Publications

List of Publications (March 15, 2008)  

 1.        H. Mayr, W. Foerner and P. v. R. Schleyer

            Methyl-Substituted Allyl Cations. A Comparison of Experi­men­tal Stability, Rotatio­nal Barrier, and Solvolysis Data with ab initio Claculations.

            J. Amer. Chem. Soc. 101, 6032-6040 (1979).  [Abstract]
 

 2.        W. Foerner, P. Otto, J. Bernhardt and J. Ladik

            A Model Study of the Intermolecular Interactions of Amino Acids in Aqueous Solution : The Glycine-Water System.

            Theor. Chim. Acta 60, 269-281 (1981).  [Abstract]

 

 3.        P. Otto, J. Ladik, G. Corongiu, S. Suhai, and W. Foerner

            Model Calculation of the Effect of Hydration on the Energy Band Structure of a Nucleo­tide Base Stack.

            J. Chem. Phys. 77, 5026-5029 (1982). [Abstract]

 

 4.        J. Cizek, W. Foerner and J. Ladik

            Localization of the Filled and Virtual Orbitals in the Nucleotide Bases.

            Theor. Chim. Acta 64, 107-116 (1983). [Abstract]

 

 5.        J. Ladik, P. Otto and W. Foerner

            Some New Results in the Quantum Mechanical Investigation of DNA.

            Intern. J. Quantum Chem. : Quantum Biol. Symp. 10, 73-80 (1983). [Abstract]

 

 6.        W. Foerner, P. Otto and J. Ladik

            Energies of Interactions Between Purine and Pyrimidine Bases in B- and Z-DNA.

            Chem. Phys. 86, 49-56 (1984). [Abstract]

 

 7.        P. Otto, J. Ladik and W. Foerner

            The Energy Band Structure of Polyperfluoroethylene : In­fluence of Chemical Sub­stitution and Conformation.

            Chem. Phys. 95, 365-372 (1985). [Abstract]

 

 8.        W. Foerner, J. Cizek, P. Otto, J. Ladik, and E. O. Steinborn

            Coupled Cluster Studies. I. Application to Small Molecules, Basis Set Dependen­ces.

            Chem. Phys. 97, 235-249 (1985). [Abstract]

 

 9.        W. Foerner, J. Ladik, P. Otto, and J. Cizek

            Coupled Cluster Studies. II. The Role of Localization in Correlation Calcula­tions on Extended Systems.

            Chem. Phys. 97, 251-261 (1985). [Abstract]

 

10.       W. Foerner, M. Seel and J. Ladik

            Soliton Trapping and Repulsion Due to a CO-Group in trans-Polyacetylene.

            Solid State Commun. 57, 463-466 (1986). [Abstract]

 

11.       W. Foerner, M. Seel and J. Ladik

            Influence of Substitutional Impurities on Soliton Dynamics in trans-Polyacetylene.

            J. Chem. Phys. 84, 5910-5918 (1986). [Abstract]

 

12.       H.-U. Hummel, W. Foerner and K. Krogmann

            Untersungen der Ladungsverteilung in freiem und gebundenem 1,1-Dicyanoethy­len-2,2-dithiolat. Eine ab initio-HF-MO und XPS-Studie.

            Z. anorg. allg. Chem. 540/541, 300-306 (1986). [Abstract]

 

13.       A. Godzik, M. Seel, W. Foerner, and J. Ladik

            Influence of Randomly Fluctuating Forces and Energy Dis­sipa­tion on Soliton Dyna­mics in trans-Polyacetylene.

            Solid State Commun. 60, 609-612 (1986). [Abstract]

 

14.       C.-M. Liegener, W. Foerner and J. Ladik

            Bipolaron Formation and Disorption Following Auger Decay in Polyacetylene.

            Solid State Commun. 61, 203-206 (1987). [Abstract]

 

15.       W. Foerner, L. Pylypow and J. Cizek

            Coupled Cluster Studies. III. Comparison of the Numerical Behaviour of Coupled Cluster Doubles with Configuration Inter­action and Perturbation Theory. Basis Set and Geometry Optimiza­tions.

            Chem. Phys. 110, 355-363 (1986). [Abstract]

 

16.       W. Foerner

            Coupled Cluster Studies. IV. Analysis of the Correlated Wave Function in Canonical and Localized Orbital Basis for Ethylene, Carbon Monoxide, and Carbon Dioxide.

            Chem. Phys. 114, 21-35 (1987). [Abstract]

 

17.       W. Foerner and M. Seel

            A Coupled Cluster Study on the Stability of Lithium Clu­sters and the Atomic Basis Set Dependence.

            J. Chem. Phys. 87, 443-450 (1987). [Abstract]

 

18.       W. Foerner

            Analytical Energy Gradients for Dynamical Simulations of trans-Polyacetylene Chains within the Pariser-Parr-Pople Hamil­tonian.

            Solid State Commun. 63, 941-944 (1987). [Abstract]

 

19.       H.-U. Hummel, H. Procher and W. Foerner

            Zur Protonierung und Methylierung des 1,1-Dicyanoethylen-2,2-dithiolat Dia­nions : Praeparative und strukturelle Un­tersu­chungen.

            Z. anorg. allg. Chem. 553, 95-105 (1987). [Abstract]

 

20.       D. Hofmann, W. Foerner and J. Ladik

            Conformational Solitons in Stacked Systems.

            Phys. Rev. A37, 4429-4438 (1988). [Abstract]

 

21.       M. Seel, C.-M. Liegener, W. Foerner, and J. Ladik

            A Computational Study of Electronic and Excitonic Proper­ties of Quasionedimen­sio­nal Super Lattices.

