| Year |
Citation |
Score |
| 2021 |
Haroon M, Iali W, Al-Saadi AA. Conformational analysis and concentration detection of linuron: Spectroscopic NMR and SERS study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 263: 120223. PMID 34329849 DOI: 10.1016/j.saa.2021.120223 |
0.415 |
|
| 2020 |
Al-Saadi AA. Piloty's acid and its hydrazide analogue: Insights from the density functional theory and vibrational spectroscopy on the conformational stability and chemical reactivity. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 249: 119317. PMID 33360061 DOI: 10.1016/j.saa.2020.119317 |
0.383 |
|
| 2020 |
Al-Saadi AA, Haroon M, Popoola SA, Saleh TA. Sensitive SERS detection and characterization of procaine in aqueous media by reduced gold nanoparticles Sensors and Actuators B: Chemical. 304: 127057. DOI: 10.1016/J.Snb.2019.127057 |
0.385 |
|
| 2020 |
Haroon M, Abdulazeez I, Saleh TA, Al-Saadi AA. SERS-based trace-level quantification of sulindac: Spectroscopic and molecular modeling evaluation Journal of Molecular Liquids. 312: 113402. DOI: 10.1016/J.Molliq.2020.113402 |
0.391 |
|
| 2020 |
Abdelbassit MS, Popoola SA, Saleh TA, Abdallah HH, Al-Saadi AA, Alhooshani KR. DFT and Kinetic Evaluation of Chloromethane Removal Using Cost-Effective Activated Carbon Arabian Journal For Science and Engineering. 45: 4705-4716. DOI: 10.1007/S13369-020-04458-X |
0.322 |
|
| 2019 |
Haruna K, Kumar VS, Armaković SJ, Armaković S, Mary YS, Thomas R, Popoola SA, Almohammedi AR, Roxy MS, Al-Saadi AA. Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 117580. PMID 31748158 DOI: 10.1016/J.Saa.2019.117580 |
0.444 |
|
| 2019 |
Haruna K, Kumar VS, Sheena Mary Y, Popoola SA, Thomas R, Roxy MS, Al-Saadi AA. Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea. Heliyon. 5: e01987. PMID 31304416 DOI: 10.1016/J.Heliyon.2019.E01987 |
0.521 |
|
| 2019 |
Ditta A, Nawaz H, Mahmood T, Majeed MI, Tahir M, Rashid N, Muddassar M, Al-Saadi AA, Byrne HJ. Principal components analysis of Raman spectral data for screening of Hepatitis C infection. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 221: 117173. PMID 31158766 DOI: 10.1016/J.Saa.2019.117173 |
0.308 |
|
| 2019 |
Abdulazeez I, Khaled M, Al-Saadi AA. Impact of electron-withdrawing and electron-donating substituents on the corrosion inhibitive properties of benzimidazole derivatives: A quantum chemical study Journal of Molecular Structure. 1196: 348-355. DOI: 10.1016/J.Molstruc.2019.06.082 |
0.424 |
|
| 2019 |
Murthy PK, Suneetha V, Smitha M, Mary YS, Armaković S, Armaković SJ, Rao RS, Suchetan P, Al-Saadi AA, Pavithran R. Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione Journal of Molecular Structure. 1175: 269-279. DOI: 10.1016/J.Molstruc.2018.08.003 |
0.48 |
|
| 2019 |
Kamran M, Haroon M, Popoola SA, Almohammedi A, Al-Saadi AA, Saleh TA. Characterization of valeric acid using substrate of silver nanoparticles with SERS Journal of Molecular Liquids. 273: 536-542. DOI: 10.1016/J.Molliq.2018.10.037 |
0.342 |
|
| 2019 |
Abdulazeez I, Popoola SA, Saleh TA, Al-Saadi AA. Spectroscopic, DFT and trace detection study of procaine using surface-enhanced Raman scattering technique Chemical Physics Letters. 730: 617-622. DOI: 10.1016/J.Cplett.2019.06.067 |
0.387 |
|
| 2019 |
Khan MU, Ibrahim M, Khalid M, Jamil S, Al-Saadi AA, Janjua MRSA. Quantum chemical designing of indolo[3,2,1-jk]carbazole-based dyes for highly efficient nonlinear optical properties Chemical Physics Letters. 719: 59-66. DOI: 10.1016/J.Cplett.2019.01.043 |
