Detalhe da pesquisa
1.
Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials.
Phys Chem Chem Phys
; 26(13): 10427-10438, 2024 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38502323
2.
Solid-Phase-Supported Chemoenzymatic Synthesis and Analysis of Chondroitin Sulfate Proteoglycan Glycopeptides.
Angew Chem Int Ed Engl
; : e202405671, 2024 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38781001
3.
Binding of Per- and Polyfluoroalkyl Substances (PFAS) to the PPARγ/RXRα-DNA Complex.
J Chem Inf Model
; 63(23): 7423-7443, 2023 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37990410
4.
Multireference Wavefunction-Based Investigation of the Ground and Excited States of LrF and LrO.
J Phys Chem A
; 127(1): 107-121, 2023 Jan 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36596472
5.
SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics.
J Comput Aided Mol Des
; 35(1): 63-77, 2021 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33150463
6.
Multireference calculations on the ground and lowest excited states and dissociation energy of LuF.
J Chem Phys
; 154(24): 244304, 2021 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241349
7.
Ab initio investigation of the ground and excited states of RuO+,0,- and their reaction with water.
Phys Chem Chem Phys
; 22(28): 16072-16079, 2020 Jul 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32638768
8.
Electronic and structural features of octa-coordinated yttrium-ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electrons.
Phys Chem Chem Phys
; 21(13): 7098-7104, 2019 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30859175
9.
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3).
Phys Chem Chem Phys
; 21(13): 7090-7097, 2019 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30882119
10.
O-H and C-H Bond Activations of Water and Methane by RuO2+ and (NH3)RuO2+: Ground and Excited States.
J Phys Chem A
; 123(43): 9336-9344, 2019 Oct 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-31580075
11.
Stability and Electronic Features of Calcium Hexa-, Hepta-, and Octa-Coordinated Ammonia Complexes: A First-Principles Study.
J Phys Chem A
; 123(31): 6744-6750, 2019 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-31306026
12.
Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,.
Phys Chem Chem Phys
; 20(21): 14578-14586, 2018 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-29766178
13.
Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group.
J Comput Chem
; 38(31): 2701-2712, 2017 12 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28865122
14.
Gelation Landscape Engineering Using a Multi-Reaction Supramolecular Hydrogelator System.
J Am Chem Soc
; 137(45): 14236-9, 2015 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26502267
15.
Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory.
J Phys Chem A
; 119(39): 10076-83, 2015 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-26348373
16.
Binding of Per- and Polyfluoro-alkyl Substances to Peroxisome Proliferator-Activated Receptor Gamma.
ACS Omega
; 6(23): 15103-15114, 2021 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34151090