Detalhe da pesquisa
1.
Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge.
J Am Chem Soc
; 2024 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38598363
2.
Range-separated density functional theory using multiresolution analysis and quantum computing.
J Comput Chem
; 2024 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38709143
3.
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
4.
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38545949
5.
Palladium-Catalyzed Synthesis of Linked Bis-HeterocyclesâSynthesis and Investigation of Photophysical Properties.
J Am Chem Soc
; 145(49): 26623-26631, 2023 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38039391
6.
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
7.
Augmenting Polymer Datasets by Iterative Rearrangement.
J Chem Inf Model
; 63(14): 4266-4276, 2023 07 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37390494
8.
Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry.
J Chem Inf Model
; 63(11): 3307-3318, 2023 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37171372
9.
Using coherence to enhance function in chemical and biophysical systems.
Nature
; 543(7647): 647-656, 2017 03 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-28358065
10.
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
11.
A thermodynamic atlas of carbon redox chemical space.
Proc Natl Acad Sci U S A
; 117(52): 32910-32918, 2020 12 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-33376214
12.
A quantum computing view on unitary coupled cluster theory.
Chem Soc Rev
; 51(5): 1659-1684, 2022 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35166276
13.
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
14.
Machine-learned potentials for next-generation matter simulations.
Nat Mater
; 20(6): 750-761, 2021 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34045696
15.
Data-Driven Strategies for Accelerated Materials Design.
Acc Chem Res
; 54(4): 849-860, 2021 02 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33528245
16.
Demonstration of Tunable Three-Body Interactions between Superconducting Qubits.
Phys Rev Lett
; 129(22): 220501, 2022 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36493437
17.
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines.
J Chem Inf Model
; 62(4): 829-840, 2022 02 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35171589
18.
Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2]R12-correction.
Phys Chem Chem Phys
; 24(22): 13550-13564, 2022 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35638435
19.
Quantum Chemistry in the Age of Quantum Computing.
Chem Rev
; 119(19): 10856-10915, 2019 10 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31469277
20.
Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport.
Proc Natl Acad Sci U S A
; 115(15): E3342-E3350, 2018 04 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-29588417