Detalhe da pesquisa
1.
Investigation of Isolated IrF5 -, IrF6 - Anions and M[IrF6] (M=Na, K, Rb, Cs) Ion Pairs by Matrix-Isolation Spectroscopy and Relativistic Quantum-Chemical Calculations.
Chemistry
; 30(34): e202401015, 2024 Jun 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-38618887
2.
Spectroscopic Identification of Trifluorosilylphosphinidene and Isomeric Phosphasilene and Silicon Trifluorophosphine Complex.
Inorg Chem
; 63(16): 7286-7292, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38592208
3.
Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover Processes.
J Phys Chem A
; 126(23): 3708-3716, 2022 Jun 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35652546
4.
The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds.
Chemistry
; 27(19): 6086-6093, 2021 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33544928
5.
Enabling Cysteine-Free Native Chemical Ligation at Challenging Junctions with a Ligation Auxiliary Capable of Base Catalysis.
Angew Chem Int Ed Engl
; 60(35): 19483-19490, 2021 08 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-34165893
6.
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in Solution.
J Phys Chem A
; 124(37): 7439-7452, 2020 Sep 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-32838530
7.
Rydberg electron stabilizes the charge localized state of the diamine cation.
Nat Commun
; 15(1): 293, 2024 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38177143
8.
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density.
J Chem Theory Comput
; 20(5): 2033-2048, 2024 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38411554
9.
Synthesis and structural characterization of stable coinage metal (Cu, Ag, Au) cyclopentadienyl complexes.
Chem Sci
; 15(8): 2990-2995, 2024 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38404370
10.
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark.
J Chem Theory Comput
; 19(1): 97-108, 2023 Jan 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36576816
11.
Persilylation of ferrocene: the ultimate discipline in sterically overcrowded metal complexes.
Dalton Trans
; 52(20): 6870-6875, 2023 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37157981
12.
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes.
J Chem Theory Comput
; 18(12): 7442-7456, 2022 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36417564
13.
Solving the Azobenzene Entropy Puzzle: Direct Evidence for Multi-State Reactivity.
J Phys Chem Lett
; 13(46): 10882-10888, 2022 Nov 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-36394331
14.
Unusually Large Effects of Charge-assisted C-Hâ â â F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19 F NMR Shifts versus Thermochemistry.
ChemistryOpen
; 11(12): e202200146, 2022 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35984672
15.
Fluorinated click-derived tripodal ligands drive spin crossover in both iron(II) and cobalt(II) complexes.
Dalton Trans
; 51(27): 10507-10517, 2022 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35766191
16.
Orthogonal coiled coils enable rapid covalent labelling of two distinct membrane proteins with peptide nucleic acid barcodes.
RSC Chem Biol
; 2(4): 1291-1295, 2021 Aug 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34458843
17.
Spin-state control of cobalt(II) and iron(II) complexes with click-derived tripodal ligands through non-covalent and fluorine-specific interactions.
Dalton Trans
; 50(48): 18097-18106, 2021 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34851330
18.
Novel synthetic pathway for the production of phosgene.
Sci Adv
; 7(40): eabj5186, 2021 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-34586844
19.
Thermochemistry of FeOmHnz Species: Assessment of Some DFT Functionals.
J Chem Theory Comput
; 16(4): 2430-2435, 2020 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32216334