Research Articleposted 2023-07-26 04:28:37
Uncovering the mechanism of selective stabilization of high-energy stereoisomers via inclusion
Meagan Oakley, Madaline Oakes, Brian Wagner, Jason Kenneth Pearson
Under Revision
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Research Articleposted 2023-07-17 03:43:31
Perturbed reactivity descriptors in the two parabolas model of fractional electron number
Maurizio A. Pantoja-Hernández, Marco Franco-Pérez, Ramón Alain Miranda-Quintana, José L. Gázquez
Published
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Research Articleposted 2023-05-30 20:57:01
Computational Study of Diol Camptothecin Drug Delivery Process Using MPEG-1 based Nanosome Structure: Molecular Dynamics Approach
Maziar Bahreini, Arezoo Ghaffari
Under Review
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Research Articleposted 2023-05-23 14:10:29
Diastereoselective Green Synthesis of Pyrrolo[1,2-a]quinolines via [3+2] Cycloaddition Reaction: Insights from Molecular Electron Density Theory
Haydar Mohammad-Salim, Asmita Mondal, Jesus Vicente de Julián-Ortiz, Nivedita Acharjee
Under Revision
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Research Articleposted 2023-05-16 17:16:27
A Structure and Spectroscopy study about [16]Cycloparaphenylene Chiral Molecule
Baozhu Yang, Shuang Huang
Published
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Research Articleposted 2023-05-10 22:06:51
A computational study of two promising tweezers
Mohammad Sayaheen, Nicolás Otero, Angeles Peña-Gallego
Under Review
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Research Articleposted 2023-05-10 07:38:46
A Density Functional Theory Study on Aurantinidin
Mercedes Garcìa-Bugarín, Ángeles Peña-Gallego, Ricardo A. Mosquera
Under Review
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Research Articleposted 2023-05-05 15:21:06
A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb) doped Bismuth Ferrite Oxide (BiFeO3 ) for CO gas adsorption
Amogh Sambare, Ramkisan Pawar, Mahendra Shirsat
Under Review
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Research Articleposted 2023-05-04 05:17:03
Electron Density Analysis on the Alpha Acidity of Nitriles
José Luis López, Filipe Teixeira, Ana M. Graña, Ricardo A. Mosquera
Under Review
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Research Articleposted 2023-05-03 12:00:48
Insights into the spectral property and electronic structure of di-triphenylaniline modified monothiophene, dithiophene and thienothiophene
Haowen Xing, Bo Xue, Shengbo Zhu, Kehe Su
Under Review
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