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1

Surface characterization and sorption efficacy of tire-obtained carbon: experimental and semiempirical study of rhodamine B adsorption

Saleh, Tawfik A., Al-Saadi, Abdulaziz A.

Journal:

Surface and Interface Analysis

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

2

Title of the paper: Conformational, NBO, NLO, HOMO-LUMO, NMR, electronic spectral study and molecular docking study of N,N-Dimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine

Resmi, K.S., Haruna, Kabiru, MaryY, Sheena, Panicker, C. Yohannan, Saleh, Tawfik A., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian

Journal:

Journal of Molecular Structure

Year:

2016

Language:

english

File:

PDF, 2.08 MB

english, 2016

3

Synthesis, characterization and in vitro cytotoxicity of platinum(II) complexes of selenones [Pt(selenone) 2 Cl 2 ]

Altoum, Ali Osman S., Alhoshani, Ali, Alhosaini, Khalid, Altaf, Muhammad, Ahmad, Saeed, Popoola, Saheed A., Al-Saadi, Abdulaziz A., Sulaiman, Adam A., Isab, Anvarhusein A.

Journal:

Journal of Coordination Chemistry

Year:

2017

Language:

english

File:

PDF, 828 KB

english, 2017

4

Synthesis, conformational, characterisation and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione

Murthy, P. Krishna, Suneetha, V., Smitha, M., Mary, Y. Sheena, Armaković, Stevan, Armaković, Sanja J., Rao, R. Sreenivasa, Suchetan, P.A., Al-Saadi, Abdulaziz A., Pavithran, Rani

Journal:

Journal of Molecular Structure

Year:

2018

Language:

english

File:

PDF, 2.98 MB

english, 2018

5

Impact of electron-withdrawing and electron-donating substituents on the corrosion inhibitive properties of benzimidazole derivatives: A quantum chemical study

Abdulazeez, Ismail, Khaled, Mazen, Al-Saadi, Abdulaziz A.

Journal:

Journal of Molecular Structure

Year:

2019

Language:

english

File:

PDF, 1.21 MB

english, 2019

6

Conformational stability and normal coordinate analyses of imidoylketene OCCH–CHNH

Hassan M. Badawi, Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

7

Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

Abdulaziz A. Al-Saadi, Jaan Laane

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 1.03 MB

english, 2007

8

Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine

Abdulaziz A. Al-Saadi, Jaan Laane

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2008

Language:

english

File:

PDF, 564 KB

english, 2008

9

Theoretical vibrational spectra and analyses of isocyanatoketene OCCH–NCO

Hassan M. Badawi, Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

10

DFT-B3LYP versus MP2, MP3 and MP4 calculations of the structural stability of azidoketene O=C=CH–NNN

Hassan M. Badawi, Wolfgang Förner, Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 151 KB

english, 2004

11

Theoretical potential functions of halocarbonyl ketenes and halocarbonyl isocyanates and vibrational spectra of the bromides

Abdulaziz A. Al-Saadi, Hassan M. Badawi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 171 KB

english, 2002

12

Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations

Wolfgang Förner, Hassan M. Badawi, Abdulaziz A. Al-Saadi, Sk. Asrof Ali

Journal:

Journal of Molecular Modeling

Year:

2001

Language:

english

File:

PDF, 128 KB

english, 2001

13

The ring-puckering potential energy function and theoretical calculations for silacyclopent-2-ene-d0 and 1,1-d2 and the difluoro and dichloro derivatives

Abdulaziz A. Al-Saadi, Niklas Meinander, Jaan Laane

Journal:

Journal of Molecular Spectroscopy

Year:

2007

Language:

english

File:

PDF, 220 KB

english, 2007

14

Structural stability, NH2 inversion and vibrational assignments of 2,4,6-trichloroaniline and 2,3,5,6-tetrachloroaniline

Hassan M. Badawi, Wolfgang Förner, Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure

Year:

2009

Language:

english

File:

PDF, 402 KB

english, 2009

15

Conformational profile and vibrational assignments of hippuric and 4-aminohippuric acids

Hassan M. Badawi, Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 535 KB

english, 2011

16

Structural properties and vibrational spectra of 2-formyloxazole and its 2-thioformyl and 2-selenoformyl derivatives

