Article
Engineering, Environmental
Sharma S. R. K. C. Yamijala, Ravindra Shinde, Kota Hanasaki, Zulfikhar A. Ali, Bryan M. Wong
Summary: PFASs are hazardous contaminants found in drinking water sources, and recent experimental efforts have focused on photo-induced processes to accelerate their degradation. This study provides crucial insights into the mechanism of photo-induced degradation of PFASs using RT-TDDFT calculations, showing that photo-induced excitations can be highly selective in dissociating the C-F bond.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Shi-Jie Hou, Yi-Fan Yang, Zhong-hua Cui, Lorenz S. Cederbaum
Summary: Anions play an important role in chemistry, but their excited states are generally unstable. This study focused on two promising prototype candidates, Li@C-12 and Li@C-20 anions, and found stable doubly-excited states in addition to stable singly-excited states. The discovery provides insights into designing anions with stable valence singly- and doubly-excited states, and potential applications are mentioned.
Article
Chemistry, Physical
Rodrigo A. Mendes, Roberto L. A. Haiduke, Rodney J. Bartlett
Summary: Exchange-correlation functionals from Density Functional Theory developed under Correlated Orbital Theory address the prominent errors in Kohn-Sham DFT, particularly focusing on charge transfer and Rydberg excitation energies. The Quantum Theory Project XC functionals offer improvements for electronic excitations, with QTP family showing good results for charge-transfer and Rydberg states. However, there is room for enhancement in valence state excitation energies.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Tirthendu Sen, Yingying Ma, Igor Polyakov, Bella L. Grigorenko, Alexander Nemukhin, Anna Krylov
Summary: The study reveals the existence of a low-lying excited state with charge-transfer character in the ON form of the photoactive protein Dreiklang, which initiates steps leading to the formation of the OFF state.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
German E. Pieslinger, Ivana Ramirez-Wierzbicki, Alejandro Cadranel
Summary: The excited-state version of the Creutz-Taube ion prepared via visible light excitation exhibits strong thermalization and electron delocalization properties. This state has a nanosecond lifetime and can be utilized for intermolecular electron transfer.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Analytical
Pouya Partovi-Azar, Daniel Sebastiani
Summary: A new method proposed to increase the efficiency of proton transfer energy calculations using the T-1 state with optimized effective potentials is shown to reproduce reference proton dissociation curves obtained at S-1 states with reasonable accuracy. The method not only benefits theoretical studies on excited state proton transfer, but is also believed to be useful for studying other excited state photochemical reactions.
Article
Chemistry, Multidisciplinary
Jussi Isokuortti, Kim Kuntze, Matti Virkki, Zafar Ahmed, Elina Vuorimaa-Laukkanen, Mikhail A. Filatov, Andrey Turshatov, Timo Laaksonen, Arri Priimagi, Nikita A. Durandin
Summary: This study demonstrates efficient photoisomerization of azobenzenes with near-unity photoconversion efficiency without chemical modification under specific excitation conditions, enabling precise photoswitching upon near-infrared light illumination.
Article
Chemistry, Physical
Matyas Papai
Summary: A new theoretical approach combining electronic structure and spin-vibronic dynamics methods is applied to study the photoswitching dynamics of an octahedral model complex. The method accurately simulates the transition processes and locates the positions of the transitions. This efficient approach is important for the study of photoswitching materials and ultrafast experiments.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Materials Science, Multidisciplinary
Weihua Wang, Cuilan Zhao, Peifang Li, Kunpeng Zhou
Summary: This study investigated the adsorption of oxygen atoms on aluminum, silver, and gold doped borophene using first-principle calculations, revealing changes in the electronic properties and band structure due to doping. The results showed that Dirac cones near the fermi-level of pristine borophene were tuned to open band-gaps and shift valence bands with the doping and adsorption of atoms, while maintaining the fold strata structure. The electronic properties of borophene were altered by the localization and hybridization of valence electron states, leading to blue-shift predictions in doped borophene along (110) direction and inducing sharp peaks in electron energy loss spectroscopy.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Le C. Nhan, Vo T. T. Vi, Dang X. Du, Nguyen Q. Cuong, Nguyen N. Hieu, Tran P. T. Linh
Summary: In this work, the structural, mechanical, and electronic properties of the Janus structures PbSnX2 based on group-IV monochalcogenides MX (M = Pb, Sn, X = S, Se, Te) were studied using density functional theory. The results showed that PbSnX2 is dynamically stable and can be synthesized experimentally as free-standing monolayers. The difference in the calculated work function on the two sides of these monolayers is due to the asymmetry structure. It was also found that these systems exhibit semiconductor properties and the band gaps can be modified by strain engineering. Notably, the band gap of Janus PbSnTe2 reduces to zero under 10% compressive strain. These findings contribute to the understanding of the physical properties of Janus monolayers and have important implications for material design, especially in nanoscale applications.
