Author Publications

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Number of items: 50.

2000

Vries, R.Y. de and Feil, D. and Tsirelson, V.G. (2000) Extracting charge density distributions from diffraction data: a model study on urea. Acta crystallographica Section B: Structural science, 56 (1). pp. 118-123. ISSN 0108-7681

1999

Suponitsky, Kyrill Yu. and Tsirelson, Vladimir G. and Feil, Dirk (1999) Electron-density-based calculations of intermolecular energy: case of urea. Acta crystallographica Section A: Foundations of crystallography, 55 . pp. 821-827. ISSN 01087673

Zavodnik, Valery and Stash, Adam and Tsirelson, Vladimir and Vries, Roelof de and Feil, Dirk (1999) Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results. Acta Crystallographica Section B: Structural Science, 55 . pp. 45-54. ISSN 0108-7681

1998

Tsirelson, V.G. and Asilov, A.S. and Abramov, Yu. A. and Belokoneva, E.L. and Kitaneh, R. and Feil, D. (1998) X-ray and Electron Diffraction Study of MgO. Acta crystallographica Section B: Structural science, 54 . pp. 8-17. ISSN 0108-7681

1996

Vries, R.Y. de and Briels, W.J. and Feil, D. (1996) Critical Analysis of Non-Nuclear Electron-Density Maxima and the Maximum Entropy Method. Physical Review Letters, 77 (9). pp. 1719-1711. ISSN 0031-9007

Vries, R.Y. de and Briels, W.J. and Feil, D. and Velde, G. te and Baerends, E.J. (1996) Charge density study with the Maximum Entropy Method on model data of silicon. A search for non-nuclear attractors. Canadian Journal of Chemistry, 76 (6). pp. 1054-1058. ISSN 0008-4042

1995

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

Palys, Barbara J. and Ham, Dirk M.W. van den and Briels, Wim and Feil, Dirk (1995) Resonance Raman spectra of phthalocyanine monolayers on different supports. A normal mode analysis of zinc phthalocyanine by means of the MNDO method. Journal of Raman Spectroscopy, 26 (1). pp. 63-76. ISSN 0377-0486

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

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

Vries, R.Y. de and Briels, W.J. and Feil, D. (1994) Novel treatment of the experimental data in the application of the maximum-entropy method to the determination of the electron-density distribution from X-ray experiments. Acta crystallographica Section A: Foundations of crystallography, 50 . pp. 383-391. ISSN 0108-7673

1993

Leuwerink, F.T.H. and Harkema, S. and Briels, W.J. and Feil, D. (1993) Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database. Journal of Computational Chemistry, 14 (8). pp. 899-906. ISSN 0192-8651

1992

Boek, E.S. and Briels, W.J. and Eerden, J. van and Feil, D. (1992) Molecular-dynamics simulations of interfaces between water and crystalline urea. Journal of Chemical Physics, 96 (9). pp. 7010-7018. ISSN 0021-9606

Bruning, W. and Feil, D. (1992) Modeling the diffraction process of molecular crystals: computation of X-ray scattering intensities from ab initio electron densities. Acta crystallographica Section A: Foundations of crystallography, 48 . pp. 865-872. ISSN 01087673

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

Palys, B.J. and Puppels, G.J. and Ham, D.M.W. van den 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

Smit, E. and Mulder, M.H.V. and Smolders, C.A. and Karrebeld, H. and Eerden, J. van and Feil, D. (1992) Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation. Journal of Membrane Science, 73 (2-3). pp. 247-257. ISSN 0376-7388

1991

Boek, E.S. and Feil, D. and Briels, W.J. and Bennema, P. (1991) From wave function to crystal morphology: application to urea and alpha-glycine. Journal of Crystal Growth, 114 (3). pp. 389-410. ISSN 0022-0248

Bruning, H. and Feil, D. (1991) Electrostatic interactions in host-guest complexes 2. Journal of Computational Chemistry, 12 (1). pp. 1-8. ISSN 0192-8651

1990

Eerden, J. van and Harkema, S. and Feil, D. (1990) Molecular-dynamics simulation of crystalline 18-crown-6: thermal shortening of covalent bonds. Acta crystallographica Section B: Structural science, 46 . pp. 222-229. ISSN 0108-7681

Feil, Dirk (1990) The electron density distribution in the hydrogen bond. A quantum chemical and crystallographic study. Journal of Molecular Structure, 237 . pp. 33-46. ISSN 0022-2860