            Phys. Rev. B37, 956-964 (1988). [Abstract]

 

22.       W. Foerner, C. L. Wang, F. Martino, and J. Ladik

            Soliton Dynamics in trans-Polyacetylene Using the Full Pariser-Parr-Pople Hamiltoni­an.

            Phys. Rev. B37, 4567-4576 (1988). [Abstract]

 

23.       W. Foerner

            Soliton Dynamics in a Formamide Stack Using a Taylor Series Expansion for the Potential Surface : The Hartree Fock Potenti­al.

            Phys. Rev. A38, 939-952 (1988).

 

24.       W. Foerner

            Chain End Effects in Su-Schrieffer-Heeger Type Models for Alternating trans-Polya­cety­lene.

            Synth. Met. 30, 135-150 (1989). [Abstract]

 

25.       W. Foerner, J. Ladik, D. Hofmann, M. Seel, A. Godzik, and F. Martino

            Soliton Dynamics in Alternating trans-Polyacetylene and in Stacked Systems.

            J. Mol. Struct. (Theochem) 188, 231-260 (1989). [Abstract]

 

26.       H. Motschmann, W. Foerner and J. Ladik

            Influence of Heat Bath and Disorder in the Sequence of Amino Acid Masses on Davydov Solitons.

            J. Phys.: Cond. Matter 1, 5083-5093 (1989).

 

27.       H. Orendi, W. Foerner and J. Ladik

            Random Forces, Energy Dissipation, and Soliton Dynamics within the Pariser-Parr-Pople Model of Alternating trans-Polya­cetylene.

            Chem. Phys. Lett. 150, 113-119 (1988). [Abstract]

 

28.       R. Markus, W. Foerner and J. Ladik

            Soliton Dynamics and Impurities in the Pariser-Parr-Pople Model of Alternating trans-Polyacetylene.

            Solid State Commun. 68, 135-138 (1988). [Abstract]

 

29.       G. Del Re, W. Foerner, D. Hofmann, and J. Ladik

            Discrete State Approach to the Time Evolution of Molecular States.

            Chem. Phys. 139, 265-281 (1989). [Abstract]

 

30.       W. Foerner

            Soliton Dynamics in a Formamide Stack Using a Taylor Series Expansion for the Potential Surface : I. Exact Equations of Motion and Dispersion Energy.

            Phys. Rev. A40, 6438-6456 (1989). [Abstract]

 

31.       W. Foerner, J. Ladik, P. Otto, and F. Martino

            Soliton Dynamics in a Formamide Stack Using a Taylor Series Expansion for the Potential Surface : II. The Pariser-Parr-Pople Hamiltonian.

            Phys. Rev. A40, 6457-6462 (1989). [Abstract]

 

32.       D. Hofmann, W. Foerner, P. Otto, and J. Ladik

            Influence of Impurities on Soliton Dynamics in Stacked Systems.

            J. Phys.: Cond. Matter 2, 4081-4097 (1990).

 

33.       W. Foerner and J. Ladik

            Influence of Heat Bath and Disorder on Davydov Solitons.

            in "Davydov's Soliton Revisited : Self Trapping of Vibra­tio­nal Energy in Proteins", Eds. P. L. Christiansen und A. C. Scott, NATO ASI Series, Series B - Physics, Volume 243, Proceedings of the NATO MIDIT workshop in Hanstholm, Den­mark, July 30 - August 5, 1989 (Plenum Publishing Cor­pora­tion, New York, London 1990) pp. 267-283. [Abstract]

 

34.       W. Foerner

            Formulation of the Coupled Cluster Theory with Localized Orbitals in Correla­tion Calculations on Polymers.

            Intern. J. Quantum Chem. 43, 221-250 (1992). [Abstract]

 

35.       W. Foerner

            Davydov Soliton Dynamics : Two Quanta States and Diagonal Disorder.

            J. Phys.: Cond. Matter 3, 3235-3254 (1991).

 

36.       W. Foerner and J. Ladik

            Band Structure Calculations and Soliton Dynamics in Polyke­tene and Related Com­pounds.

            Phys. Rev. B43, 13938-13951 (1991). [Abstract]

 

37.       W. Foerner

            Davydov Soliton Dynamics : Temperature Effects

            J. Phys. : Cond. Matter 3, 4333-4348 (1991).

 

38.       W. Foerner

            Davydov Soliton Dynamics : Initial States, Boundary Condi­tions, and Analytical Solutions.

            J. Comp. Chem. 13, 275-313 (1992). [Abstract]

 

39.       W. Foerner

            Quantum and Disorder Effects in Davydov Soliton Theory.

            Phys. Rev. A44, 2694-2708 (1991).

 

40.       W. Foerner

            Spin Contamination, Disorder Effects and Soliton Dynamics in the Pariser-Parr-Pople Model of trans-Polyacetylene.

            Phys. Rev. B44, 11743-11758 (1991). [Abstract]

 

41.       W. Foerner

            Thermal Stability of Protein Solitons.

            Proceedings of the NATO work­shop "Coherent and Emergent Phenomena in Biomo­le­cular Sy­stems", Eds. S. R. Hame­roff, A. C. Scott und S. Rasmussen in Tucson, Arizona, USA, January 15 - 19, 1991.

            Nano­biology 1, 413-443, (1992). [Abstract]

 

42.       W. Foerner

            Quantum and Temperature Effects in Davydov Soliton Theory : The Averaged Hamilto­nian Method.

            J. Phys.: Cond. Matter 4, 1915-1923 (1992).

 

43.       W. Foerner

            The Pariser-Parr-Pople Model for trans-Polyenes. I. Ab initio and Se­miempiri­cal Study of the Bond Alternation in trans-Butadiene.

            Chem. Phys. 160, 173-188 (1992).   [Abstract]

   

44.       W. Foerner

            The Pariser-Parr-Pople Model for trans-Polyenes. II. Para­metrization and Ground State Dynamics.

