, 2005 The heats of formation of HClO$_4$ and Cl$_2$O$_7$ have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly severe degrees of inner polarization, and as such obtaining a basis-set ...
Anderson +62 more
core +1 more source
IMG2SMI: Translating Molecular Structure Images to Simplified Molecular-input Line-entry System [PDF]
arXiv, 2021 Like many scientific fields, new chemistry literature has grown at a staggering pace, with thousands of papers released every month. A large portion of chemistry literature focuses on new molecules and reactions between molecules. Most vital information is conveyed through 2-D images of molecules, representing the underlying molecules or reactions ...
arxiv
Superionic State Discovered in Ternary Hypervalent Silicon Hydrides via Sodium inside the Earth [PDF]
arXiv, 2020 Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works. Silicon, sodium, and hydrogen are abundant elements inside the earth.
arxiv
Electronic structure of ultralong-range Rydberg pentaatomic molecules with two polar diatomic molecules [PDF]
Phys. Rev. A 96, 052509 (2017), 2017 We explore the electronic structure of ultralong-range pentaatomic Rydberg molecules from a merger of a Rydberg atom and two ground state heteronuclear diatomic molecules. Our focus is on the interaction of Rb($23s$) and Rb($n=20$, $l\ge 3$) Rydberg states with ground and rotationally excited KRb diatomic polar molecules.
arxiv +1 more source
Polymer-bound haloate(I) anions by iodine(III)-mediated oxidation of polymer-bound iodide: Synthetic utility in natural product transformations [PDF]
, 2003 A set of polymer-attached hypervalent iodate(I) complexes were prepared from polymer-bound iodide anion by ligand transfer of acetate and trifluoro acetate present in the corresponding iodine(III) reagents onto the iodide anion. The synthetic versatility
Kirschning, Andreas +5 more
core +1 more source
Ruthenium Catalyzed Ortho‐Arylation Reaction of Benzoic Acids with Arylthianthrenium Salts
Angewandte Chemie International Edition, EarlyView.A catalytic ortho‐arylation method has been developed to convert arylthianthrenium salts into carboxylate‐functionalized biaryls, which can be removed in situ or used for further derivatization. This reaction is broadly applicable to (hetero)arenecarboxylic acids, with excellent functional group compatibility and orthogonality to cross‐couplings ...
Kaiping Wang +9 more
wiley +1 more source
Probabilistic Optically-Selective Single-molecule Imaging Based Localization Encoded (POSSIBLE) Microscopy for Ultra-superresolution Imaging [PDF]
, 2020 To be able to resolve molecular-clusters it is crucial to access vital informations (such as, molecule density and cluster-size) that are key to understand disease progression and the underlying mechanism. Traditional single-molecule localization microscopy (SMLM) techniques use molecules of variable sizes (as determined by its localization precisions (
arxiv +1 more source
Dissociation and Decay of Ultra-cold Sodium Molecules [PDF]
, 2003 The dissociation of ultracold molecules is studied by ramping an external magnetic field through a Feshbach resonance. The observed dissociation energy shows non-linear dependence on the ramp speed and directly yields the strength of the atom-molecule coupling. In addition, inelastic molecule-molecule and molecule-atom collisions are characterized.
arxiv +1 more source
STRIDE: Structure-guided Generation for Inverse Design of Molecules [PDF]
arXiv, 2023 Machine learning and especially deep learning has had an increasing impact on molecule and materials design. In particular, given the growing access to an abundance of high-quality small molecule data for generative modeling for drug design, results for drug discovery have been promising.
arxiv
Synthetic chemistry and biological activity of pentafluorosulphanyl (SF5) organic molecules [PDF]
, 2012 Acknowledgements We thank the European Commission for financial support (Industry Academia Partnerships and Pathways project “PET BRAIN”, Contract No 251482). S.A.
Altomonte, Stefano, Zanda, Matteo
core +1 more source