Results 11 to 20 of about 6,668,546 (356)

Augmenting large language models with chemistry tools [PDF]

Nature Machine Intelligence, 2023
Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications.
Andrés M Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, P. Schwaller   +5 more
semanticscholar   +1 more source

The ORCA quantum chemistry program package.

Journal of Chemical Physics, 2020
In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set.
F. Neese, F. Wennmohs, Ute Becker, Christoph Riplinger   +3 more
semanticscholar   +1 more source

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Scientific Reports, 2017
To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur.
Antoine Daina, O. Michielin, V. Zoete
semanticscholar   +1 more source

In situ click chemistry generation of cyclooxygenase-2 inhibitors

Nature Communications, 2017
Cyclooxygenase-2 isozyme is a promising anti-inflammatory drug target, and overexpression of this enzyme is also associated with several cancers and neurodegenerative diseases.
A. Bhardwaj, J. Kaur, M. Wuest, F. Wuest
semanticscholar   +1 more source

Sustainable Chemistry: Green Chemistry

Journal of the Institute of Science and Technology, 2016
Sanayi devriminden sonra yasam standartlarimiz yukseldi ve hayatimizi kolaylastiran bircok yeni urun gelistirildi, insan omru uzadi. Endustri devrimi ile birlikte ihtiyaclarimizla orantili olarak uretim artmis ve bu uretim artisi ham maddelerin hizla tuketilmesine yol acmistir.
KARAGÖLGE, Zafer, GÜR, Bahri
openaire   +3 more sources

Environmental Chemistry and Ecotoxicology of Hazardous Heavy Metals: Environmental Persistence, Toxicity, and Bioaccumulation

Journal of chemistry, 2019
Heavy metals are well-known environmental pollutants due to their toxicity, persistence in the environment, and bioaccumulative nature. Their natural sources include weathering of metal-bearing rocks and volcanic eruptions, while anthropogenic sources ...
H. Ali, Ezzat Khan, I. Ilahi
semanticscholar   +1 more source

Disk Chemistry [PDF]

EPJ Web of Conferences, 2015
The chemical species in protoplanetary disks react with each other. The chemical species control part of the thermal balance in those disks. How the chemistry proceeds in the varied conditions encountered in disks relies on detailed microscopic understanding of the reactions through experiments or theoretical studies.
openaire   +3 more sources

CO₂ Chemistry [PDF]

Beilstein Journal of Organic Chemistry, 2015
Published by Beilstein-Institut zur Förderung der Chemischen Wissenschaften, Frankfurt ...
Müller, Thomas E., Leitner, Walter
openaire   +4 more sources

Rudimentary G-Quadruplex-Based Telomere Capping In Saccharomyces Cerevisiae [PDF]

, 2011
Telomere capping conceals chromosome ends from exonucleases and checkpoints, but the full range of capping mechanisms is not well defined. Telomeres have the potential to form G-quadruplex (G4) DNA, although evidence for telomere G4 DNA function in vivo ...
A De Cian, A Piazza, A Risitano, A Risitano, A Sfeir, AC Vallur, AN Lane, B Garvik, B Saccà, BR Linger, C Frei, C Ribeyre, CI Nugent, D Bonetti, D Gomez, DA Bernstein, David C Schultz, David Monchaud, EA Venczel, EP Mimitou, F Brad Johnson, H Ding, H Fernando, IM Pedroso, J Kypr, J Lin, J Lu, J Ren, J-L Mergny, JA Cobb, Jasmine S Smith, JD Frantz, John M Nicoludis, JR Mullen, JS Smith, K Förstemann, K Paeschke, L Maringele, L Oganesian, Lara Abramowitz, LD Nelson, Liliya A Yatsunyk, LL Sandell, M Downey, Marie-Paule Teulade-Fichou, Mark S Garcia, MD Huber, MD Huber, MD Vodenicharov, MK Zubko, MK Zubko, ML Kozak, ML Zhang, MW Van Dyke, N Grandin, N Hayashi, P Phatak, PM Watt, Qijun Chen, R Giraldo, Ramon Kranaster, RJ Michelson, S Burge, SG Addinall, SG Hershman, Shankar Balasubramanian, TR Salas, W Palm, Y Li, Y-C Tsai, Z Liu, Z Zhu   +71 more
core   +2 more sources

A reflection on lithium-ion battery cathode chemistry

Nature Communications, 2020
Lithium-ion batteries have aided the portable electronics revolution for nearly three decades. They are now enabling vehicle electrification and beginning to enter the utility industry.
A. Manthiram
semanticscholar   +1 more source