Detalhe da pesquisa
1.
Unveiling the Multielectron Acceptor Properties of π-Expanded Pyracylene: Reversible Boat to Chair Conversion.
J Am Chem Soc
; 2024 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38741481
2.
Bromination of 2D materials.
Nanotechnology
; 35(14)2024 Jan 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-38048605
3.
Tetra(peri-naphthylene)anthracene: A Near-IR Fluorophore with Four-Stage Amphoteric Redox Properties.
Chemistry
; 29(6): e202203101, 2023 Jan 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36287191
4.
Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2 C1 Im][OTf] on Au(111).
Chemistry
; 29(46): e202301328, 2023 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37277680
5.
Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70 [ *].
Chemistry
; 29(16): e202203734, 2023 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36507855
6.
Experimental and Theoretical Structure Elucidation of the [2 : 1] Complex Ion of Carbo[n]helicene with n=6, 7 and 8 and Ag.
Chemphyschem
; 24(21): e202300496, 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37578805
7.
Experimental and Theoretical Structure Elucidation of the [2 : 1] Complex Ion of Carbo[n]helicene with n=6, 7 and 8 and Ag.
Chemphyschem
; 24(21): e202300704, 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37919872
8.
Bromine Adsorption and Thermal Stability on Rh(111): A Combined XPS, LEED and DFT Study.
Chemphyschem
; 24(22): e202300510, 2023 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37609858
9.
New Insights into Ring-In-Ring Complexes of [n]Cycloparaphenylenes including the [12]Carbon Nanobelt.
J Phys Chem A
; 127(45): 9495-9501, 2023 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37934505
10.
Avoiding spin contamination and spatial symmetry breaking by exact-exchange-only optimized-effective-potential methods within the symmetrized Kohn-Sham framework.
J Chem Phys
; 159(24)2023 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38149736
11.
Geometries and vibrational frequencies with Kohn-Sham methods using σ-functionals for the correlation energy.
J Chem Phys
; 158(4): 044107, 2023 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36725500
12.
Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111).
Chemphyschem
; 23(16): e202200552, 2022 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35980112
13.
Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111).
Chemphyschem
; 23(16): e202200199, 2022 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35612821
14.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
15.
Scaled σ-functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas.
J Chem Phys
; 157(11): 114105, 2022 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36137780
16.
Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework.
J Chem Phys
; 156(20): 204124, 2022 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35649824
17.
Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids.
Angew Chem Int Ed Engl
; 61(29): e202202957, 2022 Jul 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-35443095
18.
Oxidative Cyclodehydrogenation of Trinaphthylamine: Selective Formation of a Nitrogen-Centered Polycyclic π-System Comprising 5- and 7-Membered Rings.
Angew Chem Int Ed Engl
; 61(39): e202205287, 2022 Sep 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35900162
19.
Adsorption Motifs and Molecular Orientation at the Ionic Liquid/Noble Metal Interface: [C2C1Im][NTf2] on Pt(111).
Langmuir
; 37(43): 12596-12607, 2021 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34661413
20.
Controlling and Fine-Tuning Charge-Transfer Emission in 2,6-Dicyanoaniline Multichromophores Prepared through Domino Reactions: Entry to a Potentially New Class of OLEDs.
J Org Chem
; 86(9): 6111-6125, 2021 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33843224