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1 . Academic Journal
Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods.
저자
by
Mukherjee, Saikat
;
Mattos, Rafael S.
;
Toldo, Josene M.
;
Lischka, Hans
;
Barbatti, Mario
.
소스
Journal of Chemical Physics
. 4/21/2024, Vol. 160 Issue 15, p1-15. 15p.
Full Text (AIP)
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7 . Academic Journal
Progress and challenges in understanding of photoluminescence properties of carbon dots based on theoretical computations
저자
by
Langer, Michal
;
Paloncýová, Markéta
;
Medveď, Miroslav
;
Pykal, Martin
;
Nachtigallová, Dana
, et al.
소스
In
Applied Materials Today
March 2021 22
Full Text (ScienceDirect)
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7 . Academic Journal
A general new method for calculating the molecular nonpolar surface for analysis of LC-MS data
저자
by
Dhakal, Rabin
;
Nieman, Reed
;
Valente, Daniel C.A.
;
Cardozo, Thiago M.
;
Jayee, Bhumika
, et al.
소스
In
International Journal of Mass Spectrometry
March 2021 461
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7 . Academic Journal
Energy transfer mechanism in luminescence Eu(III) and Tb(III) complexes of coumarin-3-carboxylic acid: A theoretical study
저자
by
Georgieva, Ivelina
;
Zahariev, Tsvetan
;
Aquino, Adelia J.A.
;
Trendafilova, Natasha
;
Lischka, Hans
.
소스
In
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
15 October 2020 240
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7 . Report
Extremely long C-C bonds predicted beyond 2.0 \r{A}
저자
by
Korpela, Eero J. J.
;
Carvalho, Jhonatas
;
Lischka, Hans
;
Kertesz, Miklos
.
소스
J. Phys. Chem. A 2023, 127, 20, 4440-4454
Open Access (Arxiv)
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6 . Academic Journal
Theoretical analysis of the stabilization of graphene nanosheets by means of strongly polarized pyrene derivatives
저자
by
Silva, Nadeesha J.
;
Borges, Itamar, Jr.
;
Tone, Patrick A.
;
Green, Micah J.
;
Lischka, Hans
, et al.
소스
In
Chemical Physics
1 November 2019 527
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7 . Academic Journal
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects.
저자
by
Chagas, Julio C. V.
;
Milanez, Bruno D.
;
Oliveira, Vytor P.
;
Pinheiro Jr, Max
;
Ferrão, Luiz F. A.
, et al.
소스
Journal of Computational Chemistry
. 5/5/2024, Vol. 45 Issue 12, p863-877. 15p.
Web of Science
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7 . Academic Journal
The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster
저자
by
Lischka, Hans
;
Barbatti, Mario
;
Siddique, Farhan
;
Das, Anita
;
Aquino, Adelia J.A.
.
소스
In
Chemical Physics
14 November 2018 515:472-479
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7 . Academic Journal
Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states.
저자
by
Braun, Gabriel
;
Borges Jr., Itamar
;
Aquino, Adélia J. A.
;
Lischka, Hans
;
Plasser, Felix
, et al.
소스
Journal of Chemical Physics
. 10/21/2022, Vol. 157 Issue 15, p1-12. 12p.
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7 . Academic Journal
Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
저자
by
Nieman, Reed
;
Das, Anita
;
Aquino, Adélia J.A.
;
Amorim, Rodrigo G.
;
Machado, Francisco B.C.
, et al.
소스
In
Chemical Physics
12 January 2017 482:346-354
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