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1

Coupled cluster studies. III. Comparison of the numerical behaviour of coupled cluster doubles with configuration interaction and perturbation theory. Basis set and geometry optimizations

Wolfgang Förner, Laura Pylypow, Jiří Čížek

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 856 KB

english, 1986

2

ROTATIONAL BARRIERS AND VIBRATIONAL SPECTRA OF PHENYL KETENE, AZIDE, AND ISOCYANATE

FÖRNER, WOLFGANG, BADAWI, HASSAN M.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 1016 KB

english, 2010

3

Formulation of the coupled cluster theory with localized orbitals in correlation calculations on polymers

Wolfgang Förner

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 1.48 MB

english, 1992

4

Coupled cluster studies. IV. Analysis of the correlated wavefunction in canonical and localized orbital basis for ethylene, carbon monoxide, and carbon dioxide

Wolfgang Förner

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.19 MB

english, 1987

5

〉 approximation for soliton dynamics in proteins

Förner, Wolfgang

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 578 KB

english, 1996

6

Conformational analysis and vibrational assignments of 2,2,3,3-tetrafluoro-1-propanol CHF2CF2CH2OH as three-rotors system

Hassan M. Badawi, Wolfgang Förner

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2007

Language:

english

File:

PDF, 306 KB

english, 2007

7

Effects of temperature and interchain coupling on Davydov solitons

Wolfgang Förner

Journal:

Physica D: Nonlinear Phenomena

Year:

1993

Language:

english

File:

PDF, 1.29 MB

english, 1993

8

Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br)

Hassan M. Badawi, Wolfgang Förner, Khalid S. Al-Ghamdi

Journal:

Journal of Molecular Modeling

Year:

2003

Language:

english

File:

PDF, 692 KB

english, 2003

9

A study of the conformational profile and the vibrational spectra of the plant hormone indole-3-acetic acid

Förner, Wolfgang, Badawi, Hassan M.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 310 KB

english, 2014

10

Conformational and vibrational analyses for 2,2-dihalovinyl azides CX2CH–NNN (X is F and CI)

Hassan M Badawi, Wolfgang Förner, Khalid S Al-Ghamidi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 163 KB

english, 2003

11

Equilibrium Structures and Vibrational Assignments for Isoamyl Alcohol and tert-Amyl Alcohol: A Density Functional Study

Förner, Wolfgang, Badawi, Hassan M.

Journal:

Zeitschrift für Naturforschung B

Year:

2013

Language:

english

File:

PDF, 1.76 MB

english, 2013

12

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

Förner, Wolfgang, Badawi, Hassan, Seddigi, Zaki

Journal:

International Journal of Molecular Sciences

Year:

2005

Language:

english

File:

PDF, 363 KB

english, 2005

13

Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene

Wolfgang Förner

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 775 KB

english, 2000

14

Ring inversion, structural stability and vibrational assignments of sulfolane c-C4H8SO2 and 3-sulfolene c-C4H6SO2

Hassan M. Badawi, Wolfgang Förner, Bassam El Ali, Abdul-Razzag A.H. Al-Durais

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2008

Language:

english

File:

PDF, 466 KB

english, 2008

15

Numerical application of the coupled cluster theory with localized orbitals to polymers. I. Total correlation energy per unit cell

Yuan-Jie Ye, Wolfgang Förner, Janos Ladik

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.86 MB

english, 1993

16

Analysis of the molecular structure and vibrational spectra of the indole based analgesic drug indomethacin

Badawi, Hassan M., Förner, Wolfgang

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 772 KB

english, 2014

17

Investigation of soliton dynamics in excited polyacetylene

Rubner, Oliver, Förner, Wolfgang, Ladik, Janos

Journal:

Synthetic Metals

Year:

1993

Language:

english

File:

PDF, 849 KB

english, 1993

18

Electronic-band-structure calculations and soliton dynamics for polyketene and related compounds

Förner, Wolfgang, Ladik, János J.

Journal:

Physical Review B

Year:

1991

Language:

english

File:

PDF, 874 KB

english, 1991

19

A DFT ANALYSIS OF THE MOLECULAR STRUCTURES AND VIBRATIONAL SPECTRA OF 4,4′-SULFONYLDIPHENOL

FÖRNER, WOLFGANG, BADAWI, HASSAN M.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 193 KB

english, 2012

20

Three rotor potential energy scans, conformational equilibrium constants and vibrational analysis of 3-fluoro-1-propanol CH2FCH2CH2OH

Hassan M. Badawi, Wolfgang Förner, Shaikh A. Ali

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2008

Language:

english

File:

PDF, 359 KB

english, 2008

21

Vibrational spectra and analyses of phenylcyanamide

Hassan M. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

22

Analysis of the infrared and Raman spectra of the symmetrically substituted 1,3-diphenylurea and 1,3-diphenylacetone (dibenzyl ketone)

Hassan M. Badawi, Wolfgang Förner

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2012

Language:

english

File:

PDF, 371 KB

english, 2012

23

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

Wolfgang Förner

Journal:

Journal of Molecular Modeling

Year:

1996

Language:

english

File:

PDF, 4.12 MB

english, 1996

24

Vibrational spectra and assignments of 3-phenylprop-2-en-1-ol (cinnamyl alcohol) and 3-phenyl-1-propanol

Hassan M. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 406 KB

english, 2011

25

A comparative study of the infrared and Raman spectra of aniline and o-, m-, p-phenylenediamine isomers

Badawi, Hassan M., Förner, Wolfgang, Ali, Shaikh A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2013

Language:

english

File:

PDF, 824 KB

english, 2013

26

Calculation of Electronic Spectra of Trans-Polyacetylene

Förner, Wolfgang

Journal:

