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Implications of the edge states for the band structure of armchair graphene nanoribbons File

Filatov, Michael , Pomogaeva, Anna , Min, Seung Kyu

Article Issue Date2025-04 View123
Mechanistic Insights into the C-H Bond Activation of Hydrocarbons by Chromium(IV) Oxo and Chromium(III) Superoxo Complexes File

Cho, Kyung-Bin , Kang, Hyeona , Woo, Jaeyoung , Park, Young Jun , Seo, Mi Sook , Cho, Jaeheung , Nam, Wonwoo

Article Issue Date2014-01 View84
Spectroscopic and Computational Studies of a Series of High-Spin Ni(II) Thiolate Complexes File

Van Heuvelen, Katherine M. , Cho, Jaeheung , Dingee, Timothy , Riordan, Charles G. , Brunold, Thomas C.

Article Issue Date2011-07 View92
Spectroscopic and Computational Studies of a μ-η2:η2-Disulfido-Bridged Dinickel(II) Species, [{(PhTttBu)Ni}2(μ-η2:η2-S2)]: Comparison of Side-On Disulfido and Peroxo Bonding in (NiII)2and (CuII)2Species File

Van Heuvelen, Katherine M. , Cho, Jaeheung , Riordan, Charles G. , Brunold, Thomas C.

Article Issue Date2010-04 View66
Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes File

Costa, Ramon , Valero, Rosendo , Maneru, Daniel Reta , Moreira, Iberio de P.R. , Illas, Francesc

Article Issue Date2015-03 View147
Synthesis, acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) activities, and molecular docking studies of a novel compound based on combination of flurbiprofen and isoniazide File File

Asghar, Amina , Yousuf, Muhammad , Fareed, Ghulam , Nazir, Rabia , Hassan, Abida , Maalik, Aneela , Noor, Tayyaba , Iqbal, Naseem , Rasheed, Lubna

Article Issue Date2020-05 View105
Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl] thiazole-4-carboxylate File File

Haroon, Muhammad , Akhtar, Tashfeen , Yousuf, Muhammad , Tahir, Muhammad Nawaz , Rasheed, Lubna , Zahra, Syeda Saniya , ul Haq, Ihsan , Ashfaq, Muhammad

Article Issue Date2022-03 View157
Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydraziny1))thiazole-4-carboxylate: Experimental and theoretical (DFT) studies File

Haroon, Muhammad , Akhtar, Tashfeen , Yousuf, Muhammad , Baig, Mirza Wasif , Tahir, Muhammad Nawaz , Rasheed, Lubna

Article Issue Date2018-09 View118
Synthesis, spectroscopic characterization, molecular docking and theoretical studies (DFT) of N-(4-aminophenylsulfonyl)-2-(4-isobutylphenyl) propanamide having potential enzyme inhibition applications File

Asghar, Amina , Yousuf, Muhammad , Mubeen, Hifsa , Nazir, Rabia , Haruna, Kabiru , Onawole, Abdulmujeeb T. , Rasheed, Lubna

Article Issue Date2019-06 View85
Synthesis, spectroscopic characterization, single crystal XRD, Hirshfeld Surface analysis and theoretical studies (DFT) of 4-adamantyl-(2-(substitutedbenzylidene)hydrazinyl)thiazoles File

Iqbal, Yasir , Haroon, Muhammad , Akhtar, Tashfeen , Ashfaq, Muhammad , Tahir, Muhammad Nawaz , Rasheed, Lubna , Yousuf, Muhammad , Zia, Muhammad Abid

Article Issue Date2022-11 View99
Using the GVB: Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs File

Filatov, Michael , Martinez, Todd J. , Kim, Kwang S.

Article Issue Date2016-08 View86
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