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Vol 1, No 1 (2010): March 2010 Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide Abstract  PDF
Tuncay Yesilkaynak, Gun Binzet, Fatih Mehmet Emen, Ulrich Flörke, Nevzat Külcü, Hakan Arslan
 
Vol 7, No 4 (2016): December 2016 Ab initio calculation of hydration and proton transfer on sulfonated nata de coco Abstract  PDF
Sitti Rahmawati, Cynthia Linaya Radiman, Muhamad Abdulkadir Martoprawiro
 
Vol 5, No 2 (2014): June 2014 Ab initio calculations of 13C NMR chemical shielding in some N4O2, N4S2 and N6 Schiff base ligands containing piperazine moiety Abstract  PDF
Majid Rezaeivala, Sam Daftari
 
Vol 2, No 1 (2011): March 2011 Synthesis, FT-IR, FT-Raman and quantum chemical investigations of N-(3-methylphenyl)-2,2-dichloroacetamide Abstract  PDF
Velu Arjunan, Thiruvengadam Rani, Chithathoor Venugopal Mythili, Sriramulu Mohan
 
Vol 1, No 1 (2010): March 2010 Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one Abstract  PDF
Chacko Yohannan Panicker, Hema Tresa Varghese, Kalappat Raman Ambujakshan, Samuel Mathew, Subarna Ganguli, Ashis Kumar Nanda, Christian Van Alsenoy, Sheena Mary Yohannan
 
Vol 6, No 4 (2015): December 2015 Reactions of the halonium ions of carenes and pinenes: An experimental and theoretical study Abstract  PDF
Lee Jonathan Silverberg, Kurt Andrew Kistler, Kyle Brobst, Hemant Prabhakar Yennawar, Anthony Lagalante, Gang He, Khalid Ali, Ashbyilyin Blatt, Shalay Foster, Dennis Grossman, Stefan Hegel, Michael Minehan, Dana Valinsky, James Gabriel Yeasted
 
Vol 1, No 3 (2010): September 2010 FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea Abstract  PDF
Chacko Yohannan Panicker, Hema Tresa Varghese, Abraham George, Puthenveettil Kandathil Varkey Thomas
 
Vol 10, No 4 (2019): December 2019 Vibrational spectroscopic and Hirshfeld surface analysis of N,N'-(azanediylbis(2,1-phenylene))bis(2-chloropropanamide) Abstract  PDF
Aysegul Suzan Polat, Ilkay Gumus, Hakan Arslan
 
Vol 3, No 2 (2012): June 2012 Solvent effect on the spectral properties of dipolar laser dyes: Evaluation of ground and excited state dipole moments Abstract  PDF
Kakkabevinahalli Hadagalli Nagachandra, J. R. Mannekutla, Shivkumar Math Amarayya, Sanjeev Ramchandra Inamdar
 
Vol 10, No 4 (2019): December 2019 C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study Abstract  PDF
Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf
 
Vol 10, No 4 (2019): December 2019 Hirshfeld surface and theoretical studies of 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide compound Abstract  PDF
Immihan Sezen Aydogdu, Ilkay Gumus, Hakan Arslan
 
Vol 2, No 1 (2011): March 2011 Structural and electronic effects of the C2’ substituent in 1,4–benzodiazepines Abstract  PDF
Lígia Rebelo Gomes, Luís Manuel Neves Belchior Faia Santos, José Beleza, John Nicolson Low
 
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