0.362 |
|
| 2019 |
Khan MU, Ibrahim M, Khalid M, Qureshi MS, Gulzar T, Zia KM, Al-Saadi AA, Janjua MRSA. First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications Chemical Physics Letters. 715: 222-230. DOI: 10.1016/J.Cplett.2018.11.051 |
0.376 |
|
| 2019 |
Abdulazeez I, Zeino A, Kee CW, Al-Saadi AA, Khaled M, Wong MW, Al-Sunaidi AA. Mechanistic studies of the influence of halogen substituents on the corrosion inhibitive efficiency of selected imidazole molecules: A synergistic computational and experimental approach Applied Surface Science. 471: 494-505. DOI: 10.1016/J.Apsusc.2018.12.028 |
0.405 |
|
| 2019 |
Al-Saadi AA. Understanding the Influence of Electron-Donating and Electron-Withdrawing Substituents on the Anticorrosive Properties of Imidazole: A Quantum-Chemical Approach Arabian Journal For Science and Engineering. 45: 153-166. DOI: 10.1007/S13369-019-04167-0 |
0.402 |
|
| 2018 |
Onawole AT, Popoola SA, Saleh TA, Al-Saadi AA. Silver-loaded graphene as an effective SERS substrate for clotrimazole detection: DFT and spectroscopic studies. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 201: 354-361. PMID 29763829 DOI: 10.1016/J.Saa.2018.05.018 |
0.483 |
|
| 2018 |
Khan MU, Khalid M, Ibrahim M, Braga AAC, Safdar M, Al-Saadi AA, Janjua MRSA. First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers The Journal of Physical Chemistry C. 122: 4009-4018. DOI: 10.1021/Acs.Jpcc.7B12293 |
0.436 |
|
| 2018 |
Saleh TA, Al-Shalalfeh MM, Al-Saadi AA. Silver loaded graphene as a substrate for sensing 2-thiouracil using surface-enhanced Raman scattering Sensors and Actuators B: Chemical. 254: 1110-1117. DOI: 10.1016/J.Snb.2017.07.179 |
0.363 |
|
| 2018 |
Abdulazeez I, Basheer C, Al-Saadi AA. Selective colorimetric sensing of nickel (II) ions using 2-hydroxy-5-nitrobenzaldehyde-4-hydroxybenzoylhydrazone ligand: Spectroscopic and DFT insights Journal of Molecular Liquids. 264: 58-65. DOI: 10.1016/J.Molliq.2018.05.037 |
0.307 |
|
| 2018 |
Popoola SA, Ullah N, Al-Saadi AA. Spectroscopic and DFT assessment of bridging ligand effect on the structural and electronic properties of dinuclear iridium- and rhodium-based complexes Inorganica Chimica Acta. 482: 299-306. DOI: 10.1016/J.Ica.2018.06.026 |
0.353 |
|
| 2018 |
Seliman AA, Altaf M, Onawole AT, Al-Saadi A, Ahmad S, Alhoshani A, Bhatia G, Isab AA. Synthesis, X-ray structure and cytotoxicity evaluation of carbene-based gold(I) complexes of selenones Inorganica Chimica Acta. 476: 46-53. DOI: 10.1016/J.Ica.2018.01.032 |
0.3 |
|
| 2018 |
Onawole AT, Abdul Halim M, Ullah N, Al-Saadi AA. Structural, spectroscopic and docking properties of resorcinol, its -OD isotopomer and dianion derivative: a comparative study Structural Chemistry. 29: 403-414. DOI: 10.1007/S11224-017-1037-5 |
0.515 |
|
| 2017 |
Al-Shalalfeh MM, Onawole AT, Saleh TA, Al-Saadi AA. Spherical silver nanoparticles as substrates in surface-enhanced Raman spectroscopy for enhanced characterization of ketoconazole. Materials Science & Engineering. C, Materials For Biological Applications. 76: 356-364. PMID 28482538 DOI: 10.1016/J.Msec.2017.03.081 |
0.353 |
|
| 2017 |
Altoum AOS, Alhoshani A, Alhosaini K, Altaf M, Ahmad S, Popoola SA, Al-Saadi AA, Sulaiman AA, Isab AA. Synthesis, characterization and in vitro cytotoxicity of platinum(II) complexes of selenones [Pt(selenone)2Cl2] Journal of Coordination Chemistry. 70: 1020-1031. DOI: 10.1080/00958972.2017.1287355 |
0.39 |
|
| 2017 |
