From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure

From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure

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http://www.wikidata.org/entity/Q57717001
Density Functional Theory Study of Cyanoetheneselenol: A Molecule of Astrobiological Interest.Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.Development of a web-based platform for studying lithiation reactions in silico.Spectroscopic, Electrochemical and DFT Studies of Phosphorescent Homoleptic Cyclometalated Iridium(III) Complexes Based on Substituted 4-Fluorophenylvinyl- and 4-Methoxyphenylvinylquinolines.Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study.Synthesis and Photophysical Properties of Polycarbo-Substituted Quinazolines Derived from the 2-Aryl-4-chloro-6-iodoquinazolines.Excited State and Non-linear Optical Properties of NIR Absorbing β-Thiophene-Fused BF2-Azadipyrromethene Dyes-Computational Investigation.Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides.Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects.Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods.Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study.Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach.Mono and digallium selenide clusters as potential superhalogens.Collision induced dissociations of non-derivatized and trimethylsilyl-derivatized estradiols: similarities in fragmentation patterns.Unified reaction pathways for the prebiotic formation of RNA and DNA nucleobases.Recipes 2.0: building for today and tomorrow
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From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure

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http://www.wikidata.org/entity/Q57717001
description
article
@en
im Juni 2006 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2006
@uk
name
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@en
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@nl
type
label
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@en
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@nl
prefLabel
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@en
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@nl
P1433
P1476
P2093
P2888
P304
P31
P356
P433
P478
P50
P577
P356
P1433
P1476
From Proposal to Production: L ...... istry Grid Cyberinfrastructure
@en
P2093
P2888
P304
P31
P356
P433
P478
P50
P577