            Chem. Phys. 160, 189-209 (1992). [Abstract]

 

45.       D. Hofmann, J. Ladik, W. Foerner, and P. Otto

            Possibility of Solitary Waves in the Base Stacks of DNA.

            J. Phys.: Cond. Matter 4, 3883-3903 (1992). [Abstract]

 

46.       E. Ottschofski, W. Foerner and J. Ladik

            Interchain Coupling in trans-Polyacetylene, Dynamic Simula­tions.

            Synth. Met. 47, 309-327 (1992). [Abstract]

   

47.       J. Ladik, D. Hofmann, W. Foerner, and P. Otto

            Investigation of the Possibility of Solitary Waves in the Base Stacks of DNA.

            J. Physiol. Chem. Phys. & Med. NMR 24, 227-236 (1992).  [Abstract]

48.       W. Foerner

            Quantum and Temperature Effects on Davydov Soliton Dynamics II: The Partial Dres­sing State and Comparisons Between Different Methods.

            J. Phys.: Cond. Matter 5, 803-822 (1993). 

 

49.       W. Foerner

            Quantum and Temperature Effects on Davydov Soliton Dynamics III: Interchain Coup­ling.

            J. Phys.: Cond. Matter 5, 823-840 (1993).

 

50.       W. Foerner

            Effects of Disorder on Soliton Dynamics: I. Davydov Soli­tons in |D₁> and Partial Dressing Models.

            J. Mol. Struct. (Theochem) 282, 223-234 (1993). [Abstract]

 

51.       W. Foerner

            Effects of Disorder on Soliton Dynamics: II. Solitons in Trans-Polyacetylene within the Pariser-Parr-Pople Model.

            J. Mol. Struct. (Theochem) 282, 235-246 (1993). [Abstract]

 

52.       W. Foerner

            Effects of Temperature and Interchain Coupling on Davydov Solitons.

            Invited contribution to the Proceedings of the NATO/MIDIT Conference "Fu­ture Direc­tions of Nonli­near Dynamics in Physi­cal and Biolo­gical Systems" in Lyngby, Den­mark, July 23 - August 1, 1992.

            Physica D68, 68-82 (1993). [Abstract]

 

53.       W. Foerner

            Quantum and Temperature Effects on Davydov Soliton Dynamics IV: Lattice with a Thermal Phonon Distribution.

            J. Phys.: Cond. Matter 5, 3883-3896 (1993). 

 

54.       W. Foerner

            Quantum and Temperature Effects on Davydov Soliton Dynamics V: Numerical Estimate of the Errors Introduced by the |D₁> Ansatz.

            J. Phys.: Cond. Matter 5, 3897-3916 (1993).

 

55.       O. Rubner, W. Foerner and J. Ladik

            Investigation of Soliton Dynamics in Excited Polyacetylene.

            Synth. Met. 61, 279-290 (1993). [Abstract]

 

56.       Yuan-Jie Ye, W. Foerner und J. Ladik

            Numerical Application of the Coupled Cluster Theory with Localized Orbitals I. Total Correlation Energy per Unit Cell.

            Chem. Phys. 178, 1-23 (1993). [Abstract]

 

57.       W. Foerner

            Soliton Dynamics in trans-Polyacetylene.

            Invited Contribution.

            Adv. Quant. Chem. 25, 207-252 (1994). [Abstract]

 

58.       W. Foerner

            The Pariser-Parr-Pople Model for trans-Polyenes. III. Deri­vation of Equations of Motion for Excited State Dynamics Using Two Determinantal and MCSCF Type Electronic Wave Functions.

            Invited Contribution to a Special Issue on Conducting Poly­mers.

            Indian Journal of Chemistry, 33A, 461-479 (1994). [Abstract]

 

59.       W. Foerner

            Multiquanta States Derived From Davydov's |D₁> Ansatz. I. Equations of Motion For the Su-Schrieffer-Heeger Hamiltonian.

            J. Phys.: Cond. Matter 6, 9089-9151 (1994). [Abstract]

 

60.       W. Utz, W. Foerner and J. Ladik

            Dynamics of Electronically Excited Cytosine Stacks.

            J. Phys.: Cond. Matter 7, 5053-5066 (1995). [Abstract]

 

61.       W. Foerner

            On the Accuracy of Davydov's |D₁> Approximation for Soliton Dynamics in Proteins.

            Phys. Rev. B53, 6291-6317 (1996). [Abstract]

 

62.       W. Foerner

            The Properties of the Iterative Solution of the Inverse Dyson Equation in the Correla­tion Problem.

            J. Comput. Phys. 125, 477-487 (1996). [Abstract]

 

63.       W. Foerner

            Derivatives of Eigenvalues from Ab Initio Hartree-Fock Crystal Orbital Calculations with Respect to the Quasimomentum and the Iterative Solution of the Inverse Dyson Equation in the Correlation Problem.

            J. Mol. Struct. (Theochem) 362, 101-132 (1996). [Abstract]

 

64.       W. Foerner

            Davydov Soliton Dynamics in Proteins: I. Initial States and Exactly Solvable Cases.

            Journal of Molecular Modeling 2, 70-102 (1996). [Abstract]

 

65.       W. Foerner

            Davydov Soliton Dynamics in Proteins: II. The General Case.

            Journal of Molecular Modeling 2, 103-135 (1996). [Abstract]

 

66.       R. Knab, W. Foerner, J. Cizek, and J. Ladik

            Numerical Application of the Coupled Cluster Theory with Localized Orbitals

            II. Optimal Localization of Wannier Functions and the Correlation Energy in Diffe­rent Ap­proximations.

            Journal of Molecular Structure (Theochem) 366, 11-34 (1996) [Abstract].