Saleh TA, Al-Shalalfeh MM, Onawole AT, Al-Saadi AA. Ultra-trace detection of methimazole by surface-enhanced Raman spectroscopy using gold substrate Vibrational Spectroscopy. 90: 96-103. DOI: 10.1016/J.Vibspec.2017.03.009 |
0.38 |
|
| 2017 |
Onawole A, Al-Ahmadi A, Mary Y, Panicker C, Ullah N, Armaković S, Armaković S, Van Alsenoy C, Al-Saadi A. Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor Journal of Molecular Structure. 1147: 266-280. DOI: 10.1016/J.Molstruc.2017.06.107 |
0.499 |
|
| 2017 |
Saleh TA, Al-Shalalfeh MM, Al-Saadi AA. Silver nanoparticles for detection of methimazole by surface-enhanced Raman spectroscopy Materials Research Bulletin. 91: 173-178. DOI: 10.1016/J.Materresbull.2017.03.041 |
0.379 |
|
| 2017 |
Seliman AA, Altaf M, Onawole AT, Ahmad S, Ahmed MY, Al-Saadi AA, Altuwaijri S, Bhatia G, Singh J, Isab AA. Synthesis, X-ray structures and anticancer activity of gold(I)-carbene complexes with selenones as co-ligands and their molecular docking studies with thioredoxin reductase Journal of Organometallic Chemistry. 848: 175-183. DOI: 10.1016/J.Jorganchem.2017.07.034 |
0.304 |
|
| 2016 |
Saleh TA, Al-Shalalfeh MM, Al-Saadi AA. Graphene Dendrimer-stabilized silver nanoparticles for detection of methimazole using Surface-enhanced Raman scattering with computational assignment. Scientific Reports. 6: 32185. PMID 27572919 DOI: 10.1038/Srep32185 |
0.373 |
|
| 2016 |
Al-Shalalfeh MM, Saleh TA, Al-Saadi AA. Silver colloid and film substrates in surface-enhanced Raman scattering for 2-thiouracil detection Rsc Advances. 6: 75282-75292. DOI: 10.1039/C6Ra14832H |
0.396 |
|
| 2016 |
Haruna K, Alenaizan AA, Al-Saadi AA. Density functional theory study of the substituent effect on the structure, conformation and vibrational spectra in halosubstituted anilines Rsc Advances. 6: 67794-67804. DOI: 10.1039/C6Ra11908E |
0.458 |
|
| 2016 |
Popoola SA, Al-Saadi AA. Spectroscopic and theoretical evaluation of the metal-olefin interaction in di-μ-chlorobis (1,5-cyclooctadiene) complexes of Ir and Rh Vibrational Spectroscopy. 86: 109-123. DOI: 10.1016/J.Vibspec.2016.06.013 |
0.426 |
|
| 2016 |
Resmi KS, Haruna K, Sheena Mary Y, Yohannan Panicker C, Saleh TA, Al-Saadi AA, Van Alsenoy C. Conformational, NBO, NLO, HOMO-LUMO, NMR, electronic spectral study and molecular docking study of N,N-Dimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine Journal of Molecular Structure. 1122: 268-279. DOI: 10.1016/J.Molstruc.2016.06.006 |
0.517 |
|
| 2016 |
Haruna K, Saleh TA, Al Thagfi J, Al-Saadi AA. Structural properties, vibrational spectra and surface-enhanced Raman scattering of 2,4,6-trichloro- and tribromoanilines: A comparative study Journal of Molecular Structure. 1121: 7-15. DOI: 10.1016/J.Molstruc.2016.05.021 |
0.51 |
|
| 2016 |
Haress NG, Govindarajan M, Al-Wabli RI, Almutairi MS, Al-Alshaikh MA, Al-Saadi AA, Attia MI. Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and theoretical calculations of (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]hydrazinecarboxamide: An anticonvulsant agent Journal of Molecular Structure. 1118: 219-232. DOI: 10.1016/J.Molstruc.2016.04.026 |
0.515 |
|
| 2015 |
Mary YS, Panicker CY, Thiemann T, Al-Azani M, Al-Saadi AA, Van Alsenoy C, Raju K, War JA, Srivastava SK. Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 151: 350-359. PMID 26143327 DOI: 10.1016/J.Saa.2015.06.075 |
0.546 |
|
| 2015 |
Ulahannan RT, Panicker CY, Varghese HT, Musiol R, Jampilek J, Van Alsenoy C, War JA, Al-Saadi AA. Vibrational spectroscopic and molecular docking study of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 151: 335-49. PMID 26143326 DOI: 10.1016/J.Saa.2015.06.083 |
