Sage Journals: Discover world-class research

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Research article

First published 2004-11

A sequential Monte Carlo/Quantum Mechanics study of the dipole polarizability of liquid benzene

Eudes E. Fileti, Sylvio Canuto

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2014-8

Insight into the Predictive Binding Modes of the Influenza a Neuraminidase in Complexes with Avian and Human Receptor Analogues

Jinhu Wang, Changxue Zhou, Yongjun Liu [...]

Avian Biology Research

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Research article

First published 2009-1

Application of quantum chemical calculations to two non-trivial cases in the field of molecular spectroscopy

C. Lapouge, J.P. Cornard

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 1996-12

Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface

E.V. Aksenenko, Yu.I. Tarasevich

Adsorption Science & Technology

Free access

Research article

First published 2012-2

Physical Properties and Molecular Conformations of Indole Alkaloids and Model Protein Interactions – Theoretical vs. Experimental Study

Bojidarka Ivanova, Michael Spiteller

Natural Product Communications

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Research article

First published 2013-4

Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations

Pablo Húmpola, Héctor S. Odetti, Alberto G. Albesa [...]

Adsorption Science & Technology

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Research article

First published 1999-5

Role of inorganic and theoretical chemistry in ceramics: Past,present,and future

L.L. Hench

Advances in Applied Ceramics: Structural,Functional and Bioceramics

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Research article

First published 2018-2

Schiff-base derivatives as corrosion inhibitors for carbon steel materials in acid media: Quantum chemical calculations

Hong Ju, Xia Li, Ning Cao [...]

Corrosion Engineering,Science and Technology: The International Journal of Corrosion Processes and Corrosion Control

Free access

Research article

First published 2017-2

Effects of Solvent and Side-Chain Length on the Cycloaddition of Cyclopentadiene to N -alkylmaleimides: A Dft Study

Javad Karimi

Progress in Reaction Kinetics and Mechanism

Open access

Research article

First published 2018-2

Absorption mechanism,structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

Özgür Alver, Cemal Parlak, Mohamed I Elzagheid [...]

Adsorption Science & Technology

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