Results 1 to 10 of about 192,980 (275)

Theoretical and Computational Chemistry

open access: yesCHIMIA, 2010
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj   +4 more sources

Special Collection: Computational Chemistry [PDF]

open access: yesChemistryOpen, 2019
Chemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor experience, nor a mere calculation tool, but a genuine way of approaching reality that is ...
Prof. Dr. Miquel Solà   +2 more
doaj   +8 more sources

Computational Chemistry at Novartis

open access: yesCHIMIA, 2005
Computational approaches have become an integral part of modern drug discovery and medicinal chemistry. These approaches can be roughly classified into data/information mining (or filtering) and modelling/simulation methods. Taken together, they
Richard Lewis   +6 more
doaj   +4 more sources

Quantum computational chemistry [PDF]

open access: yesReviews of Modern Physics, 2020
Major updates: improvements to introduction and future work sections, added examples throughout, added additional references, streamlined sections on near-term ...
Sam McArdle   +4 more
openaire   +4 more sources

Computational chemistry [PDF]

open access: yesComputing in Science & Engineering, 2000
Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to
Truhlar, Donald G., McKoy, Vincent
openaire   +4 more sources

Competing excitation paths in luminescent heterobimetallic Ln-Al complexes: Unraveling interactions via experimental and theoretical investigations

open access: yesiScience, 2023
Summary: The interest for heterometallic lanthanide-d or-p metal (Ln-M) complexes is growing because of a potential cooperative or synergistic effect related to the proximity of two different metals in the same molecular architecture affording special ...
Luca Bellucci   +8 more
doaj   +1 more source

Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

open access: yesiScience, 2021
Summary: New photocatalysts are traditionally identified through trial-and-error methods. Machine learning has shown considerable promise for improving the efficiency of photocatalyst discovery from a large potential pool. Here, we describe a multi-step,
Haoxin Mai   +6 more
doaj   +1 more source

A stepwise emergence of evolution in the RNA world

open access: yesFEBS Letters, EarlyView.
How did biological evolution emerge from chemical reactions? This perspective proposes a gradual scenario of self‐organization among RNA molecules, where catalytic feedback on random mixtures plays the central role. Short oligomers cross‐ligate, and self‐assembly enables heritable variations. An event of template‐externalization marks the transition to
Philippe Nghe
wiley   +1 more source

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