0.483 |
|
| 2015 |
Panicker CY, Varghese HT, Manjula PS, Sarojini BK, Narayana B, War JA, Srivastava SK, Van Alsenoy C, Al-Saadi AA. FT-IR, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 151: 198-207. PMID 26142174 DOI: 10.1016/J.Saa.2015.06.076 |
0.501 |
|
| 2015 |
Al-Jaroudi SS, Altaf M, Al-Saadi AA, Kawde AN, Altuwaijri S, Ahmad S, Isab AA. Synthesis, characterization and theoretical calculations of (1,2-diaminocyclohexane)(1,3-diaminopropane)gold(III) chloride complexes: in vitro cytotoxic evaluations against human cancer cell lines. Biometals : An International Journal On the Role of Metal Ions in Biology, Biochemistry, and Medicine. 28: 827-44. PMID 26099502 DOI: 10.1007/S10534-015-9869-1 |
0.365 |
|
| 2015 |
Mary YS, Varghese HT, Panicker CY, Girisha M, Sagar BK, Yathirajan HS, Al-Saadi AA, Van Alsenoy C. Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 150: 543-56. PMID 26079512 DOI: 10.1016/J.Saa.2015.05.090 |
0.53 |
|
| 2015 |
Mary YS, Varghese HT, Panicker CY, Thiemann T, Al-Saadi AA, Popoola SA, Van Alsenoy C, Al Jasem Y. Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO-LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 150: 533-42. PMID 26079511 DOI: 10.1016/J.Saa.2015.05.092 |
0.55 |
|
| 2015 |
Leela JS, Hemamalini R, Muthu S, Al-Saadi AA. Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 146: 177-86. PMID 25813174 DOI: 10.1016/J.Saa.2015.03.027 |
0.56 |
|
| 2015 |
Jeilani YA, Li H, Harruna II, Alhooshani KR, Al-Saadi AA. Collision induced dissociations of non-derivatized and trimethylsilyl-derivatized estradiols: similarities in fragmentation patterns. Journal of Mass Spectrometry : Jms. 50: 308-15. PMID 25800012 DOI: 10.1002/Jms.3529 |
0.339 |
|
| 2015 |
Alzoman NZ, Mary YS, Panicker CY, Al-Swaidan IA, El-Emam AA, Al-Deeb OA, Al-Saadi AA, Van Alsenoy C, War JA. Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 139: 413-24. PMID 25576938 DOI: 10.1016/J.Saa.2014.12.043 |
0.517 |
|
| 2015 |
Sheela NR, Muthu S, Sampathkrishnan S, Al-Saadi AA. Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 139: 189-99. PMID 25556342 DOI: 10.1016/J.Saa.2014.11.065 |
0.505 |
|
| 2015 |
Mary YS, Panicker CY, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA, Fun HK. Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 138: 529-38. PMID 25528512 DOI: 10.1016/J.Saa.2014.11.041 |
0.531 |
|
| 2015 |
Sheena Mary Y, Yohannan Panicker C, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 138: 73-84. PMID 25463053 DOI: 10.1016/J.Saa.2014.11.012 |
0.488 |
|
| 2015 |
Al-Omary FA, Raj A, Raju K, Panicker CY, Haress NG, El-Emam AA, El-Ashmawy MB, Al-Saadi AA, Van Alsenoy C, War JA. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 136: 520-33. PMID 25448953 DOI: 10.1016/J.Saa.2014.09.066 |
0.482 |
|
| 2015 |
Mary YS, Panicker CY, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 136: 483-93. PMID 25448949 DOI: 10.1016/J.Saa.2014.09.061 |
0.478 |
|
| 2015 |
Mary YS, Panicker CY, Sapnakumari M, Narayana B, Sarojini BK, Al-Saadi AA, Van Alsenoy C, War JA, Fun HK. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 136: 473-82. PMID 25448948 DOI: 10.1016/J.Saa.2014.09.060 |
0.469 |
|
| 2015 |
Haress NG, El-Emam AA, Al-Deeb OA, Panicker CY, Al-Saadi AA, Van Alsenoy C, War JA, Srivastava SK. Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agent. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 137: 569-80. PMID 25240829 DOI: 10.1016/J.Saa.2014.08.112 |