1989

Eerden, J. van and Briels, W.J. and Harkema, S. and Feil, D. (1989) Potential of mean force by thermodynamic integration: molecular-dynamics simulation of decomplexation. Chemical Physics Letters, 164 (4). pp. 370-376. ISSN 0009-2614

Velders, G.J.M. and Feil, D. (1989) Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results. Acta crystallographica Section B: Structural science, 45 . pp. 359-364. ISSN 0108-7681

1988

Feil, D. (1988) The shielding of external electric fields in atoms revisited. Physics Letters A, 131 (2). pp. 101-102. ISSN 0375-9601

Groenen, L.C. and Verboom, W. and Nijhuis, W.H.N. and Reinhoudt, D.N. and Hummel, G.J. van and Feil, D. (1988) The tertiary amino effect in heterocyclic synthesis : mechanistic and computational study of the formation of six-membered rings. Tetrahedron, 44 (14). pp. 4637-4644. ISSN 0040-4020

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

Krijn, P.C.M. and Graafsma, H. and Feil, D. (1988) The influence of intermolecular interactions on the electron-density distribution. A comparison of experimental and theoretical results for a-oxalic acid dihydrate. Acta Crystallographica Section B: Structural Science, 44 . pp. 609-616. ISSN 0108-7681

1985

Baerends, E.J. and Vernooijs, P. and Rozendaal, A. and Boerrigter, P.M. and Krijn, M. and Feil, D. and Sundholm, D. (1985) Basis set effects on the electron density and spectroscopic properties of CO. Journal of Molecular Structure: THEOCHEM, 133 . pp. 147-159. ISSN 0166-1280

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

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

Feil, Dirk and Moss, Grant (1983) Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data. Acta Crystallographica Section A: Foundations of Crystallography, 39 (1). pp. 14-21. ISSN 0108-7673

1981

Moss, Grant and Feil, Dirk (1981) Electrostatic Molecular Interaction from X-ray Diffraction Data. I. Development of the Method; Test on Pyrazine. Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, 37 (3). pp. 414-421. ISSN 0567-7394

1980

Stewart, Robert F. and Feil, Dirk (1980) A theoretical study of elastic X-ray scattering. Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography, 36 . pp. 503-509. ISSN 05677394

1977

Bats, J.W. and Feil, D. (1977) The electron density distribution in CN−, LiCN and LiNC. The use of minimal and extended basis set SCF calculations. Chemical Physics, 26 (1). pp. 79-84. ISSN 0301-0104

Bats, J.W. and Feil, D. (1977) A comparison of the theoretical and experimental electron density distribution in the cyanide and thiocyanate group. Chemical Physics, 22 (2). pp. 175-181. ISSN 0301-0104

Beerlage, M.J.M. and Feil, D. (1977) A modified plane wave model for calculating UV photo-ionization cross-sections. Journal of Electron Spectroscopy and Related Phenomena, 12 (2). pp. 161-167. ISSN 0368-2048

Waal, B.W. van de and Feil, D. (1977) Comment on The crystal and molecular structure of phenothiazine, by J. J. H. McDowell. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 33 . pp. 314-315. ISSN 0567-7408

1976

With, G. de and Feil, D. (1976) A test on the statistics of derived intensities. Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography, 32 . pp. 1011-1013. ISSN 05677394

With, G. de 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

1975

Ham, D.M.W. van den and Beerlage, M. and Meer, D. van der and Feil, D. (1975) Photoelectron spectra of fluorine substituted diazanaphthalenes: “Even cases”. Journal of Electron Spectroscopy and Related Phenomena, 7 (1). pp. 33-43. ISSN 0368-2048

With, G. de and Feil, D. (1975) Molecular charge distribution of CO. Chemical Physics Letters, 30 (2). pp. 279-283. ISSN 0009-2614

With, G. de 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

1974

Ham, D.M.W. van den and Meer, D. van der and Feil, D. (1974) Photoelectron spectra of fluorine-substituted diazabenzenes. Journal of Electron Spectroscopy and Related Phenomena, 3 (6). pp. 479-487. ISSN 0368-2048

1973

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

1972

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

Adrian, H.W.W. and Feil, D. (1969) The structure of NH4F as determined by neutron and X-ray diffraction. Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography, 25 . pp. 438-444. ISSN 05677394

Groenewegen, P.P.M. and Feil, D. (1969) Molecular form factors in X-ray crystallography. Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, 25 . pp. 444-450. ISSN 0567-7394

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

1968

Feil, D. and Song Loong, W. (1968) The crystal structure of thiourea nitrate. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 24 . pp. 1334-1339. ISSN 0567-7408

This list was generated on Wed Sep 17 05:34:35 2014 CEST.