Article
Chemistry, Physical
Julia Liebert, Federico Castillo, Jean-Philippe Labbe, Christian Schilling
Summary: This paper introduces a reduced density matrix functional theory for calculating energies of selected eigenstates of interacting many-Fermion systems and presents detailed derivations of the theory. By generalizing the Ritz variational principle to ensemble states with fixed weights and combining it with a constrained search, a universal functional of the one-particle reduced density matrix is derived. An exact convex relaxation is also implemented to make this functional theory viable.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Inorganic & Nuclear
Ivana Ramirez-Wierzbicki, German E. Pieslinger, Bruno M. Aramburu-Troselj, Pedro O. Abate, Alejandro Cadranel
Summary: The photophysical properties of monodentate-imine ruthenium complexes do not usually meet the requirements for supramolecular solar energy conversion schemes. Two strategies are explored to extend the excited-state lifetime, which involve chemical modification of the distal N atom of pyrazine. The strategies achieve a 2 orders of magnitude extension of the excited-state lifetime, reaching compatibility with bimolecular or long-range photoinduced reactivity.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Nuno M. S. Almeida, Timothe R. L. Melin, Angela K. Wilson
Summary: High level multireference calculations were performed on LuF, including 132 states and discussing dissociation channels and excited states. Various methods were used to calculate dissociation energies at different theory levels, with the best prediction obtained using coupled-cluster methods and including a relativistic treatment of electrons.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Chemistry, Physical
Wei Xu, Ruihao Li, Chenhao Wang, Jiahe Zhong, Junyang Liu, Wenjing Hong
Summary: This review article explores the excitation mechanisms between molecules and plasmonic nanocavities, discusses the influence of nanostructures on excited-state properties, and presents potential applications and challenges in single-molecule optoelectronic devices.
Article
Chemistry, Physical
Richard Drew Marshburn, Daniel C. Ashley, Gregory M. Curtin, Nadia Sultana, Chang Liu, Nelson R. Vinueza, Elon A. Ison, Elena Jakubikova
Summary: Hybrid functionals with modest amounts of included Hartree-Fock exchange are most effective at matching experimentally determined lambda(max) in organic dyes, but the characterization of electronic excitations with charge-transfer character is highly sensitive to the chosen functional.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Przemyslaw Krawczyk, Przemysfaw Czelen, Beata Szefler, Piotr Cysewski
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2017)
Article
Biochemistry & Molecular Biology
Przemyslaw Krawczyk, Beata Jedrzejewska, Marek Pietrzak, Tomasz Janek
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
(2017)
Article
Chemistry, Organic
Przemyslaw Krawczyk, Beata Jedrzejewska, Piotr Cysewski, Tomasz Janek
ORGANIC & BIOMOLECULAR CHEMISTRY
(2017)
Article
Spectroscopy
Beata Jedrzejewska, Przemyslaw Krawczyk, Marek Jozefowicz
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2017)
Article
Chemistry, Organic
Przemyslaw Krawczyk, Przemyslaw Czelen, Piotr Cysewski
ORGANIC & BIOMOLECULAR CHEMISTRY
(2018)
Article
Chemistry, Physical
Przemyslaw Krawczyk, Przemyslaw Czelen, Tomasz Jelinski, Piotr Cysewski
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2018)
Article
Spectroscopy
Przemyslaw Krawczyk, Tomasz Wybranowski, Lukasz Kazmierski, Iga Holynska-Iwan, Magdalena Bratkowska, Piotr Cysewski, Beata Jedrzejewska
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2020)
Article
Chemistry, Applied
Adam Szukalski, Beata Jedrzejewska, Przemyslaw Krawczyk, Agnieszka Bajorek
Article
Chemistry, Physical
Przemyslaw Krawczyk, Magdalena Bratkowska, Tomasz Wybranowski, Iga Holynska-Iwan, Piotr Cysewski, Beata Jedrzejewska
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Biochemistry & Molecular Biology
Przemyslaw Krawczyk
JOURNAL OF MOLECULAR MODELING
(2020)
Article
Biochemistry & Molecular Biology
Beata Szefler, Przemyslaw Czelen, Przemyslaw Krawczyk
Summary: The study focused on evaluating the interaction between carboplatin and B-group vitamins, with vitamin B6 (pyridoxal phosphate) identified as the most reactive molecule towards carboplatin. Such interactions may potentially reduce the therapeutic capabilities of carboplatin in anticancer therapy.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Optics
Slawomir Kula, Przemyslaw Krawczyk, Michal Filapek, Anna M. Maron
Summary: This study presented the synthesis and physicochemical properties of three phenanthro[9,10-d]imidazole derivatives with N-donor substituents. The compounds exhibited high thermal stability, reversible oxidation processes, and high quantum yields in various solvents. The research also included detailed theoretical considerations on their properties.
JOURNAL OF LUMINESCENCE
(2021)
Article
Chemistry, Physical
Przemyslaw Krawczyk, Beata Jedrzejewska, Klaudia Seklecka, Joanna Cytarska, Krzysztof Z. Laczkowski
Summary: Carbazole derivatives are key structural components of biologically active substances, and the study synthesized three novel dyes with chlorine substituents at different positions. The research explored the impact of chlorine substituents on various properties and considered their potential use as fluorescent probes. Quantum-chemical calculations were used to complement experimental findings.
Article
Chemistry, Multidisciplinary
Przemyslaw Krawczyk
Article
Biochemistry & Molecular Biology
Przemyslaw Krawczyk
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2020)