0.478 |
|
| 2015 |
Mary YS, Panicker CY, Kavitha CN, Yathirajan HS, Siddegowda MS, Cruz SM, Nogueira HI, Al-Saadi AA, Van Alsenoy C, War JA. Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO-LUMO analysis and molecular docking study of Opipramol. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 137: 547-59. PMID 25240828 DOI: 10.1016/J.Saa.2014.08.106 |
0.529 |
|
| 2015 |
Bhagyasree JB, Varghese HT, Panicker CY, Van Alsenoy C, Al-Saadi AA, Dolezal M, Samuel J. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 137: 193-206. PMID 25218229 DOI: 10.1016/J.Saa.2014.08.104 |
0.537 |
|
| 2015 |
Haress NG, Al-Omary F, El-Emam AA, Mary YS, Panicker CY, Al-Saadi AA, War JA, Van Alsenoy C. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 135: 973-83. PMID 25168235 DOI: 10.1016/J.Saa.2014.07.077 |
0.561 |
|
| 2015 |
Sheena Mary Y, Yamuna TS, Panicker CY, Yathirajan HS, Siddegowda MS, Al-Saadi AA, Van Alsenoy C, War JA. Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 135: 652-61. PMID 25128678 DOI: 10.1016/J.Saa.2014.07.079 |
0.557 |
|
| 2015 |
Lukose J, Yohannan Panicker C, Nayak PS, Narayana B, Sarojini BK, Van Alsenoy C, Al-Saadi AA. Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 135: 608-16. PMID 25124846 DOI: 10.1016/J.Saa.2014.07.004 |
0.531 |
|
| 2015 |
Vipin Das KG, Yohannan Panicker C, Narayana B, Nayak PS, Sarojini BK, Al-Saadi AA. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 135: 162-71. PMID 25062062 DOI: 10.1016/J.Saa.2014.06.155 |
0.522 |
|
| 2015 |
Shahidha R, Al-Saadi AA, Muthu S. Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 134: 127-42. PMID 25011041 DOI: 10.1016/J.Saa.2014.06.033 |
0.54 |
|
| 2015 |
Raju R, Panicker CY, Nayak PS, Narayana B, Sarojini BK, Van Alsenoy C, Al-Saadi AA. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 134: 63-72. PMID 25004897 DOI: 10.1016/J.Saa.2014.06.051 |
0.498 |
|
| 2015 |
Popoola SA, Al-Saadi AA. Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes Journal of Applied Mathematics and Physics. 3: 140-144. DOI: 10.4236/Jamp.2015.32021 |
0.429 |
|
| 2015 |
Govindarajan M, Abdelhameed AS, Al-Saadi AA, Attia MI. Experimental and theoretical studies of the vibrational and electronic properties of (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide: An anticonvulsant agent Applied Sciences (Switzerland). 5: 955-972. DOI: 10.3390/App5040955 |
0.551 |
|
| 2015 |
Němečková D, Mary YS, Panicker CY, Varghese HT, Van Alsenoy C, Procházková M, Pazdera P, Al-Saadi AA. 1-Alkyl-1-methylpiperazine-1,4-diium salts: Synthetic, acid-base, XRD-analytical, FT-IR, FT-Raman spectral and quantum chemical study Journal of Molecular Structure. 1094: 210-236. DOI: 10.1016/J.Molstruc.2015.03.051 |
0.445 |
|
| 2015 |
Al-Omary FAM, Mary YS, Panicker CY, El-Emam AA, Al-Swaidan IA, Al-Saadi AA, Van Alsenoy C. Spectroscopic investigations, NBO, HOMO-LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential bioactive agent Journal of Molecular Structure. 1096: 1-14. DOI: 10.1016/J.Molstruc.2015.03.049 |
0.483 |
|
| 2015 |
Renjith R, Sheena Mary Y, Tresa Varghese H, Yohannan Panicker C, Thiemann T, Shereef A, Al-Saadi AA. Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-hydroxy-4,5,8-tris(4-methoxyphenyl) anthraquinone Journal of Physics and Chemistry of Solids. 87: 110-121. DOI: 10.1016/J.Jpcs.2015.07.024 |
0.525 |
|
| 2015 |
