Detalhe da pesquisa
1.
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies.
Acc Chem Res
; 57(9): 1411-1420, 2024 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38602396
2.
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO4} Motif.
Inorg Chem
; 63(12): 5652-5663, 2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38470330
3.
Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate Ligands. Structure and Electronic Character of an Unsymmetrical Dimolybdenum µ-Nitrido Complex Formed by Incomplete Nitrogen Atom Transfer.
Inorg Chem
; 63(18): 8376-8389, 2024 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38663089
4.
A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor.
Phys Chem Chem Phys
; 26(7): 6277-6291, 2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38305760
5.
Code generation in ORCA: progress, efficiency and tight integration.
Phys Chem Chem Phys
; 26(21): 15205-15220, 2024 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-38767596
6.
Palladium-catalysed electrophilic aromatic C-H fluorination.
Nature
; 554(7693): 511-514, 2018 02 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29469096
7.
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
J Am Chem Soc
; 145(19): 10604-10621, 2023 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37137865
8.
Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy.
J Am Chem Soc
; 145(47): 25579-25594, 2023 Nov 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-37970825
9.
A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases.
J Am Chem Soc
; 145(34): 18888-18903, 2023 08 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37584157
10.
The SHARK integral generation and digestion system.
J Comput Chem
; 44(3): 381-396, 2023 01 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35678278
11.
Quantum computing in pharma: A multilayer embedding approach for near future applications.
J Comput Chem
; 44(3): 406-421, 2023 01 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35789492
12.
Exchange Interactions and Magnetic Properties of a Molecular Mn18 -Ring Complex.
Chemistry
; 29(30): e202203449, 2023 May 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36919766
13.
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues.
Inorg Chem
; 62(42): 17499-17509, 2023 Oct 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37812145
14.
On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides.
Inorg Chem
; 62(7): 3153-3161, 2023 Feb 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36744742
15.
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory.
J Phys Chem A
; 127(31): 6447-6466, 2023 Aug 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37524058
16.
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules.
J Chem Phys
; 158(18)2023 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37154284
17.
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics.
J Chem Phys
; 158(15)2023 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37094008
18.
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital.
J Chem Phys
; 158(12): 124120, 2023 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37003738
19.
Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes.
J Chem Phys
; 159(8)2023 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37606333
20.
Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective.
J Am Chem Soc
; 144(18): 8038-8053, 2022 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35471974