Detalhe da pesquisa
1.
Efficient radical-based light-emitting diodes with doublet emission.
Nature
; 563(7732): 536-540, 2018 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30464267
2.
ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals.
J Chem Phys
; 160(16)2024 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38666569
3.
Electronic energies from coupled fermionic "Zombie" states' imaginary time evolution.
J Chem Phys
; 156(17): 174116, 2022 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35525640
4.
Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications.
J Chem Phys
; 156(18): 180901, 2022 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35568543
5.
Understanding the luminescent nature of organic radicals for efficient doublet emitters and pure-red light-emitting diodes.
Nat Mater
; 19(11): 1224-1229, 2020 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-32541936
6.
Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: A mode-resolved picture and the effect of molecular size.
J Chem Phys
; 154(24): 244109, 2021 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241372
7.
Switching between Coherent and Incoherent Singlet Fission via Solvent-Induced Symmetry Breaking.
J Am Chem Soc
; 141(44): 17558-17570, 2019 Nov 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-31604015
8.
Anticipating Acene-Based Chromophore Spectra with Molecular Orbital Arguments.
J Phys Chem A
; 123(13): 2527-2536, 2019 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30802051
9.
Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation.
J Chem Phys
; 148(10): 102326, 2018 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29544340
10.
Tuning Singlet Fission in π-Bridge-π Chromophores.
J Am Chem Soc
; 139(36): 12488-12494, 2017 09 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-28799752
11.
A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer.
J Chem Phys
; 147(23): 234103, 2017 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29272939
12.
Deriving the exact nonadiabatic quantum propagator in the mapping variable representation.
Faraday Discuss
; 195: 269-289, 2016 12 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-27752681
13.
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.
Phys Chem Chem Phys
; 18(47): 32169-32177, 2016 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-27849073
14.
An alternative derivation of ring-polymer molecular dynamics transition-state theory.
J Chem Phys
; 144(17): 174107, 2016 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-27155625
15.
Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?
J Chem Phys
; 143(7): 074107, 2015 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26298115
16.
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics.
J Chem Phys
; 142(19): 191101, 2015 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26001438
17.
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".
J Chem Phys
; 142(13): 134103, 2015 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25854224
18.
Derivation of a true (t â 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing.
J Chem Phys
; 139(8): 084115, 2013 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24006982
19.
On the uniqueness of t â 0+ quantum transition-state theory.
J Chem Phys
; 139(8): 084116, 2013 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24006983
20.
Derivation of a true (t â 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory.
J Chem Phys
; 138(8): 084108, 2013 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23464141