           

67.       W. Foerner

            Davydov Solitons in Proteins.

            Contribution to the Proceedings of the 2^nd Congress of the International Society for Theoreti­cal Chemical Physics at New Orleans, Louisiana, USA, on April 9-13, 1996. International Journal of Quantum Chemistry 64, 351-377 (1997).[Abstract]

 

68.       F. Bogar, W. Foerner, E. Kapuy, and J. Ladik

            Correlation Corrected Energy Bands of Polymers with Large Unit Cell: Poly(para-phenylene) and Poly(peri-naphtalene).

            Journal of Molecular Structure (Theochem) 391, 193-206 (1997). [Abstract]

 

 

 

 

69.       R. Knab, W. Foerner and J. Ladik

            Numerical Application of the Coupled Cluster Theory with Localized Orbitals

            III. The Bond Alternation in Trans-Polyacetylene.

            Journal of Physics: Condensed Matter 9, 2043-2093 (1997). [Abstract]

 

70.       W. Foerner

            Davydov Soliton Dynamics in Proteins: III. Applications and Calculation of Vibratio­nal Spectra.

            Journal of Molecular Modeling 3, 78-116 (1997). [Abstract]

 

71.       W. Foerner

            Nonlinear Charge Carriers in Organic Conjugated Polymers.

            Indian Journal of Chemistry (A) 36A, 355-392 (1997). [Abstract]

 

72.       J. Ladik and W. Foerner

            On the Role of Conformational Solitary Waves in the Base Stacks of DNA.

            J. Physiol. Chem. Phys. & Med. NMR 28, 279-281 (1996). [Abstract]

 

73.       W. Foerner

            Comparative Application of Different Approaches for Band Structure Cal­cu­lat­ions on Polyparaphenylene in the Pariser-Parr-Pople Model: I. The Mean Field (Hartree-Fock) Approximation and Localized Wannier­funct­ions.

            Physica Scripta 56, 490-505 (1997). [Abstract]

 

74.       W. Foerner

            Comparative Ap­plication of Different Approaches for Band Structure Cal­cu­lat­ions on Polyparapheny­lene in the Pariser-Parr-Pople Model: II. Mّller-Plesset and Coupled Cluster Me­thods.

            Physica Scripta 56, 506-526 (1997). [Abstract]

 

75.       W. Foerner, R. Knab, J. Cizek and J. Ladik

            Numerical Application of the Coupled Cluster Theory with Localized Orbitals to Polymers: IV. Band Structure Corrections in Model Systems and Poly-Acetylene.

            Journal of Chemical Physics 106, 10248-10264 (1997).  [Abstract]

 

76.       W. Foerner, F. Bogar and R. Knab

            Energy Bands and Bond Alternation Potential in Poly­(para-­pheny­lene ­vinylene): A Comparative Ab Initio Quantum Chemical and Density Functional Theory Study

            Journal of Molecular Structure (Theochem) 430, 73-84 (1998). [Abstract]

 

77.       W. Utz and W. Foerner

            Polarons and Bipolarons in cis-Polyacetylene.

            Physical Review B57, 10512-10525 (1998). [Abstract]

 

78.       W. Foerner

            Multiquanta States Derived from Davydov's |D₁> Ansatz: II. An Exact Special Case Solution for the Su-Schrieffer-Heeger Hamilto­nian and its Relation to the |Φ₂> State.

            Journal of Physics: Condensed Matter 10, 2631-2662 (1998).  [Abstract]

 

79.       W. Foerner

            Nonlinear Quasiparticles as Charge Carriers in Conjugated Organ­ic Polymers on the Example of Doped and Photoconducting Polya­cetylene

            Proceedings of the Saudi-French Workshop on "Recent Developments in Materials and Mode­ling" (KFUPM Press, ISBN 9960-07-118-9), pp. 340-357 (1998).  [Abstract]

 

80.       W. Foerner

            Calculation of Electronic Spectra of trans-Polyacetylene.

            Physica Scripta 58, 640-655 (1998). [Abstract]

 

81.       W. Foerner and W. Utz

            Nonlinear Charge Carriers in Polyacetylene.

            Journal of Molecular Modeling 4, 12-32 (1998); additional 30 pages "Supplementary Material" can be downloaded with the paper from Internet. [Abstract]

 

82.       H. Badawi and W. Foerner

            Vibrational Frequencies, Normal Coordinate Analyses and Potential Functions for Internal Rotations in 3,3,3-Trifluoropropionyl Fluoride and 3,3,3-Trichloropropionyl Chloride Based on ab initio Calculations.

            Journal of Molecular Structure (Theochem) 452, 85-96 (1998). [Abstract]

 

83.       H. Badawi and W. Foerner

            Vibrational Frequencies, Normal Coordinate Analyses and Potential Functions for Internal Rotations in 4-Cyclopentenecarboxaldehyde Based on ab initio Calculations.

            Journal of Raman Spectroscopy 29, 1009-1017 (1998). [Abstract]

 

84.       W. Foerner and H. Badawi

            Normal Coordinate Analyses, Vibrational Assignments and Barrier to Internal Rota­tion in Isocyanatoacetaldehyde Based on ab initio Calcula­tions.

            Journal of Molecular Structure (Theochem) 454, 41-50 (1998). [Abstract]

 

85.       H. Badawi, W. Foerner and A. A. Al-Rayyes

            An Investigation of Structural Stability and Internal Rotation in 3-Cyclo­pro­penecarbo­xaldehy­de and 3-Cyclopropenecarboxylic Acid Fluor­ide by ab initio Calculations

            Journal of Molecular Modeling 4, 158-164 (1998). [Abstract]

 

86.       H. Badawi and W. Foerner

            Infrared and Raman Spectra, Vibrational Assignments and Potential Energy Dis­tribution for 3-Butynal by ab initio and Normal Coordinate Calculations.

