Detalhe da pesquisa
1.
Highly Ordered Co-Assembly of Bisurea Functionalized Molecular Switches at the Solid-Liquid Interface.
Chemistry
; 30(18): e202303994, 2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38323675
2.
Exploring the selectivity of cytochrome P450 for enhanced novel anticancer agent synthesis.
Faraday Discuss
; 2024 Jun 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38855920
3.
Exploration of biochemical reactivity with a QM/MM growing string method.
Phys Chem Chem Phys
; 26(7): 5999-6007, 2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38293892
4.
Gaseous inhibition of the transsulfuration pathway by cystathionine ß-synthase.
Phys Chem Chem Phys
; 26(23): 16579-16588, 2024 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38832404
5.
The Fe-MAN Challenge: Ferrates-Microkinetic Assessment of Numerical Quantum Chemistry.
J Phys Chem A
; 128(23): 4663-4673, 2024 Jun 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38832568
6.
An automated method for graph-based chemical space exploration and transition state finding.
J Comput Chem
; 44(1): 27-42, 2023 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36239971
7.
Machine Learning Representations of the Three Lowest Adiabatic Electronic Potential Energy Surfaces for the ArH2+ Reactive System.
J Phys Chem A
; 127(39): 8083-8094, 2023 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37748085
8.
The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry.
Chemistry
; 28(49): e202200930, 2022 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35670519
9.
Microscopic Reactivity of Phenylferrate Ions toward Organyl Halides.
Chemistry
; 28(65): e202202030, 2022 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35948515
10.
Effect of solvent motions on the dynamics of the Diels-Alder reaction.
Phys Chem Chem Phys
; 24(2): 1120-1130, 2022 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34928279
11.
On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT.
J Phys Chem A
; 125(21): 4639-4652, 2021 Jun 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34018759
12.
Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces.
Chemistry
; 26(14): 3080-3089, 2020 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31846105
13.
Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer?
Phys Chem Chem Phys
; 22(41): 23908-23919, 2020 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33073828
14.
Mechanism of the highly effective peptide bond hydrolysis by MOF-808 catalyst under biologically relevant conditions.
Phys Chem Chem Phys
; 22(43): 25136-25145, 2020 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33118561
15.
Assembly-line synthesis of organic molecules with tailored shapes.
Nature
; 513(7517): 183-8, 2014 Sep 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-25209797
16.
Computational Chemistry and Non-noble Metal-catalyzed Cross-coupling Reaction Mechanisms.
Chimia (Aarau)
; 74(6): 467-469, 2020 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-32560751
17.
Chemical Mimics of Aspartate-Directed Proteases: Predictive and Strictly Specific Hydrolysis of a Globular Protein at Asp-X Sequence Promoted by Polyoxometalate Complexes Rationalized by a Combined Experimental and Theoretical Approach.
Chemistry
; 25(63): 14370-14381, 2019 Nov 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-31469197
18.
A New Insight into the Stereoelectronic Control of the Pd0 -Catalyzed Allylic Substitution: Application for the Synthesis of Multisubstituted Pyran-2-ones via an Unusual 1,3-Transposition.
Chemistry
; 25(34): 8053-8060, 2019 Jun 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30897237
19.
Suzuki-Miyaura coupling revisited: an integrated computational study.
Faraday Discuss
; 220(0): 425-442, 2019 Dec 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-31524912
20.
The effect of coordination of alkanes, Xe and CO2 (η1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3.
Faraday Discuss
; 220(0): 86-104, 2019 Dec 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-31608916