Detalhe da pesquisa
1.
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method.
J Phys Chem A
; 128(12): 2445-2456, 2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38485448
2.
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
3.
Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab.
Acc Chem Res
; 55(17): 2454-2466, 2022 09 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35948428
4.
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation.
J Chem Phys
; 158(10): 104801, 2023 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36922116
5.
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis.
J Am Chem Soc
; 144(3): 1205-1217, 2022 01 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35020383
6.
Data-Driven Strategies for Accelerated Materials Design.
Acc Chem Res
; 54(4): 849-860, 2021 02 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33528245
7.
Origin of the Immiscibility of Alkanes and Perfluoroalkanes.
J Am Chem Soc
; 141(8): 3489-3506, 2019 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30694056
8.
Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefins.
Org Biomol Chem
; 17(16): 4024-4030, 2019 04 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-30949657
9.
A Universal Quantitative Descriptor of the Dispersion Interaction Potential.
Angew Chem Int Ed Engl
; 58(29): 9758-9769, 2019 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31106508
10.
Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents.
Angew Chem Int Ed Engl
; 58(40): 14281-14288, 2019 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31334902
11.
Attenuation of London Dispersion in Dichloromethane Solutions.
J Am Chem Soc
; 139(37): 13126-13140, 2017 09 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-28823152
12.
Expansion of the Concept of Nonlinear Effects in Catalytic Reactions Beyond Asymmetric Catalysis.
Chemistry
; 22(16): 5637-42, 2016 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26934666
13.
Investigations into the Kinetic Modeling of the Direct Alkylation of Benzylic Amines: Dissolution of K2CO3 Is Responsible for the Observation of an Induction Period.
J Org Chem
; 80(16): 8268-74, 2015 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26218324
14.
Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network.
Chem Sci
; 15(7): 2618-2639, 2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38362419
15.
Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules.
ACS Appl Mater Interfaces
; 2024 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38728616
16.
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors.
bioRxiv
; 2024 Jan 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37873443
17.
Delocalized, asynchronous, closed-loop discovery of organic laser emitters.
Science
; 384(6697): eadk9227, 2024 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-38753786
18.
Recent advances in the self-referencing embedded strings (SELFIES) library.
Digit Discov
; 2(4): 897-908, 2023 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38013816
19.
A Materials Acceleration Platform for Organic Laser Discovery.
Adv Mater
; 35(6): e2207070, 2023 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-36373553
20.
Guided discovery of chemical reaction pathways with imposed activation.
Chem Sci
; 13(46): 13857-13871, 2022 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-36544742