            Asian Journal of Spectroscopy 2, 113-123 (1998). [Abstract]

 

87.       W. Foerner and H. Badawi

            Theoretical Calculation of Vibrational Frequencies and Derived Potential Energy Distributions from Normal Coordinate Analyses of 2,3-Butadienal.

            Asian Journal of Spectroscopy 2, 72-83 (1998). [Abstract]

 

 

 

88.       H. Badawi and W. Foerner

            The Potential Function for the Internal Rotation and Derived Potential Energy Dis­tribution of the Normal Modes for 3-Chloropropionyl Chloride Based on Ab Initio Calculations.  [Abstract]

            Journal of Molecular Structure (Theochem) 488, 69-85 (1999).

 

89.       H. Badawi and W. Foerner

            Potential Energy Distributions and Vibrational Spectra for Cyclohexanecarboxaldehy­de from Ab Initio and Normal Coordinate Calculations.

            Asian Journal of Spectroscopy 3, 39-48 (1999) [Tables 4 and 5 were left out in print; published as Erratum in AJS 3, 141-144 (1999)].  [Abstract]

 

90.       H. Badawi and W. Foerner

            Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3-Trifluoropropanal.

            Journal of Molecular Modeling 6, 99-111 (2000). [Abstract]

 

91.       W. Foerner

            Spectra of Charged Solitons and Temperature Dependence of the Mobility of Neutral Solitons in Trans-Polyace­tylene.

            Invited Lecture at the 3^rd Congress of the International Society for Theoretical Che­mical Physics (III-CISTCP) in Mexico City, Mexico, on November 8-13, 1999 International Journal of Quantum Chemistry 80, 153-183 (2000).  [Abstract]

 

92.       W. Foerner and H. Badawi

            Two Dimensional Surface Scan and Analysis of Vibrational Spectra of 3,3-Difluoro­propanal Based on Ab Initio and Normal Mode Calculations.

            Journal of Molecular Structure 550-551, 43-57 (2000). [Abstract]

 

93.       H. Badawi and W. Foerner

            Vibrational Infrared and Raman Spectra of Chloromethyl Isocyanate Based on Ab Initio Density Functional Calculations.

            Asian Journal of Spectroscopy 3, 161-168 (1999). [Abstract]

 

94.       H. Badawi and W. Foerner

            Vibrational Assignments and Barrier to Internal Rotation in Formyl Isocyanate by Ab Initio and Normal Coordinate Calculations.

            Asian Journal of Spectroscopy 4, 29-37 (2000). [Abstract]

 

95.       H. Badawi, W. Foerner and A. Al-Saadi

            An Investigation of Structural Stability and Analysis of Vibrational Spectra of Formyl Ketene Based on Ab Initio Calculations.

            Journal of Molecular Structure (Theochem) 505, 19-30 (2000).  [Abstract]

 

96.       H. Badawi and W. Foerner

            An Investigation of Internal Rotation and Density Functional Calculations of Potential Energy Distributions of Difluoromethyl Isocyanate.

            Asian Journal of Spectroscopy 3, 169-176 (1999). [Abstract]

 

97.       H. Badawi and W. Foerner

            Vibrational Spectra and Potential Energy Distributions for 3-Cyclopropenecarboxalde­hyde by Density Functional and Normal Mode Calculations.

            Journal of Molecular Structure (Theochem) 507, 207-215 (2000).  [Abstract]

 

98.       H. Badawi and W. Foerner

            Analysis of Vibrational Infrared and Raman Spectra of 3-Cyclopropenecarboxylic Acid Fluoride by Density Functional and Normal Coordinate Calculations.

            Asian Journal of Spectroscopy 3, 177-188 (1999). [Abstract]

 

99.       H. Badawi, W. Foerner and A. Al-Saadi

            C-C and C-N Rotational Barriers in Vinylketene and Vinylisocyanate.

            Journal of Molecular Structure (Theochem) 535, 183-197 (2001).  [Abstract]

 

100.     W. Foerner, H. Badawi, A. Al-Saadi, and S. A. Ali

            Vibrational Assignments and Derived Potential Energy Distributions for Tri- and Di­fluoro­methylketene by Density Functional calculations.

            Journal of Molecular Modeling 7, 343-353 (2001). [Abstract]

 

101.     H. Badawi and W. Foerner

            Vibrational Infrared and Raman Spectra and Density Functional Calculation of C-S Rotational Barrier in Vinyl Sulfonyl Chloride and Fluoride.

            Journal of Molecular Structure (Theochem) 535, 103-114 (2001).  [Abstract]

 

102.     H. Badawi, W. Foerner and A. Al-Saadi

            Structural Stability and Derived Potential Energy Distributions for Fluoro- and Chloromethyl Ketene.

            Asian Journal of Spectroscopy 4, 67-79 (2000). [Abstract]

 

103.     W. Foerner and H. Badawi

            Theoretical Vibrational Spectra of Cyclohexanecarboxaldehyde.

            Journal of Molecular Modeling 7, 288-305 (2001). [Abstract]

 

104.     H. Badawi and W. Foerner

            Density Functional Calculation of N-N Barrier and Analysis of Vibrational Spectra for Nitrosoisocyanate and Nitroisocyanate.

            Journal of Molecular Structure (Theochem) 536, 203-212 (2001).  [Abstract]

 

105.     H. Badawi and W. Foerner

            Density Functional Calculations of C-P Rotational Barrier and Vibrational Wavenum­bers for Vinyl Phosphonic Dichloride and Difluoride.

            Journal of Molecular Structure (Theochem) 538, 73-89 (2001). [Abstract]

 

106.     H. Badawi and W. Foerner

            Potential Function Scans and Potential Energy Distributions for 3-Chloro and 3-Fluoropropanals.

