PUBLICATIONS

1989 - 1975

L. Uytterhoeven, W. J. Mortier, P. Geerlings, Charge distribution and effective electronegativity of aluminophosphate frameworks: Influence of the structure type, J. Phys. Chem. Solids 1989, 50, 479-486. doi:10.1016/0022-3697(89)90427-7

P. Geerlings, J. D. Bossaerts, F. C. Alderweireldt, Ab Initio Quantum-Chemical Study of the Influence of Mehtyl Substitution on the Redox Behaviour of 1,4-Dihydronicotinamides. Part 2: The Supermolecule Approach, Heterocycles 1989, 29, 321-321. doi:10.3987/COM-89-400

M. Tielemans, R. Promel, P. Geerlings, Reactivity and electronic structure of a 4,5-didehydropyrimidine, Tetrahedron Letters 1988, 29, 1687-1690. doi:10.1016/S0040-4039(00)82018-3

P. Raeymaekers, H. P. Figeys, P. Geerlings, Ab initio calculations of static dipole polarizabilities using improved virtual orbitals and symmetry adapted polarization functions. Part II : Application to small and medium sized molecules, Mol. Phys. 1988, 65, 945-959. doi:10.1080/00268978800101511

P. Raeymaekers, H. P. Figeys, P. Geerlings, Ab initio calculations of static dipole polarizabilities using improved virtual orbitals and symmetry adapted polarization functions. Part I: Theory and the H2O case study, Mol. Phys. 1988, 65, 925-944. doi:10.1080/00268978800101501

P. Raeymaekers, H. Figeys, P. Geerlings, Ab initio calculations of the Raman intensities of fundamental vibrations of polyatomic molecules using the improved virtual orbital technique, J. Mol. Struct. : THEOCHEM 1988, 169, 509-530. doi:10.1016/0166-1280(88)80280-X

D. Berckmans, H. P. Figeys, Y. Marechal, P. Geerlings, Ab initio and LMO studies on the integrated intensities of infrared absorption bands of polyatomic molecules. 7. The formic acid dimer. Influence of hydrogen bonding and isotopic substitution, J. Phys. Chem. 1988, 92, 66-73. doi:10.1021/j100312a017

D. Berckmans, H. P. Figeys, P. Geerlings, Ab initio and LMO studies of the integrated intensities of infrared absorption bands of polyatomic molecules. 6. The formic acid monomer: influence of isotopic substitution, J. Phys. Chem. 1988, 92, 61-65. doi:10.1021/j100312a016

K. A. Van Genechten, W. J. Mortier, P. Geerlings, Intrinsic framework electronegativity: A novel concept in solid state chemistry, J. Chem. Phys. 1987, 86, 5063-5071. doi:10.1063/1.452649

J. Bossaerts, R. d. Dommisse, F. c. Alderweireldt, P. Geerlings, NMR Properties and Synthesis of Ring-methylated 1,4-dihydronicotinamides and the corresponding pyridinium salts. Correlation of NMR with ab initio STO-3G results, J. Chem. Research 1987, 2360-2384.

D. Berckmans, H. P. Figeys, P. Geerlings, An ab initio “3.1” quantum chemical investigation and LMO interpretation of the integrated intensities of infrared absorption bands in NH3, PH3, NF3 AND PF3, J. Mol. Struct. : THEOCHEM 1987, 149, 243-257. doi:10.1016/0166-1280(87)87024-0

G. Vanermen, M. Van Beylen, P. Geerlings, Dissociation behavior of benzylalkali compounds in tetrahydrofuran: effect of countercation, aromatic methoxy substitution, and .alpha.-alkyl substitution, J. Phys. Chem. 1986, 90, 603-607. doi:10.1021/j100276a024

G. Vanermen, S. Toppet, M. Van Beylen, P. Geerlings, Quantum chemical calculations and nuclear magnetic resonance measurements on benzyl-type carbanions. Part 2. Influence of countercations and interacting unsaturated systems, J. Chem. Soc., Perkin Trans. 2 1986, 707-707. doi:10.1039/p29860000707

G. Vanermen, S. Toppet, M. Van Beylen, P. Geerlings, Quantum chemical calculations and nuclear magnetic resonance measurements on benzyl-type carbanions. Part 1. The effect of an aromatic methoxy substituent (resonance saturation) and α-alkyl substitution, J. Chem. Soc., Perkin Trans. 2 1986, 699-705. doi:10.1039/P29860000699

K. Van Genechten, W. Mortier, P. Geerlings, Framework electronegativity: a novel concept in solid state chemistry, J. Chem. Soc., Chem. Commun. 1986, 1278-1278. doi:10.1039/c39860001278

H. Pepermans, C. Hoogzand, P. Geerlings, A reinvestigation of the isomerization of alkyne dicobalt hexacarbonyl complexes by the perpendicular-to-parallel twist of the alkyne: Influence of the induced carbonyl reorientations, J. Organomet. Chem. 1986, 306, 395-405. doi:10.1016/S0022-328X(00)99001-6

F. C. Alderweireldt, J. Bossaerts, P. Geerlings, AB Initio Quantum-chemical Study on the Influence of Methyl Substitution on the Redox Behaviour of 1,4-Dihydronicotinamides. Part 1: Unperturbed Molecules and Perturbations towards a Possible Transition State, Heterocycles 1986, 24, 2519-2519. doi:10.3987/R-1986-09-2519

L. m. c. Buydens, D. l. Massart, P. Geerlings, Pharmacological activity of neuroleptic drugs and physicochemical, topological and quantumchemically calculated parameters : a QSAR Study, Eur. J. Med. Chem 1986, 21, 35-35.