Popoola SA, Jaseer EA, Al-Saadi AA, Polo V, Casado MA, Oro LA. Iridium complexes as catalysts in the hydrogen transfer of isopropanol to acetophenone: Ligand effects and DFT studies Inorganica Chimica Acta. 436: 146-151. DOI: 10.1016/J.Ica.2015.07.031 |
0.304 |
|
| 2015 |
Al-Sunaidi A, Al-Saadi AA. First principle calculations of the chemisorption of SOx on doped carbon nanotubes and graphene Chemical Physics Letters. 621: 65-70. DOI: 10.1016/J.Cplett.2014.12.019 |
0.331 |
|
| 2015 |
Shen K, Gondal MA, Al-Saadi AA, Li L, Chang X, Xu Q. Visible light-induced photodegradation of rhodamine dyes over BiOCl, and the vital importance of the frontier orbital energy of the dye molecules in the reaction kinetics Research On Chemical Intermediates. 41: 2753-2766. DOI: 10.1007/S11164-013-1384-9 |
0.361 |
|
| 2014 |
Al-Jaroudi SS, Monim-ul-Mehboob M, Altaf M, Al-Saadi AA, Wazeer MI, Altuwaijri S, Isab AA. Synthesis, spectroscopic characterization, electrochemical behavior and computational analysis of mixed diamine ligand gold(III) complexes: antiproliferative and in vitro cytotoxic evaluations against human cancer cell lines. Biometals : An International Journal On the Role of Metal Ions in Biology, Biochemistry, and Medicine. 27: 1115-36. PMID 25034122 DOI: 10.1007/S10534-014-9771-2 |
0.35 |
|
| 2014 |
Al-Abdullah ES, Mary YS, Panicker CY, El-Brollosy NR, El-Emam AA, Van Alsenoy C, Al-Saadi AA. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 133: 639-50. PMID 24992922 DOI: 10.1016/J.Saa.2014.06.042 |
0.532 |
|
| 2014 |
Mary YS, Panicker CY, Yamuna TS, Siddegowda MS, Yathirajan HS, Al-Saadi AA, Van Alsenoy C. Theoretical investigations on the molecular structure, vibrational spectral, HOMO-LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 132: 491-501. PMID 24892527 DOI: 10.1016/J.Saa.2014.05.016 |
0.55 |
|
| 2014 |
Mary YS, Raju K, Panicker CY, Al-Saadi AA, Thiemann T. 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. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 131: 471-83. PMID 24840488 DOI: 10.1016/j.saa.2014.04.111 |
0.429 |
|
| 2014 |
Renjith R, Sheena Mary Y, Yohannan Panicker C, Varghese HT, Pakosińska-Parys M, Van Alsenoy C, Al-Saadi AA. 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[5.2.1.0(2,6)]dec-8-ene-3,5-dione. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 129: 438-50. PMID 24747931 DOI: 10.1016/J.Saa.2014.03.077 |
0.51 |
|
| 2014 |
Sheena Mary Y, Raju K, Panicker CY, Al-Saadi AA, Thiemann T, Van Alsenoy C. Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 128: 638-46. PMID 24704480 DOI: 10.1016/J.Saa.2014.02.194 |
0.544 |
|
| 2014 |
Sakthivel S, Alagesan T, Al-Saadi AA, Renuga S, Muthu S. Vibrational spectra of 3,5-diamino-6-chloro-N-(diaminomethylene) pyrazine-2-carboxamide: combined experimental and theoretical studies. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 127: 157-67. PMID 24632230 DOI: 10.1016/J.Saa.2014.02.066 |
0.586 |
|
| 2014 |
Shi S, Gondal MA, Al-Saadi AA, Fajgar R, Kupcik J, Chang X, Shen K, Xu Q, Seddigi ZS. Facile preparation of g-C3N4 modified BiOCl hybrid photocatalyst and vital role of frontier orbital energy levels of model compounds in photoactivity enhancement. Journal of Colloid and Interface Science. 416: 212-9. PMID 24370424 DOI: 10.1016/J.Jcis.2013.10.052 |
0.329 |
|
| 2014 |
Polo V, Al-Saadi AA, Oro LA. Theoretical studies on the mechanism of iridium-catalyzed alkene hydrogenation by the cationic complex [IrH2(NCMe)3(PiPr3)]+ Organometallics. 33: 5156-5163. DOI: 10.1021/Om500361E |
0.428 |
|
| 2014 |