            Journal of Molecular Structure 595, 147-166 (2001). [Abstract]

 

107.     H. Badawi, W. Foerner and A. Al-Saadi

            Density Functional Calculations of Vibrational Wavenum­bers and Derived Potential Energy Distributions for Fluoro- and Chlorocarbonyl Ketene.

            Journal of Molecular Structure 561, 103-119 (2001). [Abstract]

 

108.     H. Badawi and W. Foerner

            Study of Structural Stability and Vibrational Spectra of Nitroso and Nitroketenes.

            Journal of Molecular Structure (Theochem) 542, 7-20 (2001). [Abstract]

 

109.     H. Badawi and W. Foerner

            Potential Energy Distributions and Potential Scans for two Rotors Internal Rotation in 3,3-Dichloro- and 3,3,3-Trichloropropanals.

            Spectrochimica Acta A57, 1471-1489 (2001). [Abstract]

 

110.     H. Badawi and W. Foerner

            Theoretical Calculation of Potential Energy Distributions and Potential Functions for the Two Rotors Internal Rotation in 2,2,3,3,3-Pentafluoropropanal.

            Journal of Molecular Structure (Theochem) 545, 137-149 (2001).  [Abstract]

 

111.     H. Badawi and W. Foerner

            Theoretical Analysis of Two Rotors Internal Rotation and Vibrational Spectra for 2,2,3,3,3-Pentafluoropropionyl Fluoride.

            Asian Journal of Spectroscopy 4, 159-171 (2000). [Abstract]

 

112.     W. Foerner

            Energy Storage and Transport in Proteins.

            Proc. First Saudi Science Conference held at KFUPM in April 2001 (ISBN 9960-07-172-3), Vol. 1, 31-48 (2001).  [Abstract]

 

113.     A. Al-Saadi, W. Foerner and H. Badawi

            Computational Study of Substitutent Effects and Vibrational Analysis of Formyl Haloketenes and Formyl Methylketene.

            Proc. First Saudi Science Conference held at KFUPM in April 2001 (ISBN 9960-07-172-3), Vol. 1, 307-318 (2001). [Abstract]

 

114.     H. Badawi, A. Al-Saadi and W. Foerner

            Substituent Effects on Structural Stability of Formylketene and Analysis of Vibratio­nal Spectra of Formylhaloketenes and Formylmethylketene.

            Spectrochimica Acta A58, 33-53 (2002). [Abstract]

 

115.     Y. S. Oloriegbe, W. Foerner and H. Badawi

            Theoretical Calculations and Analysis of Vibrational Infrared and Raman Spectra for Trifluoromethylsulfonyl Isocyanate.

            Proc. First Saudi Science Conference held at KFUPM in April 2001 (ISBN 9960-07-172-3), Vol. 1, 421-432 (2001).

  [Abstract]

 

 

 

116.     H. Badawi, W. Foerner and Y. S. Oloriegbe

            Theoretical Vibrational Spectra and Potential Scans for Trichloromethylsulfonyl Isocyanate.

            Journal of Molecular Structure (Theochem) 548, 219-227 (2001).

117.     H. Badawi, W. Foerner, B. F. Abu-Sharkh, and Y. S. Oloriegbe

            Two Rotors Potential Scans and Vibrational Assignments for Dihalomethylsulfonyl Isocyanates.

            Spectrochimica Acta A58, 983-997 (2002). [Abstract] 

118.     W. Foerner and J. Chinthaisong

            Comparative Application of Different Approaches for Band Structure Cal­cu­lat­ions on Polyparaphenylene in the Pariser-Parr-Pople Model: III. Density Functional Theories.

            Journal of Molecular Structure (Theochem) 618, 1-34 (2002). [Abstract]

 

119.     H. Badawi, W. Foerner, B. F. Abu-Sharkh and Y. S. Oloriegbe

            Potential Scans and Potential Energy Distributions of Normal Vibrational Modes of Trichloroacetyl Isocyanate.

            Journal of Molecular Modeling 8, 44-49 (2002). [Abstract]

 

120.     H. Badawi, W. Foerner and Y. S. Oloriegbe

            An Investigation of Internal Rotations and Analysis of Vibrational Spectra of Di­chloroacetyl Isocyanate.

            Journal of Molecular Structure (Theochem) 583, 153-162 (2002). [Abstract]

 

121.     H. Badawi and W. Foerner

            Density Functional Calculations of Vibrational Wavenumbers, Ring Puckering and Asymmetric CHO Potential Functions for Cyclobutanecarboxaldehyde. Comparative Study Between Theoretical and Experimental Spectra.

            Journal of Molecular Structure 616, 1-15 (2002). [Abstract]

 

122.     H. Badawi and W. Foerner

            Conformational Analysis and Comparison Between Theoretical and Experimental Vibrational Spectra for Chloroacetyl Isocyanate.

            Spectrochimica Acta A 59, 335-344 (2003). [Abstract]

 

123.     H. Badawi, W. Foerner and Y. S. Oloriegbe

            Investigation of Conformational Stability and Vibrational Spectra of Halomethylsulfo­nyl Isocyanates.

            Journal of Molecular Structure 610, 215-228 (2002). [Abstract]

 

124.     W. Foerner

            Theoretical Vibrational Spectra of Organic Ring Compounds Compared to Experi­ment.

            Proceedings of the 4^th Congress of the International Society for Theoretical Chemical Physics held in Marly-le-Roi, France, July 9-16, 2002, International Journal of Quantum Chemi­stry 99, 533-555 (2004).[Abstract]

 

125.     W. Foerner and W. Utz

            Correlated Ab Initio and Density Functional Calculations on Small Model Molecules for the Unit Cell of Polyparaphenylene in its Aromatic and Quinoidal Forms: Equi­librium Geometries and Vibrational Spectra.

