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 +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 +3 more
semanticscholar +1 more source
Rovibrational Resonance Effects In Collision-Induced Electronic Energy Transfer: I2(E,v=0-2)+CF4 [PDF]
, 2006 Collisions of I-2 in the E(0(g)(+)) electronic state with CF4 molecules induce electronic energy transfer to the nearby D, beta, and D-\u27 ion-pair states. Simulations of dispersed fluorescence spectra reveal collision-induced electronic energy transfer
Carlisle, Benjamin Robert Booth, , \u2705 +2 more
core +2 more sources
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
Acknowledgment to Reviewers of Chemistry in 2020
Chemistry, 2021 Peer review is the driving force of journal development, and reviewers are gatekeepers who ensure that Chemistry maintains its standards for the high quality of its published papers [...]
Chemistry Editorial Office
doaj +1 more source
Theoretical And Experimental Studies Of Collision-Induced Electronic Energy Transfer From v=0-3 Of The E(0g+) Ion-Pair State Of Br2: Collisions With He And Ar [PDF]
, 2008 Collisions of Br(2), prepared in the E(0(g)(+)) ion-pair (IP) electronic state, with He or Ar result in electronic energy transfer to the D, D(\u27), and beta IP states.
Buchachenko, A. A. +4 more
core +3 more sources
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
Collision-Induced Electronic Energy Transfer From v=0 Of The E(0+g) Ion-Pair State In I2: Collisions With He And Ar [PDF]
, 2002 The electronic energy transfer pathways that occur following collisions between I-2 in the E ion-pair electronic state (v = 0, J = 55) and He and Ar atoms have been determined.
Fecko, Christopher J., , \u2798 +2 more
core +2 more sources
Fragment Rotational Distributions From The Dissociation Of NeBr2: Experimental And Classical Trajectory Studies [PDF]
, 1997 The Br-2 fragment rotational distributions that result from the vibrational predissociation of NeBr2 in the B electronic state have been measured for several initial vibrational levels.
Nejad-Sattari, Mehdi, , \u2795 +1 more
core +3 more sources
Collision-Induced Non-Adiabatic Transitions Between The Ion-Pair States Of Molecular Iodine: A Challenge For Experiment And Theory [PDF]
, 2004 The ion-pair states of molecular iodine provide a unique system for studying the efficiency, selectivity, and mechanisms of collision-induced non-adiabatic transitions.
Akopyan, M. E. +5 more
core +2 more sources