Zulhusni B. Saad, Shu Xian Chong, Zhi Xiang Wong, Hassan H. Abdallah, Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 705 KB

english, 2011

17

Conformational analysis and vibrational assignments of benzohydroxamic acid and benzohydrazide

Abdulaziz A. Al-Saadi

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 721 KB

english, 2012

18

Further insights on the molecular structure, vibrational spectra and ring-puckering potentials of silacyclopent-3-ene and its 1,1-dihalo derivatives: Ab initio and DFT study

Abdulaziz A. Al-Saadi

Journal:

Vibrational Spectroscopy

Year:

2012

Language:

english

File:

PDF, 1.31 MB

english, 2012

19

Adsorption of lead ions from aqueous solution using porous carbon derived from rubber tires: Experimental and computational study

Saleh, Tawfik A., Gupta, Vinod K., Al-Saadi, Abdulaziz A.

Journal:

Journal of Colloid and Interface Science

Year:

2013

Language:

english

File:

PDF, 593 KB

english, 2013

20

The vibrational assignments of the infrared and Raman spectra of the symmetrically substituted 2,3-diphenylquinoxaline and its N,N′-dioxide: Experimental and computational study

Badawi, Hassan M., Al-Saadi, Abdulaziz A., Ali, Shaikh A.

Journal:

Journal of Molecular Structure

Year:

2014

Language:

english

File:

PDF, 716 KB

english, 2014

21

Intermolecular hydroamination versus stereoregular polymerization of phenylacetylene by rhodium catalysts based on N–O bidentate ligands

Jaseer, E.A., Casado, Miguel A., Al-Saadi, Abdulaziz A., Oro, Luis A.

Journal:

Inorganic Chemistry Communications

Year:

2014

Language:

english

File:

PDF, 259 KB

english, 2014

22

BiOCl-assisted photodegradation of Rhodamine B under white light and monochromatic green pulsed laser irradiation

Gondal, Mohammed A., Chang, Xiaofeng, Al-Saadi, Abdulaziz A., Yamani, Zain H., Zhang, Jun, Ji, Guangbin

Journal:

Journal of Environmental Science and Health Part A

Year:

2012

Language:

english

File:

PDF, 1.01 MB

english, 2012

23

Vibrational spectra of 3,5-diamino-6-chloro-N-(diaminomethylene) pyrazine-2-carboxamide: Combined experimental and theoretical studies

Sakthivel, S., Alagesan, T., Al-Saadi, Abdulaziz A., Renuga, S., Muthu, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.83 MB

english, 2014

24

Carbonaceous adsorbent prepared from waste tires: Experimental and computational evaluations of organic dye methyl orange

Saleh, Tawfik A., Al-Saadi, Abdulaziz A., Gupta, Vinod Kumar

Journal:

Journal of Molecular Liquids

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

25

Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Renjith, R., Mary, Y. Sheena, Panicker, C. Yohannan, Varghese, Hema Tresa, Pakosińska-Parys, Magdalena, Van Alsenoy, C., Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

26

Spectroscopic and computational evaluation of cadmium adsorption using activated carbon produced from rubber tires

Al-Saadi, Abdulaziz A., Saleh, Tawfik A., Gupta, Vinod Kumar

Journal:

Journal of Molecular Liquids

Year:

2013

Language:

english

File:

PDF, 984 KB

english, 2013

27

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations

Sheena Mary, Y., Raju, K., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Thiemann, Thies, Van Alsenoy, Christian

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

28

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations

Mary, Y. Sheena, Raju, K., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Thiemann, Thies

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.27 MB

english, 2014

29

FT-IR, molecular structure, first order hyperpolarizability, MEP, HOMO and LUMO analysis and NBO analysis of 4-[(3-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid

Raju, Rahul, Panicker, C. Yohannan, Nayak, Prakash S., Narayana, B., Sarojini, B.K., Van Alsenoy, C., Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 764 KB

english, 2015

30

Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations

Lukose, Jilu, Yohannan Panicker, C., Nayak, Prakash S., Narayana, B., Sarojini, B.K., Van Alsenoy, C., Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 701 KB

english, 2015

31

Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Al-Abdullah, Ebtehal S., Mary, Y. Sheena, Panicker, C. Yohannan, El-Brollosy, Nasser R., El-Emam, Ali A., Van Alsenoy, Christian, Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

