Detalhe da pesquisa
1.
On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring.
Nano Lett
; 21(1): 861-867, 2021 Jan 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-33305570
2.
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B.
Phys Chem Chem Phys
; 22(9): 5380-5382, 2020 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34661588
3.
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI.
Phys Chem Chem Phys
; 22(9): 5380-5382, 2020 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32077872
4.
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression.
J Chem Phys
; 153(7): 074104, 2020 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32828090
5.
Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts.
Phys Chem Chem Phys
; 21(37): 20814-20821, 2019 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31515551
6.
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning.
Phys Chem Chem Phys
; 21(1): 378-395, 2018 Dec 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30525136
7.
Synthesis of a Cu-Filled Rh17S15 Framework: Microwave Polyol Process Versus High-Temperature Route.
Inorg Chem
; 56(19): 11513-11523, 2017 Oct 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28901753
8.
Domain overlap matrices from plane-wave-based methods of electronic structure calculation.
J Chem Phys
; 145(15): 154107, 2016 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27782480
9.
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Adv Sci (Weinh)
; 11(6): e2308578, 2024 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-38059800
10.
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties.
Adv Mater
; 35(20): e2208485, 2023 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-36456187
11.
Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.
J Chem Theory Comput
; 19(21): 7606-7616, 2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37864544
12.
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.
J Chem Theory Comput
; 17(10): 6053-6072, 2021 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34570505
13.
Discovering Electron-Transfer-Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O).
Adv Mater
; 32(49): e2005533, 2020 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-33135228
14.
A Quantum-Mechanical Map for Bonding and Properties in Solids.
Adv Mater
; 31(3): e1806280, 2019 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-30474156
15.
Understanding the Structure and Properties of Sesqui-Chalcogenides (i.e., V2 VI3 or Pn2 Ch3 (Pn = Pnictogen, Ch = Chalcogen) Compounds) from a Bonding Perspective.
Adv Mater
; 31(43): e1904316, 2019 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-31489721