J. Bossaerts, F. c. Alderweireldt, P. Geerlings, Ab initio quantumchemical study on the influence of methyl substitution on the redox-behaviour of 1,4-dihydronicotinamides. Part 1. Unperturbed molecules and Perturbations towards a possible Transition State, Heterocycles 1986, 24, 2519-2519.

D. Berckmans, H. P. Figeys, P. Geerlings, Contact transformational and quantum chemical calculations of the integrated intensities of fundamental, first and second overtone, binary combination and difference infrared absorption bands of the water molecule, J. Mol. Struct. : THEOCHEM 1986, 148, 81-100. doi:10.1016/0166-1280(86)85007-2

J. Datka, P. Geerlings, W. Mortier, P. Jacobs, Influence of the overall composition on zeolite properties. 2. Framework hydroxyls: a quantum chemical study, J. Phys. Chem. 1985, 89, 3488-3493. doi:10.1021/j100262a014

J. Datka, P. Geerlings, W. Mortier, P. Jacobs, Influence of the overall composition on zeolite properties. 1. The framework: an infrared spectroscopic and quantum chemical study, J. Phys. Chem. 1985, 89, 3483-3488. doi:10.1021/j100262a013

L. Buydens, D. L. Massart, P. Geerlings, Relationship Between Gas Chromatographic Behaviour and Topological, Physicochemical, and Quantum Chemically Calculated Charge Parameters for Neuroleptica, J. Chromatogr. Sci. 1985, 23, 304-307. doi:10.1093/chromsci/23.7.304

L. Buydens, D. L. Massart, P. Geerlings, Gas chromatographic behaviour and pharmacological activity of neuroleptica, Anal. Chim. Acta 1985, 174, 237-244. doi:10.1016/S0003-2670(00)84382-2

P. Geerlings, N. Tariel, A. Botrel, R. Lissillour, W. J. Mortier, Interaction of surface hydroxyls with adsorbed molecules. A quantum-chemical study, J. Phys. Chem. 1984, 88, 5752-5758. doi:10.1021/j150667a058

L. Buydens, D. L. Massart, P. Geerlings, Prediction of gas chromatographic retention indexes with topological, physicochemical, and quantum chemical parameters, Anal. Chem. 1983, 55, 738-744. doi:10.1021/ac00255a034

L. Buydens, D. Coomans, P. Geerlings, D. L. Massart, Computer based methods to predict gas-chromatographic retention indices, Fresenius' Zeitschrift für analytische Chemie 1982, 311, 445-445. doi:10.1007/BF00481811

P. Geerlings, B. J. McClelland, W. J. Orville-Thomas, Vibrational intensities and bond moments, Journal of the Chemical Society, Faraday Transactions 2 1981, 77, 741-741. doi:10.1039/f29817700741

P. Geerlings, The solvent behaviour of the intensity of the CN stretching infrared absorption band: an lmo rationalization, J. Mol. Struct. 1981, 72, 295-299. doi:10.1016/0022-2860(81)85030-2

H. P. Figeys, P. Geerlings, D. Berckmans, C. Van Alsenoy, Ab initio and localized molecular orbital studies of the integrated intensities of infrared absorption bands of polyatomic molecules. Part 4.–Complexes between chloroform and three aliphatic nitriles (CH3CN, CCl3CN and HCCCN); influence of hydrogen bonding on the CH and CN infrared characteristics in proton donor and acceptor molecules, J. Chem. Soc., Faraday Trans. 2 1981, 77, 721-740. doi:10.1039/F29817700721

H. P. Figeys, D. Berckmans, P. Geerlings, Ab initio and localised molecular orbital studies of the integrated intensities of infrared absorption bands of polyatomic molecules. Part 5.–Minimal- and extended-basis-set results for the pyramidal AX3series (A = N, P; X = H, F), J. Chem. Soc., Faraday Trans. 2 1981, 77, 2091-2103. doi:10.1039/F29817702091

W. J. Mortier, P. Geerlings, CNDO study of the site II and the site III in faujasite-type zeolites, J. Phys. Chem. 1980, 84, 1982-1986. doi:10.1021/j100452a022

O. Denisoff, M. Van Damme, M. Hanocq, L. Molle, P. Geerlings, H. p. Figeys, Theoretical Study of Substituted Benzamides : Sulfonyl Group Effect, Nouveau Journal de Chimie 1980, 345-345.

