Detalhe da pesquisa
1.
Quantum Chemistry Calculations for Metabolomics.
Chem Rev
; 121(10): 5633-5670, 2021 05 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33979149
2.
Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites.
Anal Chem
; 94(3): 1559-1566, 2022 01 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35006668
3.
Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics.
J Chem Inf Model
; 62(18): 4403-4410, 2022 09 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36107950
4.
How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra.
J Chem Inf Model
; 62(17): 4049-4056, 2022 09 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36043939
5.
Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity.
Nat Chem
; 16(4): 615-623, 2024 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-38216753
6.
Development and application of GlycanDIA workflow for glycomic analysis.
bioRxiv
; 2024 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38559279
7.
Automatic Assignment of Molecular Ion Species to Elemental Formulas in Gas Chromatography/Methane Chemical Ionization Accurate Mass Spectrometry.
Metabolites
; 13(8)2023 Aug 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-37623905
8.
Predicting in silico electron ionization mass spectra using quantum chemistry.
J Cheminform
; 12(1): 63, 2020 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33372633