Badawi HM, Al-Saadi AA, Ali SA. 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 Journal of Molecular Structure. 1058: 284-290. DOI: 10.1016/J.Molstruc.2013.11.019 |
0.553 |
|
| 2014 |
Saleh TA, Al-Saadi AA, Gupta VK. Carbonaceous adsorbent prepared from waste tires: Experimental and computational evaluations of organic dye methyl orange Journal of Molecular Liquids. 191: 85-91. DOI: 10.1016/J.Molliq.2013.11.028 |
0.348 |
|
| 2014 |
Shi S, Gondal MA, Rashid SG, Qi Q, Al-Saadi AA, Yamani ZH, Sui Y, Xu Q, Shen K. Synthesis of g-C3N4/BiOClxBr1-x hybrid photocatalysts and the photoactivity enhancement driven by visible light Colloids and Surfaces a: Physicochemical and Engineering Aspects. 461: 202-211. DOI: 10.1016/J.Colsurfa.2014.07.024 |
0.309 |
|
| 2013 |
Saleh TA, Gupta VK, Al-Saadi AA. Adsorption of lead ions from aqueous solution using porous carbon derived from rubber tires: experimental and computational study. Journal of Colloid and Interface Science. 396: 264-9. PMID 23433519 DOI: 10.1016/J.Jcis.2013.01.037 |
0.403 |
|
| 2013 |
Al-Saadi AA, Saleh TA, Gupta VK. Spectroscopic and computational evaluation of cadmium adsorption using activated carbon produced from rubber tires Journal of Molecular Liquids. 188: 136-142. DOI: 10.1016/J.Molliq.2013.09.036 |
0.358 |
|
| 2012 |
Chang X, Gondal MA, Al-Saadi AA, Ali MA, Shen H, Zhou Q, Zhang J, Du M, Liu Y, Ji G. Photodegradation of Rhodamine B over unexcited semiconductor compounds of BiOCl and BiOBr. Journal of Colloid and Interface Science. 377: 291-8. PMID 22537655 DOI: 10.1016/J.Jcis.2012.03.021 |
0.345 |
|
| 2012 |
Al-Saadi AA. 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 Vibrational Spectroscopy. 62: 188-199. DOI: 10.1016/J.Vibspec.2012.04.012 |
0.523 |
|
| 2012 |
Al-Saadi AA. Conformational analysis and vibrational assignments of benzohydroxamic acid and benzohydrazide Journal of Molecular Structure. 1023: 115-122. DOI: 10.1016/J.Molstruc.2012.03.022 |
0.466 |
|
| 2011 |
Saad ZB, Chong SX, Wong ZX, Abdallah HH, Al-Saadi AA. Structural properties and vibrational spectra of 2-formyloxazole and its 2-thioformyl and 2-selenoformyl derivatives Journal of Molecular Structure. 1006: 655-664. DOI: 10.1016/J.Molstruc.2011.10.027 |
0.512 |
|
| 2011 |
Badawi HM, Al-Saadi AA. Conformational profile and vibrational assignments of hippuric and 4-aminohippuric acids Journal of Molecular Structure. 990: 176-182. DOI: 10.1016/J.Molstruc.2011.01.039 |
0.449 |
|
| 2010 |
Al-Saadi AA, Ocola EJ, Laane J. Intramolecular pi-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 1. Theoretical calculations. The Journal of Physical Chemistry. A. 114: 7453-6. PMID 20572652 DOI: 10.1021/Jp103404E |
0.771 |
|
| 2010 |
Ocola EJ, Al-Saadi AA, Mlynek C, Hopf H, Laane J. Intramolecular pi-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 2. Infrared and Raman spectral studies at high temperatures. The Journal of Physical Chemistry. A. 114: 7457-61. PMID 20572651 DOI: 10.1021/Jp103406C |
0.769 |
|
| 2010 |
Badawi HM, Al-Saadi AA, Ali SA. Structural stability and analysis of vibrational spectra of 1,2,4,5-tetroxane and 3,6-diphenyl-1,2,4,5-tetroxane Journal of Molecular Structure. 969: 197-203. DOI: 10.1016/J.Molstruc.2010.02.015 |
0.566 |
|
| 2009 |
Badawi HM, Förner W, Al-Saadi AA. Structural stability, NH2 inversion and vibrational assignments of 2,4,6-trichloroaniline and 2,3,5,6-tetrachloroaniline Journal of Molecular Structure. 938: 41-47. DOI: 10.1016/J.Molstruc.2009.09.001 |
0.572 |
|
| 2008 |
