) Structure and charge distribution of oxamide as determined from high-order X-ray data. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 33 (8). pp. 2367-2372. ISSN 0567-7408

1976

With de, G. and Harkema, S. and Feil, D. (1976) Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 32 (12). pp. 3178-3185. ISSN 0567-7408

Huiszoon, C. (1976) The crystal and molecular structure of 1,3-diazanaphthalene. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 32 . pp. 998-1003. ISSN 0567-7408

1975

With de, G. and Feil, D. and Baerends, E.J. (1975) Charge distribution in the nitrate ion. Chemical Physics Letters, 34 (3). pp. 497-499. ISSN 0009-2614

Ham van den, D.M.W. (1975) Preparation of hexafluoro-1,8- and -2,7-naphthyridine. Journal of Fluorine Chemistry, 5 (6). pp. 537-544. ISSN 0022-1139

1973

Enders-Beumer, A. and Harkema, S. (1973) The crystal structure of lithium formate monohydrate. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 29 (4). pp. 682-685. ISSN 0567-7408

Ru van, C. and Feil, D. (1973) The molecular and crystal structure of (+)-mianserin hydrobromide. Tetrahedron, 29 (13). pp. 1891-1893. ISSN 0040-4020

1972

Huiszoon, C. and Waal van de, B.W. and Egmond van, A.B. and Harkema, S. (1972) The crystal and molecular structure of 2,3-diazanaphthalene. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 28 (11). pp. 3415-3419. ISSN 0567-7408

Harkema, S. and Bats, J.W. and Weyenberg, A.M. and Feil, D. (1972) The crystal structure of urea oxalic acid (2:1). Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 28 (5). pp. 1646-1648. ISSN 0567-7408

1971

Groenewegen, P.P.M. and Zeevalkink, J. and Feil, D. (1971) X-ray scattering and the chemical bond in N2 and CN. Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, 27 . pp. 487-491. ISSN 0567-7394

1969

Harkema, S. and Feil, D. (1969) The crystal structure of urea nitrate. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 25 (3). pp. 589-591. ISSN 0567-7408