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1.
Correlating Valence and 2p3d RIXS Spectroscopies: A Ligand-Field Study of Spin-Crossover Iron(II).
Inorg Chem
; 63(16): 7386-7400, 2024 Apr 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-38587408
2.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-38305760
3.
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings.
J Phys Chem A
; 2024 Jun 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-38886177
4.
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics.
J Chem Phys
; 158(15)2023 Apr 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-37094008
5.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-37606333
6.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-35471974
7.
Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effects.
J Chem Phys
; 157(8): 084120, 2022 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36050038
8.
Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation.
Inorg Chem
; 59(18): 13281-13294, 2020 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32897702
9.
Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes.
J Chem Phys
; 152(11): 114107, 2020 Mar 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32199419
10.
Kß X-Ray Emission Spectroscopic Study of a Second-Row Transition Metal (Mo) and Its Application to Nitrogenase-Related Model Complexes.
Angew Chem Int Ed Engl
; 59(31): 12965-12975, 2020 07 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32363668
11.
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers.
J Am Chem Soc
; 141(7): 2814-2824, 2019 02 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-30629883
12.
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory.
Inorg Chem
; 58(14): 9303-9315, 2019 Jul 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-31240911
13.
Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules.
J Chem Phys
; 150(10): 104106, 2019 Mar 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-30876345
14.
Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes.
Inorg Chem
; 57(11): 6421-6438, 2018 Jun 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-29791147
15.
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems.
J Phys Chem A
; 122(5): 1215-1227, 2018 Feb 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-29313679
16.
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.
Inorg Chem
; 56(19): 11819-11836, 2017 Oct 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-28920680
17.
Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.
Inorg Chem
; 56(5): 3102-3118, 2017 Mar 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-28225611
18.
Experimental and theoretical correlations between vanadium K-edge X-ray absorption and Kß emission spectra.
J Biol Inorg Chem
; 21(5-6): 793-805, 2016 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-27251139
19.
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry.
Faraday Discuss
; 188: 181-97, 2016 07 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-27062973
20.
Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering.
Inorg Chem
; 55(21): 11497-11501, 2016 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-27731986