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Research article

First published 2005-7

New Assessment of a Structural Alphabet

Alexandre G. de Brevern

In Silico Biology

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Research article

First published 2011-07

Ab Initio Modeling Led Annotation Suggests Nucleic Acid Binding Function for Many DUFs

Daniel J. Rigden

OMICS: A Journal of Integrative Biology

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Research article

First published 2009-4

Ab initio exploration of layer slipping transformations in kaolinite up to 60 GPa

P. H. J. Mercier, Y. Le Page

Materials Science and Technology

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Research article

First published 2007-7

Theoretical Study of Kinetics and Mechanism of Reactions of Hydroxylamine and Amineoxide Anion with Methyl Iodide in Gas and Aqueous Phases

M. Haqghu, M. Irani, M. R. Gholami

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2007-9

Comparison of van der Waals coefficient C 6 of sodium clusters obtained via spherical jellium background model and all-electron ab initio method

Arup Banerjee, Manoj K. Harbola

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 1996-5

Interconversion Pathways of Chalcogen Rings. An Ab Initio MO Study of Model Reactions Involving Hypervalent Sulfur and Selenium Hydrides

Reijo J. Suontamo, Risto S. Laitinen

Main Group Chemistry

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Research article

First published 2019-5

Accelerating many-nucleon basis generation for high performance computing enabled ab initio nuclear structure studies

Daniel Langr, Tomáš Dytrych, Kristina D Launey [...]

The International Journal of High Performance Computing Applications

Open access

Research article

First published 2022

Computational Structural and Functional Analyses of ORF10 in Novel Coronavirus SARS-CoV-2 Variants to Understand Evolutionary Dynamics

Seema Mishra

Evolutionary Bioinformatics

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Research article

First published 1996-11

Coordinative Dimerization of Aminosilanes. Model MNDO and Ab Initio Molecular Orbital Calculations

Francisco Lara-Ochoa, Ioan Silaghi-Dumitrescu, Ionel Haiduc

Main Group Chemistry

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Research article

First published 1998-11

“Edge” or “Vertex” Inversion at Phosphorus in the cis – trans Isomerization of Diazadiphosphetidines? Model MNDO and ab initio Molecular Orbital Calculations

Ioan Silaghi-Dumitrescu, Francisco Lara-Ochoa, Ionel Haiduc

Main Group Chemistry

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