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Naslov Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole (Article)
Autori Sheena-Mary Y  Al-Shehri Mona M  Jalaja K  Al-Omary Fatmah AM  El-Emam Ali A  Panicker C Yohannan  Armakovic Stevan  Armakovic Sanja J  Temiz-Arpaci Ozlem  Van Alsenoy Christian 
Info JOURNAL OF MOLECULAR STRUCTURE, (2017), vol. 1133 br. , str. 557-573
Projekat Deanship of Scientific Research at King Saud University [RGP-1435-067]; Schrodinger Inc.
Ispravka ISI/Web of Science   Članak   Elečas   Rang časopisa   Citati: ISI/Web of Science   Scopus  
Naslov Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations (Article)
Autori War Javeed Ahmad  Jalaja K  Mary Sheena Y  Panicker C Yohannan  Armakovic Stevan  Armakovic Sanja J  Srivastava Santosh Kumar  Van Alsenoy Christian 
Info JOURNAL OF MOLECULAR STRUCTURE, (2017), vol. 1129 br. , str. 72-85
Projekat Schrodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [OI171039, TR 34019]; DST, New Delhi under INSPIRE scheme [IF120399]
Ispravka ISI/Web of Science   Članak   Elečas   Rang časopisa   Citati: ISI/Web of Science   Scopus  
Naslov Spectroscopic characterization of 4[2-(5-Ethylpyridin-2-yl)ethoxy] benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations (Article)
Autori Jalaja K  Mary Sheena Y  Panicker C Yohannan  Armakovic Stevan  Armakovic Sanja J  Sagar BK  Girisha M  Yathirajan HS  Van Alsenoy Christian 
Info JOURNAL OF MOLECULAR STRUCTURE, (2017), vol. 1128 br. , str. 245-256
Projekat Schrodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [OI 171039, TR34019]
Ispravka ISI/Web of Science   Članak   Elečas   Rang časopisa   Citati: ISI/Web of Science   Scopus  
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