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Research article

First published 2017-2

The performance of HF and DFT/B3LYP in the estimation of the radiative efficiencies of greenhouse gases

Keyra L. Davila, Luis E. Seijas, Rafael Almeida [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2018-11

DFT calculation and NBO population analysis of the 2,4,6-Tri-Phenyl- λ 3 - Phosphinine dianion

Achour Sadi, Ourida Ouamerali

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2019-7

Theoretical investigations on charge transport properties of tetrabenzo[ a,d,j,m ]coronene derivatives using different density functional theory functionals (B3LYP,M06-2X,and wB97XD)

Ziran Chen, Yuan Li, Zhanrong He [...]

Journal of Chemical Research

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Research article

First published 2006-1

The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si 3

Didier Bégué, Claude Pouchan, George Maroulis [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-12

Gas-phase basicity and proton affinity measurements of Alzheimer's disease drugs by the extended kinetic method and a theoretical investigation

Voleti Nagaveni, Rajendiran Karthikraj, Ramesh Kumar Chitumalla [...]

European Journal of Mass Spectrometry

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Research article

First published 2007-10

Structure Elucidation of a New Rearranged Abietane Diterpene from a Biologically Active Plant,Salvia eriophora

Gülaçtı Topçu, Ufuk Kolak, Kubilay Balcı [...]

Natural Product Communications

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Research article

First published 2013-6

The Allylic Rearrangements (Claisen and Thio-Claisen) and Decomposition Reactions of Allyl Formate and its Sulfur Analogue: Density Function Theory Study and Nucleus-Independent Chemical Shifts

Abolfazl Shiroudi, Ehsan Zahedi

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2012-7

Cooperative efects on the formation of 4-methyloxycarbonyl-2-azetidinone clusters

Luis E. Seijas, Rafael Almeida, Luis Rincón [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2009-7

Predicting Raman Spectra Using Density Functional Theory

Steven Z. Fairchild, Charles F. Bradshaw, Wansheng Su [...]

Applied Spectroscopy

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Research article

First published 2017-9-14

DFT anharmonic force field,and spectroscopic constants for phosphaethene,CH 2 PH

Wei-Xiu Pang, Hong-Ye Wu, Jian-Jun Zhao [...]

Main Group Chemistry

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