Výsledky vyhledávání - "H A J, Govers"

Molecular substitutional disorder in solid solutions of TTF-TCNQ and TSeF-TCNQ

Autor: H. A. J. Govers

Publikováno v: Lecture Notes in Physics ISBN: 9783540092414

Molecular substitutional order parameters were calculated for TTF1−xTSeFx-TCNQ ( x= 0, 0.5 and 1 ) at room temperature. A mean-field model was used in combination with the condition of thermodynamic stability. Intermolecular interactions were calcu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1499b736c42392cb50a2103bd06b2acc
https://doi.org/10.1007/3-540-09241-2_48

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Cytochrome P450cam-monoterpene interactions

Autor: A, Van Roon, J R, Parsons, H A J, Govers

Publikováno v: SAR and QSAR in environmental research. 16(4)

The use of the molecular mechanics AMBER force field (FF) to predict product profiles for the hydroxylation of the monoterpenes 1R-camphor, 1S-camphor, 1R-norcamphor, 1S-norcamphor and camphane by the enzyme cytochrome P450cam from the soil bacterium

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::a609bfe99990c003df4cc41fbf514001
https://pubmed.ncbi.nlm.nih.gov/16234177

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Derivation of carbon–nitrogen, hydrogen–nitrogen and nitrogen–nitrogen non-bonded potential parameters in molecular crystals

Autor: H. A. J. Govers

Publikováno v: Acta Crystallographica Section A. 31:380-385

Potential function parameters for CN, HN, and NN non-bonded atom-atom pair interactions were derived from the heats of sublimation of cyanogen and dicyanoacetylene and from the crystal structures of cyanogen, dicyanoacetylene, tetracyanoethylene, s-t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7814e2663ed663581dde6c21b0110315
https://doi.org/10.1107/s0567739475000800

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Intermolecular energy and structure of tetrathiafulvalene (TTF) stacks from atom–atom potentials

Autor: H. A. J. Govers, C. G. de Kruif

Publikováno v: Acta Crystallographica Section A. 36:428-432

The lattice energy of isolated, regular tetrathiafulvalene stacks was minimized for a longitudinal slip of the molecules relative to each other at constant intermolecular separation and transverse slip. The van der Waals and repulsive interactions we

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e94e0b99c2aaff9e347b6fcff0c09623
https://doi.org/10.1107/s0567739480000927

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The atom–atom approximation and the lattice energies of 2,2'-bis-1,3-dithiole (TTF), 7,7,8,8-tetracyanoquinodimethane (TCNQ) and their 1:1 complex (TTF–TCNQ)

Autor: H. A. J. Govers

Publikováno v: Acta Crystallographica Section A. 34:960-965

The van der Waals and repulsive contributions to the lattice energies of TTF (C6H4S4), TCNQ (C12H4N4) and TTF-TCNQ (C6H4S4.C12H4N4) at room temperature were calculated by the atom-atom approximation. In addition the Madelung electrostatic contributio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d4c3f98948b9331793627c02fe04e682
https://doi.org/10.1107/s0567739478001965

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Intermolecular energy, structure and stability of regular stacks of tetrathiafulvalene (TTF) and tetracyanoquinodimethane (TCNQ)

Autor: H. A. J. Govers

Publikováno v: Acta Crystallographica Section A. 37:529-535

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d90f072cbefaed3a31f9a5b7e8a348dc
https://doi.org/10.1107/s0567739481001241

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Lattice energy, structure and stability of three-dimensional tetrathiafulvalenium 7,7,8,8-tetracyanoquinodimethanide (TTF–TCNQ) models with segregated and mixed stacks

Autor: H. A. J. Govers

Publikováno v: Acta Crystallographica Section A. 38:703-707

The lattice energy of tetrathiafulvalenium 7,7,8,8-tetracyanoquinodimethanide (C6H4S4.C12H4N4) with space group P21/c and segregated stacks was minimized for four interstack parameters; the unit-cell parameters a, c and β, and the angle, ϕ, between

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9d1aa3db73f4b4064e35ce474b62c21
https://doi.org/10.1107/s0567739482001417

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Enthalpies of sublimation and vapor pressures of 2,2′‐bis‐1,3‐dithiole (TTF), 7,7,8,8‐tetracyanoquinodimethane (TCNQ), and TTF–TCNQ (1:1)

Autor: H. A. J. Govers, C. G. de Kruif

Publikováno v: The Journal of Chemical Physics. 73:553-555

Torsion and mass loss effusion techniques are applied simultaneously to measure the saturation vapor pressures as a function of temperature. The enthalpies of sublimation are derived from the temperature dependence of vapor pressure. Overall mean val

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3ef2551c7e4ab495a3db43447cead96e
https://doi.org/10.1063/1.439854

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Calculation of the lattice energies and the energies of complexation of some paraquinones and parahydroquinones

Autor: N. B. Chanh, H. G. M. de Wit, C. H. M. van der Klauw, J. L. Derissen, H. A. J. Govers

Publikováno v: Acta Crystallographica Section A. 36:490-492

The lattice energies and the solid-state energies of eomplexation of a number of benzo- and naphtho- quinones and -hydroquinones are calculated by methods making use of atom-atom potentials. For the lattice energies, quantitative agreement with exper

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6be3b430843e4d9abe873d48e74bb203
https://doi.org/10.1107/s0567739480001015

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