Physica Scripta

Year:

1998

Language:

english

File:

PDF, 278 KB

english, 1998

27

Theoretical vibrational spectra of organic ring compounds compared to experiment

Wolfgang Förner

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 325 KB

english, 2004

28

Nonlinear Charge Carriers in Polyacetylene

Wolfgang Förner, Wolfram Utz

Journal:

Journal of Molecular Modeling

Year:

1998

Language:

english

File:

PDF, 644 KB

english, 1998

29

Numerical application of the coupled cluster theory with localized orbitals to polymers II. Optimal localization of Wannier functions and the correlation energy in different approximations

Reinhard Knab, Wolfgang Förner, Jiří Čížek, Janos Ladik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.98 MB

english, 1996

30

Soliton dynamics in a formamide stack using a Taylor-series expansion for the potential surface. II. The Pariser-Parr-Pople Hamiltonian

Förner, Wolfgang, Ladik, János, Otto, Peter, Martino, Frank

Journal:

Physical Review A

Year:

1989

Language:

english

File:

PDF, 373 KB

english, 1989

31

ANALYSIS OF THE VIBRATIONAL SPECTRA OF 3,4-DIHYDROXY- AND 4-HYDROXY-3-METHOXYPHENYLACETIC ACIDS AND THE RING BREATHING MODE IN THEIR RAMAN SPECTRA

FÖRNER, WOLFGANG, BADAWI, HASSAN M.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 624 KB

english, 2011

32

Davydov soliton dynamics: Initial state, boundary conditions, and numerical procedure

Wolfgang Förner

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 3.33 MB

english, 1992

33

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

Hassan M. Badawi, Wolfgang Förner

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2008

Language:

english

File:

PDF, 582 KB

english, 2008

34

Normal coordinate analyses of 3,5-dichlorophenylcyanamide

HassanM. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 222 KB

english, 2004

35

Spin contamination, disorder effects, and soliton dynamics in the Pariser-Parr-Pople model of trans -polyacetylene

Förner, Wolfgang

Journal:

Physical Review B

Year:

1991

Language:

english

File:

PDF, 1.22 MB

english, 1991

36

Density functional calculations of vibrational wavenumbers, ring puckering, and asymmetric CHO potential functions for cyclobutanecarboxaldehyde: comparative study between theoretical and experimental spectra

Hassan M. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure

Year:

2002

Language:

english

File:

PDF, 433 KB

english, 2002

37

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

Wolfgang Förner, Hassan M. Badawi

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 162 KB

english, 2000

38

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

Hassan M. Badawi, Wolfgang Förner, Abdulaziz A. Suwaiyan

Journal:

Journal of Molecular Structure

Year:

2009

Language:

english

File:

PDF, 405 KB

english, 2009

39

The Pariser-Parr-Pople model for trans-polyenes. I. Ab initio and semiempirical study of the bond alternation in trans-butadiene

Wolfgang Förner

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.19 MB

english, 1992

40

Influence of fluorine substitution in nitrosoethylene and their vibrational spectra, calculated with Møller-Plesset perturbation theory of second order

Hassan M. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

41

Conformational stability and normal coordinate analyses for 1-halovinyl azides CH2=CX–NNN (X is F, Cl and Br)

HassanM. Badawi, Wolfgang Förner, KhalidS. Al-Ghamdi

Journal:

Journal of Molecular Modeling

Year:

2003

Language:

english

File:

PDF, 328 KB

english, 2003

42

Multiquantum states derived from Davydov's ansatz : II. An exact special case solution for the Su-Schrieffer-Heeger Hamiltonian and its relation to the state

Förner, Wolfgang

Journal:

Journal of Physics Condensed Matter

Year:

1998

Language:

english

File:

PDF, 702 KB

english, 1998

43

DFT and MP2 Study of the Molecular Structure and Vibrational Spectra of the Anticancer Agent Cyclophosphamide

Badawi, Hassan M., Förner, Wolfgang

Journal:

Zeitschrift für Naturforschung B

Year:

2012

Language:

english

File:

PDF, 1019 KB

english, 2012

44

Quantum and disorder effects in Davydov soliton theory

Förner, Wolfgang

Journal:

Physical Review A

Year:

1991

Language:

english

File:

PDF, 1.10 MB

english, 1991

45

DFT and MP2 ring puckering potential functions, vibrational analysis and comparison with experiment for 3-chloro-1,3-thiaphosphetane 3-oxide, 3-sulfide and 1,3-dithietane 1,1-dioxide

Hassan M. Badawi, Wolfgang Förner, Abdul-Aziz Al-Suwaiyan

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 548 KB

english, 2008

46

Potential function scans and potential energy distributions for 3-chloro and 3-fluoropropanals

Hassan M Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 251 KB

english, 2001

47

Normal coordinate analyses and barrier to internal rotation of nitroso- and nitroazides

Hassan M Badawi, Wolfgang Förner, Khalid S Al-Ghamdi

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2004

Language:

english

File:

PDF, 131 KB

english, 2004

48

A DFT Analysis of the Molecular Structures and Vibrational Spectra of Diphenylsulfone and 4,4'-Sulfonyldianiline (Dapsone)

Förner, Wolfgang, Badawi, Hassan M.

Journal:

Zeitschrift für Naturforschung B

Year:

2011

Language:

english

File:

PDF, 327 KB

english, 2011

49

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

HassanM. Badawi, Wolfgang Förner, AliA. Al-Rayyes

Journal:

Journal of Molecular Modeling

Year:

1998

Language:

english

File:

PDF, 102 KB

english, 1998

50

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

Wolfgang Förner

Journal:

Journal of Molecular Modeling

Year:

1996

Language:

english

File:

PDF, 1.11 MB

english, 1996

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