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The following term was not found in PubMed: MATCH-COMMUNICATIONS
Page 1
Ab initio quantum chemistry with neural-network wavefunctions.
Hermann J, Spencer J, Choo K, Mezzacapo A, Foulkes WMC, Pfau D, Carleo G, Noé F. Hermann J, et al. Nat Rev Chem. 2023 Oct;7(10):692-709. doi: 10.1038/s41570-023-00516-8. Epub 2023 Aug 9. Nat Rev Chem. 2023. PMID: 37558761 Review.
Specifically, we focus on quantum Monte Carlo methods that use neural-network ansatzes to solve the electronic Schrodinger equation, in first and second quantization, computing ground and excited states and generalizing over multiple nuclear configurations. ...
Specifically, we focus on quantum Monte Carlo methods that use neural-network ansatzes to solve the electronic Schrodinger equation, in firs …
Investigations on the Synthesis, Reactivity, and Properties of Perfluoro-α-Benzo-Fused BOPHY Fluorophores.
Zhang G, Wang M, Bobadova-Parvanova P, Fronczek FR, Smith KM, Vicente MGH. Zhang G, et al. Chemistry. 2022 Jun 21;28(35):e202200421. doi: 10.1002/chem.202200421. Epub 2022 May 17. Chemistry. 2022. PMID: 35445459
The structural and electronic features of the fluorinated BOPHYs were studied by TD-DFT computations. In addition, their spectroscopic and cellular properties were investigated; BOPHY 10 shows the most red-shifted absorption/emission (lambda(max) 659/699 nm) and 7 the high …
The structural and electronic features of the fluorinated BOPHYs were studied by TD-DFT computations. In addition, their spectroscopi …
Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations.
Grimblat N, Sarotti AM. Grimblat N, et al. Chemistry. 2016 Aug 22;22(35):12246-61. doi: 10.1002/chem.201601150. Epub 2016 Jul 13. Chemistry. 2016. PMID: 27405775 Review.
In studying the evolution of the strategies developed to support (or reject) a structural proposal, it becomes clear that the most effective and accurate ones involve sophisticated procedures to correlate experimental and computational data. Owing to their relatively high …
In studying the evolution of the strategies developed to support (or reject) a structural proposal, it becomes clear that the most effective …
Design, Synthesis and Aromaticity of an Alternating Cyclo[4]Thiophene[4]Furan.
Kawakami M, Sharma D, Varni AJ, Tristram-Nagle S, Yaron D, Kowalewski T, Noonan KJT. Kawakami M, et al. Chemistry. 2023 Jul 6;29(38):e202300477. doi: 10.1002/chem.202300477. Epub 2023 May 16. Chemistry. 2023. PMID: 37038277
Cyclic voltammetry studies revealed that C4TE4FE could undergo multiple oxidations, so treatment with SbCl(5) resulted in formation of the [C4TE4FE](2+) dication. Computational work, paired with (1) H NMR spectroscopy of the dication, revealed that the cycle becomes global …
Cyclic voltammetry studies revealed that C4TE4FE could undergo multiple oxidations, so treatment with SbCl(5) resulted in formation of the [ …
Quantum Crystallography: Current Developments and Future Perspectives.
Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S. Genoni A, et al. Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13. Chemistry. 2018. PMID: 29488652
Oxidation State Tuning of Room Temperature Phosphorescence and Delayed Fluorescence in Phenothiazine and Phenothiazine-5,5-dioxide Dimers.
Wright IA, Etherington MK, Batsanov AS, Monkman AP, Bryce MR. Wright IA, et al. Chemistry. 2023 May 26;29(30):e202300428. doi: 10.1002/chem.202300428. Epub 2023 Apr 19. Chemistry. 2023. PMID: 36916635 Free PMC article.
X-ray crystallography, cyclic voltammetry and optical spectroscopy, underpinned by computational studies, have been employed to study the interplay between the oxidation state, conformational restriction, and emission mechanisms including thermally activated delayed fluore …
X-ray crystallography, cyclic voltammetry and optical spectroscopy, underpinned by computational studies, have been employed to study …
Luminescent-Substituted Fluoranthenes-Synthesis, Structure, Electrochemistry, and Optical Properties.
Slodek A, Maroń A, Pająk M, Matussek M, Grudzka-Flak I, Małecki JG, Świtlicka A, Krompiec S, Danikiewicz W, Grela M, Gryca I, Penkala M. Slodek A, et al. Chemistry. 2018 Jul 5;24(38):9622-9631. doi: 10.1002/chem.201801123. Epub 2018 Jun 6. Chemistry. 2018. PMID: 29663546
The electronic structure of the presented compounds is additionally supported by time-dependent DFT computations....
The electronic structure of the presented compounds is additionally supported by time-dependent DFT computations....
57 results