32

Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO–LUMO of midodrine by using density functional methods

Shahidha, R., Al-Saadi, Abdulaziz A., Muthu, S.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.75 MB

english, 2015

33

FT-IR, molecular structure, first order hyperpolarizability, NBO analysis, HOMO and LUMO and MEP analysis of 1-(10H-phenothiazin-2-yl)ethanone by HF and density functional methods

Vipin Das, K.G., Yohannan Panicker, C., Narayana, B., Nayak, Prakash S., Sarojini, B.K., Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

34

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Haress, Nadia G., Al-Omary, Fatmah, El-Emam, Ali A., Mary, Y. Sheena, Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., War, Javeed Ahmad, Van Alsenoy, Christian

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

35

Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone

Sheena Mary, Y., Yamuna, T.S., Yohannan Panicker, C., Yathirajan, H.S., Siddegowda, M.S., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

36

Structure, Vibrational Spectra, and DFT and ab Initio Calculations of Silacyclobutanes

Al-Saadi, Abdulaziz A., Laane, Jaan

Journal:

Organometallics

Year:

2008

Language:

english

File:

PDF, 207 KB

english, 2008

37

Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol

Mary, Y. Sheena, Panicker, C. Yohannan, Kavitha, C.N., Yathirajan, H.S., Siddegowda, M.S., Cruz, Sandra M.A., Nogueira, Helena I.S., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

38

Theoretical Studies on the Mechanism of Iridium-Catalyzed Alkene Hydrogenation by the Cationic Complex [IrH 2 (NCMe) 3 (P i Pr 3 )] +

Polo, Victor, Al-Saadi, Abdulaziz A., Oro, Luis A.

Journal:

Organometallics

Year:

2014

Language:

english

File:

PDF, 1.62 MB

english, 2014

39

FT-IR, NBO, HOMO–LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone

Mary, Y. Sheena, Panicker, C. Yohannan, Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

40

Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

Mary, Y. Sheena, Panicker, C. Yohannan, Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad, Fun, H.K.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 598 KB

english, 2015

41

Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agent

Haress, Nadia G., El-Emam, Ali A., Al-Deeb, Omar A., Panicker, C. Yohannan, Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad, Srivastava, S.K.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

42

Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone

Al-Saadi, Abdulaziz A., Laane, Jaan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 87 KB

english, 2007

43

Spectroscopic and Computational Studies of the Intramolecular Hydrogen Bonding of 2-Indanol

Al-Saadi, Abdulaziz A., Wagner, Martin, Laane, Jaan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 301 KB

english, 2006

44

Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 2. Infrared and Raman Spectral Studies at High Temperatures

Ocola, Esther J., Al-Saadi, Abdulaziz A., Mlynek, Cornelia, Hopf, Henning, Laane, Jaan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 347 KB

english, 2010

45

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 5-tert-Butyl-6-chloro-N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

Bhagyasree, J.B., Varghese, Hema Tresa, Panicker, C. Yohannan, Van Alsenoy, Christian, Al-Saadi, Abdulaziz A., Dolezal, Martin, Samuel, Jadu

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

46

Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 1. Theoretical Calculations

Al-Saadi, Abdulaziz A., Ocola, Esther J., Laane, Jaan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 957 KB

english, 2010

47

Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agent

Al-Omary, Fatmah A.M., Raj, Asha, Raju, K., Panicker, C. Yohannan, Haress, Nadia G., El-Emam, Ali A., El-Ashmawy, Mahmoud B., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.47 MB

english, 2015

48

Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

Sheena Mary, Y., Yohannan Panicker, C., Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, Christian, War, Javeed Ahmad

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.12 MB

english, 2015

49

Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde

Mary, Y. Sheena, Panicker, C. Yohannan, Sapnakumari, M., Narayana, B., Sarojini, B.K., Al-Saadi, Abdulaziz A., Van Alsenoy, C., War, Javeed Ahmad, Fun, H.K.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.19 MB

english, 2015

50

Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory

Sheela, N.R., Muthu, S., Sampathkrishnan, S., Al-Saadi, Abdulaziz A.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.06 MB

english, 2015

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