C. Alsenoy, H. P. Figeys, P. Geerlings, A CDOE/INDO LMO study of the nuclear spin-spin coupling constants between directly bonded C-H and C-C atoms, Theor. Chim. Acta 1980, 55, 87-101. doi:10.1007/BF00576954

W. J. Mortier, P. Geerlings, C. Van Alsenoy, H. P. Figeys, A CNDO study of the electronic structure of faujasite type six-rings as influenced by the placement of magnesium and by the isomorphous substitution of aluminum for silicon, J. Phys. Chem. 1979, 83, 855-861. doi:10.1021/j100470a019

P. Geerlings, D. Berckmans, H. P. Figeys, The influence of electrical and mechanical anharmonicity on the vibrational transition moments of diatomic and polyatomic molecules, J. Mol. Struct. 1979, 57, 283-297. doi:10.1016/0022-2860(79)80254-9

H. P. Figeys, P. Geerlings, C. Van Alsenoy, Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 2.–Chloroacetonitriles, J. Chem. Soc., Faraday Trans. 2 1979, 75, 542-555. doi:10.1039/F29797500542

H. P. Figeys, P. Geerlings, C. Van Alsenoy, Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 1.–Method, application to cyanoacetylene and comparison with semi-empirical “all-valence” theories, J. Chem. Soc., Faraday Trans. 2 1979, 75, 528-541. doi:10.1039/F29797500528

H. P. Figeys, D. Berckmans, P. Geerlings, Ab initio and LMO studies on the integrated intensities of infrared absorption bands of polyatomic molecules, J. Mol. Struct. 1979, 57, 271-281. doi:10.1016/0022-2860(79)80253-7

O. Denisoff, M. Van Damme, M. Hanocq, L. Molle, P. Geerlings, H. p. Figeys, Intramolecular H-bonds in Procainamide Drug Derivatives : a Theoretical Study, Nouveau Journal de Chimie 1979, 3, 561-561.

C. V. Alsenoy, P. Geerlings, H. P. Figeys, A General Method for the Interpretation of Second Order Properties in Terms of Localised Orbitals, Bull. Soc. Chim. Belg. 1979, 88, 197-203. doi:10.1002/bscb.19790880401

H. P. Figeys, P. Geerlings, C. van Alsenoy, Correlation Corrections to the Molecular Dipole Moment of Closed Shell Molecules via Møller-Plesset Perturbation Theory, Bull. Soc. Chim. Belg. 1978, 87, 349-357. doi:10.1002/bscb.19780870504

H. P. Figeys, P. Geerlings, C. Van Alsenoy, Rotational invariance of INDO theories includingd-orbitals into the basis set, Int. J. Quantum Chem. 1977, 11, 705-713. doi:10.1002/qua.560110502

L. Van Den Enden, H. J. Geise, H. P. Figeys, P. Geerlings, C. Van Alsenoy, A gas electron diffraction and ab initio quantum-mechanical investigation into the molecular structure of tricyclo-(3.1.002,4)-hexane, J. Mol. Struct. 1976, 33, 69-77. doi:10.1016/0022-2860(76)80146-9

P. Geerlings, C. Van Alsenoy, A relation between 73Ge chemical shifts and CNDO/2 charges in tetrahalogenogermanes, J. Organomet. Chem. 1976, 117, 13-15. doi:10.1016/S0022-328X(00)87981-4

H. P. Figeys, P. Geerlings, C. Van Alsenoy, Iterative variation of charge dependent atomic orbital exponents in approximate molecular all-valence electron linear combination of atomic orbitals (L.C.A.O.) methods, Journal of the Chemical Society, Faraday Transactions 2 1976, 72, 715-715. doi:10.1039/f29767200715

H. P. Figeys, P. Geerlings, C. Alsenoy, On the use of NDO approximate wavefunctions in the evaluation of momentum density and radial momentum density distributions in polyatomic molecules, Theor. Chim. Acta 1976, 41, 335-344. doi:10.1007/BF01178002

H. P. Figeys, P. Geerlings, C. van Alsenoy, A Self-Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept, Bull. Soc. Chim. Belg. 1975, 84, 145-158. doi:10.1002/bscb.19750840305

H. P. Figeys, P. Geerlings, C. Van Alsenoy, Orientational invariance and significance of electron densities obtained with approximate all-valence electron wavefunctions, Journal of the Chemical Society, Faraday Transactions 2 1975, 71, 1375-1375. doi:10.1039/f29757101375

H. P. Figeys, P. Geerlings, P. Raeymaekers, G. Van Lommen, N. Defay, An INDO-LMO and 13C NMR spectroscopic study of the C-H bonds in tetracyclo[3.2.0.02,7.04,6]heptane (quadricyclane) and tricyclo[3.1.0.02,4]hexane, Tetrahedron 1975, 31, 1731-1735. doi:10.1016/0040-4020(75)85096-4

H. P. Figeys, P. Geerlings, P. Raeymaekers, C. Alsenoy, Approximate charge density localization of molecular orbitals, Theor. Chim. Acta 1975, 40, 253-261. doi:10.1007/BF00548460