            Journal of Molecular Structure (Theochem) 618, 65-84 (2002).  [Abstract]

 

126.     H.M. Badawi, W. Foerner and K.S. Al-Ghamdi

            Structural Stability and Vibrational Assignments of Halosulfonylazides.

            Journal of Molecular Structure (Theochem) 624, 225-232 (2003). [Abstract]

 

127.     H.M. Badawi, W. Foerner and K.S. Al-Ghamdi

            Theoretical Potential Functions and Vibrational Analysis for Halocarbonyl Azides CXO-NNN (X=F, Cl, and Br).

            Journal of Molecular Modeling 9, 124-133 (2003). [Abstract]

 

128.     H.M. Badawi, W. Foerner and Z.S. Seddigi

            MP2 C-N Barrier and Vibrational Spectra and Assignments for CH₂=CH-N=C=X (X=O,S and Se).

            Journal of Molecular Structure (Theochem) 631, 127-139 (2003).  [Abstract]

 

129.     H.M. Badawi, Z.S. Seddigi and W. Foerner

            Potential Scans for X-MO₂-NCO (M=S and Se and X=F and Cl) and Vibrational Assignments of Haloselenonyl Isocyanates.

            Journal of Molecular Structure (Theo­chem) 634, 137-144 (2003). [Abstract]

 

130.     H.M. Badawi, W. Foerner and K.S. Al-Ghamdi

            Conformational Stability and Normal Coordinate Analyses for 1-Halovinyl Azides CH₂=CX-NNN (X is F, Cl and Br).

            Journal of Molecular Modeling 9, 355-364 (2003). [Abstract]

 

131.     H.M. Badawi, W. Foerner and K.S. Al-Ghamdi

            Conformational and Vibrational Analyses for 2,2-Dihalovinyl Azides CX₂=CH-NNN (X is F and Cl).

            Journal of Molecular Structure (Theo­chem) 638, 147-156 (2003).  [Abstract]

 

132.     H.M. Badawi and W. Foerner

            Vibrational Spectra and their Analyses for Phenylcyanamide.

            Journal of Molecular Structure (Theo­che­m) 673, 223-229 (2004). [Abstract]

 

133.     W. Foerner and H.M. Badawi

            Infrared and Raman Spectra of Polyparaphenylene Dimers in Their Aro­ma­t­ic and Quinoidal Forms for the Detection of Bipolarons in the Charge Trans­port of Conduc­ting Polymer Samples.

            Journal of Molecular Structure (Theo­che­m) 677, 179-198 (2004). [Abstract]

 

134.     H.M. Badawi and W. Foerner

            Normal Coordinate Analyses of 3,5-Dichlorophenylcyanamide.

            Journal of Molecular Modeling 10, 178-184 (2004). [Abstract]

 

135.     H.M. Badawi and W. Foerner

            Analyses of Vibrational Spectra of Nitroso- and Nitroethylenes.

            Journal of Molecular Structure (Theochem) 677, 153-160 (2004). [Abstract]

 

136.     W. Foerner

            Theoretical Study of Bipolaron Dynamics in Polyparaphenylene: I. Derivation of the Formalism and Density Functional (DFT) Calculations on Neutral and Charged Model Systems.

            Journal of Molecular Structure (Theochem) 682, 115-136 (2004). [Abstract]

 

137.     H.M. Badawi, W. Foerner and Z.S. Seddigi

            Theoretical Potential Scans and Vibrational Spectra of Vinyl Selenonyl Halides CH₂=CH-SeO₂X (X is F, Cl and Br).

            Journal of Molecular Modeling 10, 250-258 (2004).  

138.     H.M. Badawi, W. Foerner and K.S. Al-Ghamdi

            Normal Coordinate Analyses and Barrier to Internal Rotation of Nitroso- and Nitroa­zides.

            Spectrochimia Acta A60, 941-949 (2004). [Abstract]

 

139.     H.M. Badawi, W. Foerner and A.A. Al-Saadi

            DFT-B3LYP Versus MP2, MP3 and MP4 Calculations of the Structural Stability of Azidoketene O=C=CH-NNN.

            Journal of Molecular Structure (Theochem) 712, 131-138 (2005). [Abstract]

 

140.     W. Foerner

            Theoretical Study of Bipolaron Dynamics in Polyparaphenylene: II. Density Functio­n­al (DFT) Calculations on Neutral Dimers and Semiempirical One-Particle Cal­­culations on Neutral and Charged Model Chains.

            Collection of Czechoslovak Chemical Communications 70, 689-730 (2005). [Abstract]

 

141.     W. Foerner and H.M. Badawi

            Infrared and Raman Spectra and Vibrational Analy­ses Calculated with Mّller-Plesset Perturbation Theory of Second Order of Nitrosoethylene and its Chlo­ro­derivatives.

            Journal of Molecular Modeling 11, 542-550 (2005). [Abstract]

 

142.     H.M. Badawi and W. Foerner

            Influence of Fluorine Substitution in Nitrosoethylene and their Vibrational Spectra, Cal­cu­lated with Mّller-Plesset Perturbation Theory of Second Order.

            Journal of Molecular Structure (Theochem) 725, 183-189 (2005). [Abstract]

 

143.     W. Foerner, H.M. Badawi and Z.S. Seddigi

            Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO₂-NNN, where X is F, Cl, Br.

            International Journal of Molecular Sciences 6, 230-244 (2005). [Abstract]

 

144.     W. Foerner, H.M. Badawi and Z.S. Seddigi

            Equilibrium Constants of the Conformational Inversion and Vibrational Analyses of Vi­­nyl­fluo­rogermanes.