Badawi HM, Al-Saadi AA, Al-Khaldi MA, Al-Abbad SA, Al-Sunaidi ZH. Potential energy scans and vibrational assignments of cyclopropanecarboxylic acid and cyclopropanecarboxamide. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 71: 1540-6. PMID 18599341 DOI: 10.1016/J.Saa.2008.05.018 |
0.515 |
|
| 2008 |
Al-Saadi AA, Laane J. Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 71: 326-31. PMID 18262834 DOI: 10.1016/J.Saa.2007.12.018 |
0.69 |
|
| 2008 |
Al-Saadi AA, Laane J. Structure, vibrational spectra, and DFT and ab Initio calculations of silacyclobutanes Organometallics. 27: 3435-3443. DOI: 10.1021/Om800296W |
0.681 |
|
| 2007 |
Al-Saadi AA, Laane J. Vibrational spectra, ab initio calculations, and ring-puckering potential energy function for gamma-crotonolactone. The Journal of Physical Chemistry. A. 111: 3302-5. PMID 17428040 DOI: 10.1021/Jp068601L |
0.691 |
|
| 2007 |
Al-Saadi AA, Laane J. Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers Journal of Molecular Structure. 830: 46-57. DOI: 10.1016/J.Molstruc.2006.06.030 |
0.638 |
|
| 2007 |
Al-Saadi AA, Meinander N, Laane J. The ring-puckering potential energy function and theoretical calculations for silacyclopent-2-ene-d0 and 1,1-d2 and the difluoro and dichloro derivatives Journal of Molecular Spectroscopy. 242: 17-24. DOI: 10.1016/J.Jms.2007.01.002 |
0.675 |
|
| 2006 |
Al-Saadi AA, Wagner M, Laane J. Spectroscopic and computational studies of the intramolecular hydrogen bonding of 2-indanol. The Journal of Physical Chemistry. A. 110: 12292-7. PMID 17078627 DOI: 10.1021/Jp064644Q |
0.69 |
|
| 2006 |
Badawi HM, Al-Saadi AA. Conformational stability and normal coordinate analyses of imidoylketene O=C=CH-CH=NH Journal of Molecular Structure. 784: 259-264. DOI: 10.1016/J.Molstruc.2005.09.014 |
0.49 |
|
| 2004 |
Badawi HM, Förner W, Al-Saadi AA. 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. DOI: 10.1016/J.Theochem.2004.08.047 |
0.536 |
|
| 2004 |
Badawi HM, Al-Saadi AA. Theoretical vibrational spectra and analyses of isocyanatoketene O=C=CH-N=C=O Journal of Molecular Structure: Theochem. 676: 35-40. DOI: 10.1016/J.Theochem.2004.01.035 |
0.514 |
|
| 2002 |
Badawi HM, Al-Saadi A, Förner W. Substituent effects on structural stability of formyl ketene and analysis of vibrational spectra of formyl haloketenes and formyl methylketene Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 58: 33-53. PMID 11808649 DOI: 10.1016/S1386-1425(01)00466-8 |
0.549 |
|
| 2002 |
Al-Saadi AA, Badawi HM. Theoretical potential functions of halocarbonyl ketenes and halocarbonyl isocyanates and vibrational spectra of the bromides Journal of Molecular Structure: Theochem. 582: 11-26. DOI: 10.1016/S0166-1280(01)00776-X |
0.527 |
|
| 2001 |
Badawi HM, Förner W, Al-Saadi A. C-C and C-N rotational barriers in vinyl ketene and vinyl isocyanate Journal of Molecular Structure: Theochem. 535: 183-197. DOI: 10.1016/S0166-1280(00)00593-5 |
0.533 |
|
| 2001 |
Badawi HM, Förner W, Al-Saadi A. Density functional calculations of vibrational wavenumbers and derived potential energy distributions for fluoro- and chlorocarbonyl ketenes Journal of Molecular Structure. 561: 103-119. DOI: 10.1016/S0022-2860(00)00867-X |
0.545 |
|
| 2001 |
Förner W, Badawi HM, Al-Saadi AA, Ali SA. Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations Journal of Molecular Modeling. 7: 343-353. DOI: 10.1007/S008940100046 |
0.529 |
|
| 2000 |
Badawi HM, Förner W, Al-Saadi A. 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. DOI: 10.1016/S0166-1280(99)00331-0 |
0.542 |
|
| Show low-probability matches. |