Detalhe da pesquisa
1.
Reducing overprediction of molecular crystal structures via threshold clustering.
Proc Natl Acad Sci U S A
; 120(23): e2300516120, 2023 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37252993
2.
Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.
J Phys Chem A
; 128(5): 945-957, 2024 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38277275
3.
Functional materials discovery using energy-structure-function maps.
Nature
; 543(7647): 657-664, 2017 03 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-28329756
4.
Experimental Confirmation of a Predicted Porous Hydrogen-Bonded Organic Framework.
Angew Chem Int Ed Engl
; 62(34): e202303167, 2023 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37021635
5.
De Novo Crystal Structure Determination from Machine Learned Chemical Shifts.
J Am Chem Soc
; 144(16): 7215-7223, 2022 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-35416661
6.
Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.
J Am Chem Soc
; 144(22): 9893-9901, 2022 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35634799
7.
Surprising Chemistry of 6-Azidotetrazolo[5,1-a]phthalazine: What a Purported Natural Product Reveals about the Polymorphism of Explosives.
J Org Chem
; 87(10): 6680-6694, 2022 05 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35504046
8.
Inherent Ethyl Acetate Selectivity in a Trianglimine Molecular Solid.
Chemistry
; 27(41): 10589-10594, 2021 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33929053
9.
Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration.
J Am Chem Soc
; 142(39): 16668-16680, 2020 09 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-32897065
10.
An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction.
J Am Chem Soc
; 142(29): 12743-12750, 2020 07 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32597187
11.
Structure prediction of crystals, surfaces and nanoparticles.
Philos Trans A Math Phys Eng Sci
; 378(2186): 20190600, 2020 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33100162
12.
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction.
J Phys Chem A
; 124(39): 8065-8078, 2020 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32881496
13.
Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints.
J Am Chem Soc
; 141(42): 16624-16634, 2019 10 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31117663
14.
From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting.
Angew Chem Int Ed Engl
; 58(45): 16275-16281, 2019 11 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31507023
15.
Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.
J Am Chem Soc
; 140(22): 6921-6930, 2018 06 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29754488
16.
Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage.
Faraday Discuss
; 211(0): 383-399, 2018 10 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30083695
17.
Application of computational methods to the design and characterisation of porous molecular materials.
Chem Soc Rev
; 46(11): 3286-3301, 2017 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28470254
18.
Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals.
Angew Chem Int Ed Engl
; 57(45): 14906-14910, 2018 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30248221
19.
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy.
Chemistry
; 23(22): 5258-5269, 2017 Apr 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-28111848
20.
Modular and predictable assembly of porous organic molecular crystals.
Nature
; 474(7351): 367-71, 2011 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-21677756