            Asian Journal of Spectroscopy 9, 1-19 (2005). [Abstract]

 

145.     W. Foerner, H.M. Badawi and Z.S. Seddigi

            Comparison of the Quality of DFT Versus MP2 and MP3 Total Energies and an Unexpected Size Effect in the Conformational Equilibria Together with the Vibratio­nal Analyses of Vinylhalogermanes.

            Asian Journal of Spectroscopy 10, 15-36 (2006). [Abstract]

 

146.     W. Foerner and H.M. Badawi

            Symmetric Ring Puckering Potential in Thietane-1,1-dioxide Compared to Experiment and Analysis of Theoretical Vibrational Spectra.

            International Journal of Quantum Chemistry 107, 469-479 (2007). [Abstract]

 

147.     H.M. Badawi and W. Foerner

            Analysis of the Asymmetric Ring Puckering Potential in 1-Oxo-1-Chloro-Phospheta­ne and Analysis of Theoretical Vibrational Spectra.

            Asian Journal of Spectroscopy 10, 37-51 (2006). [Abstract]

 

148.     H.M. Badawi and W. Foerner

            Conformational Analysis and Vibrational Assignments of 2,2,3,3-tetrafluoro-1-propanol, CHF₂CF₂CH₂OH as Three Rotors System.

            Spectrochimica Acta A66, 1352-1360 (2007). [Abstract]

 

149.     W. Foerner and H. M. Badawi

            Comparison of the Conformational Stability for Several Vinylhalomethanes and Silanes with Experiment using MP2 Perturbation Theory and DFT.

            Collection of Czechoslovak Chemical Communications 72, 15-50 (2007). [Abstract]

 

150.     W. Foerner and H. M. Badawi

            The Conformational Stability of Several Vinylhalomethanes, Silanes, and Germanes  using MP Perturbation Theory up to Fourth Order and DFT To­geth­er with a Valence Triple Zeta Basis Set with Polarization Functions, Compared with Ex­perimental Results.

            Canadian Journal of Analytical Sciences and Spectroscopy 52, 101-119 (2007).

 

151.     H. M. Badawi, W. Foerner and A. A. Al-Suwaiyan

            DFT and MP2 Ring Puckering Potential Functions, Vibrational Analysis and Compa­rison with Experiment for 3-Chloro-1,3-thiaphosphetane-3-oxide, -3-sulfide c-SC₂H₄P-XCl (X is O or S) and 1,3-Dithietane-1,1-dioxide c-SC₂H₄S-O₂.

            Journal of Molecular Structure 875, 189-197 (2008). [Abstract]

 

152.     H. M. Badawi, W. Foerner and Shaikh A. Ali

            Three Rotor Potential Energy Scans, Conformational Equilibrium Constants and Vibrational Analysis of 3-Fluoro-1-propanol CH₂FCH₂CH₂OH

            Spectrochimica Acta A 69, 263-271 (2008). [Abstract]

 

153.     H. M. Badawi, W. Foerner, B. El-Ali, and A-R.A.H. Al-Durais

            Ring Inversion, Structural Stability and Vibrational Assignments of Sulfolane

            c-C₄H₈SO₂ and 3-Sulfolene c-C₄H₆SO₂.

            Spectrochimica Acta A (submitted: 23.5.2007; accepted 23.9.2007; SAA 07D-328; proof: 7.11.2007, Ref. SAA 6397; some tables are in the electronic version).

 

154.     W. Foerner and H. M. Badawi

            Study on the Absence of Conjugation in and Vibrational Spectra and Assignments of Vinyl- and Phenyldi­chloro­phosphine Oxides and Sulfides and Comparison to Experi­ments.

            Collection of Czechoslowak Chemical Communica­tions (submitted 10.11.07; CCCC/2007/00167; referee report: 16.2.2008; revised submitted: 7.3.08)  

155.     H. M. Badawi and W. Foerner

            Solvent dependence of conformational stability and analysis of vibrational spectra of 2,2,3,3,3-pentafluoro-1-propanol.

            Spectrochimica Acta A (submitted: 27.11.2007; accepted 27.12.07; SAA-D-07-00959R1; proof: 24.1.2008; SAA6510 1-10).

 

156.     H.M. Badawi and W. Foerner

            Study of Vibrational Spectra and their Assignments for Phenyl­phosphonic and Phe­nylthio­phosphonic Acids and Comparison to Experiments.

            Journal of Chemical Sciences (submitted: 11.12.2007; JCSC-D-08-00010) \

 

157.     H.M. Badawi and W. Foerner

            Analysis of Vibrational Spectra of 3-halo-1-propanols CH₂XCH₂CH₂OH (X is Cl and Br).

            Spectrochimica Acta A (submitted: 15.2.2008; accepted 3.3.2008; SAA-D-08-001­66).

 

158.     W. Foerner and H.M. Badawi

            Study of Theoretical Vibrational Spectra and their Assignments in Vinylphosphonic and Vinylthiophosphonic Acids.

            Journal of Theoretical and Computational Chemistry (submitted: 15.1.2008; JTCC-D-08-00011; referee reports: 7.3.08).

 

159.     H.M. Badawi, W. Foerner and A. A. Suwaiyan

            Anomeric effect, ring inversion, structural stability and vibrational assignments of 2-chloro-1,3,2-dioxaphospholane 2-oxids and 2-sulfide, c-C₂H₄O₂PXCl (X is O or S).

            Journal of Molecular Structure (submitted: 13.1.2008).

 

6. Books

             J. Ladik and W. Foerner

            The Beginnings of Cancer in the Cell; An Interdisciplinary Approach.

            Springer Publishing Comp., Berlin, Heidelberg, New York, London, Tokyo,

            ISBN 3-540-57962-1 (Berlin), ISBN 0-387-57962-1 (New York), 1994, 194 pages.