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Research article

First published 2004-9

DFT Calculations on Retro-Ene Reactions Part I: Allyl n -Butyl Sulfide Pyrolysis in the Gas Phase

M. Izadyar, A. H. Jahangir, M. R. Gholami

Journal of Chemical Research

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Research article

First published 2024-7

Comparative study of experimental and DFT calculations for 3-cinnamoyl 4-hydroxycoumarin derivatives

Ervina Bečić, Mirsada Salihović, Burak Tüzün [...]

Technology and Health Care

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Research article

First published 2009-7

DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules

Emildo Marcano, Emilio Squitieri, Juan Murgich [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2022-04-08

Homo pair formations of thiobarbituric acid: DFT calculations and QTAIM analysis

Leila Fatahiyan, Afshin Taghva Manesh, Nasrin Masan Abadi

Main Group Chemistry

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Research article

First published 2022-12-20

DFT calculations of plutonium-doped conical nanocarbons: Exploring structural and electronic features

Lina Majeed Haider Al-Haideri, Necla Cakmak, Khalid Hadi Mahdi Aal-Shabeeb [...]

Main Group Chemistry

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Research article

First published 2010-09

Iron-Scytonemin Complexes: DFT Calculations on New UV Protectants for Terrestrial Cyanobacteria and Astrobiological Implications

Tereza Varnali, Howell G.M. Edwards

Astrobiology

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Research article

First published 2004-8

Static Dipole Polarizability of o-,m- and p-Benzyne isomers: Ab initio,DFT and CCSD calculations

Humberto Soscún, Carlos Toro-Mendoza, Esker Chacín [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2016-9-15

Synthesis,crystal structure and DFT calculations of a new Hg (II) metal-organic polymer

Babak Mirtamizdoust, Majid Sadeghi Roodsari, Behrouz Shaabani [...]

Main Group Chemistry

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Research article

First published 2022-07-12

Investigating a promising iron-doped graphene sensor for SO 2 gas: DFT calculations and QTAIM analysis

Li Haoyu, Reza Karimi

Main Group Chemistry

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Research article

First published 2024-2

Coordination and fragmentation chemistry of CyMe 4 -BTPhen complexes with lanthanides and actinides: A combined investigation by ESI-MS and DFT calculations

Qiqi Zhang, Yang Liu, Shuping Tan [...]

European Journal of Mass Spectrometry

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