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Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Tatsuhiro Murakami, Toshiyuki Takayanagi

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

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Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Francisxavier Paularokiadoss, Chinnappan Adaikalaraj, Mariyan Sebastian Marianathan, Gaspar Anand, Sundaram Periyasamy, Thayalaraj Christopher Jeyakum…

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

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Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, Ahmad Irfan

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Effect of proximal electronegative functionalities on the energetics of strained hydrogen bonds: A computational investigation

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Aniruddha Ganguly

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

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Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Afiya Akter Piya, Tanvir Ahmed, Md. Abdul Khaleque, Kabir Ahmed, Siraj Ud Daula Shamim

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Unraveling the Synergic Effect of H2O in CO2 Capture by Aminoalcohols

Publication date: Available online 4 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Kui Wang, Daorong Li, Hailiang Zhao, Xu Li, Xia Sheng

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

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Theoretical investigation of efficient perovskite solar cells employing simple carbazole as hole transporting materials

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Najla El Aallaoui, Benyounes Oukarfi, Mimoun Zazoui

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

IR, UV-Visible, NMR Spectra And Aromaticity Of The Covalent Organic Tetraoxa<a name=”bb0040″ href=”#b0040″ id=”c0045″>[8]</a>Circulene Frameworks

Publication date: Available online 30 September 2022Source: Computational and Theoretical ChemistryAuthor(s): Nataliya Karaush-Karmazin, Glib Baryshnikov, Valentina Minaeva, Olexandr Panchenko, Boris Minaev

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Theoretical Study on Several Important Decomposition Paths of FOX-7 and Its Derivatives

Publication date: Available online 3 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Fangjian Shang, Ting Wang, Yinhua Ma, Meiheng Lv

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Triplet-quintet spin-crossover efficiency in <em>β</em>-hydrogen transfer between Fe(C<sub>2</sub>H<sub>5</sub>)<sup>+</sup> and HFe(C<sub>2</sub>H<sub>4</sub>)<sup>+</sup>

Computational and Theoretical Chemistry

Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study

Computational and Theoretical Chemistry

Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound

Computational and Theoretical Chemistry

Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate

Computational and Theoretical Chemistry

Effect of proximal electronegative functionalities on the energetics of strained hydrogen bonds: A computational investigation

Computational and Theoretical Chemistry

Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

Computational and Theoretical Chemistry

Unraveling the Synergic Effect of H<sub>2</sub>O in CO<sub>2</sub> Capture by Aminoalcohols

Computational and Theoretical Chemistry

Theoretical investigation of efficient perovskite solar cells employing simple carbazole as hole transporting materials

Computational and Theoretical Chemistry

<strong>IR, UV-Visible, NMR Spectra And Aromaticity Of The Covalent Organic Tetraoxa</strong><a name=”bb0040″ href=”#b0040″ id=”c0045″>[8]</a><strong>Circulene Frameworks</strong>

Computational and Theoretical Chemistry

Theoretical Study on Several Important Decomposition Paths of FOX-7 and Its Derivatives