Article
Chemistry, Applied
Arnis Zagata, Kaspars Traskovskis, Sergey Belyakov, Igors Mihailovs, Arturs Bundulis, Martins Rutkis
Summary: A series of centrosymmetric chromophores with D-pi-A-pi-D molecular architecture were synthesized and characterized for their third-order nonlinear optical properties. By modifying the central electron acceptor fragments, the two-photon absorption cross-section was significantly increased, leading to successful optical limiting.
Article
Chemistry, Physical
Asim Kumar Das, K. Sunanda, B. N. Rajasekhar
Summary: The absorption spectra of pentane structural isomers (n-pentane and isopentane) in the vacuum ultraviolet and infrared regions were studied, utilizing synchrotron light source and quantum chemical calculations to investigate absorption peaks and photodissociation mechanisms.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Crystallography
Jin Sun, Zongling Ding, Yuanqin Yu, Chuanmei Xie
Summary: The optical properties of hybrid systems composed of silver nanoparticles and azobenzene molecules were studied using a combination of RT-TDDFT and FDTD techniques. The study found that the plasmon resonance of silver nanoparticles can greatly enhance the light absorption of the molecules. Additionally, the resonance peak position and the absorption enhancement ratio also influence the shape of the absorption spectra.
Article
Chemistry, Physical
Sara Suzuki, Kosuke Imamura, Kaori Fujii, Yoshifumi Kimura, Yoshihiro Matano, Masahiro Higashi, Hirofumi Sato
Summary: The highly fluorescent 2-phenylbenzo[b]phospholium salt recently reported exhibits interesting photochemical properties. While the absorption and fluorescence spectra are mainly influenced by the counter anion and solvent, the fluorescence decay is clearly affected by the counter anion. Through quantum chemical computation and the hybrid method 3D-RISM-SCF, the detailed mechanism of the photoprocess is elucidated by exploring plausible structures of ion pairs in methanol and dichloromethane solutions and identifying the charge transfer state.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Spectroscopy
Sha Ding, Aixiang Xu, Aokui Sun, Yong Xia, Yuejun Liu
Summary: The study investigated the effects of substituents on N-(8-quinolyl) salicylaldimine (QS) through theoretical calculations, revealing that the introduction of substituents leads to a bathochromic-shift in absorption and fluorescence spectra, and is more beneficial for the ESIPT process.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemical Research Methods
Hongyu Cao, Ruisi Huang, Ting Huang, Qian Tang, Lihao Wang, Xuefang Zheng
Summary: This study investigates the molecular structures and photophysical and chemical properties of Corrole, oxacorrole, and dioxacorrole compounds using density functional theory and time-dependent density functional theory. The results show that the presence of oxygen atoms can enhance the molecular aromaticity and absorption characteristics, and reduce energy level degeneracy, indicating their potential applications as photoelectric materials.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Multidisciplinary
Stefano Scoditti, Simone Bruno, Emilia Sicilia, Gloria Mazzone
Summary: This study computationally investigates the mechanism of dihydrosanguinarine (DHSAN) photoactivation and its conversion into the active drug sanguinarine (SAN). It finds that DHSAN can easily be converted into the active SAN under visible and NIR irradiation through two-photon excitation, making it a potential photosensitizer for photodynamic therapy.
APPLIED SCIENCES-BASEL
(2022)
Article
Spectroscopy
Manjeet Kumar, Mursaleem Ansari, Azaj Ansari
Summary: This study explores the characteristics of dye sensitized solar cells using transition metals as photosensitizers in terms of electronic structures, energetics, and photo-physical properties. The results show that cobalt-based species are more stable, while manganese-based species are more reactive. Coordination also affects the stability of the species.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
David E. Woon
Summary: Time-dependent density functional theory (TDDFT) can be used to predict electronic excitation spectra of ices, but careful selection of DFT functional, basis sets, and excited states is necessary. This study benchmarked 48 functionals with various basis sets to predict electronic spectra. The MPW1K and ?B97 functionals, combined with aug-cc-pVDZ basis sets, were found to be good choices for modeling electronic excitations. Cluster calculations were performed to predict UV spectra of amorphous ices and showed qualitative agreement with experimental data.
Article
Chemistry, Physical
Yong Xia, Dan Xie, Aixiang Xu, Sha Ding, Changrong Liu
Summary: The absorption and fluorescence properties of CC and CTC were studied using TDDFT, with the most appropriate method being B3LYP/6-311G(d). In solvents, the absorption wavelengths of CC and CTC experienced a bathochromic shift to some extent compared to the gas phase, with electronic transitions mainly occurring in the whole molecules. Strong absorptions of CC and CTC were attributed to a S0 -* S1 transition with a ?-?* transition characteristic, confirmed by NTO analysis, while fluorescence emission was related to a S1 -* S0 transition following Kasha's rule.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Spectroscopy
P. Yuvashri, T. Karthick, J. Roshni, Shobha R. Prabhu
Summary: In this study, the optical limiting response of a highly π-conjugated push-pull chalcone derivative (3DPNP) was investigated. The structure-property relationship of 3DPNP was explored through spectroscopic investigation and quantum chemical computations. The non-linear optical (NLO) response of 3DPNP was analyzed quantitatively and qualitatively, and its suitability for optical limiting applications in the continuous wave (CW) laser regime was confirmed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Florian Brette, Dani Kourati, Michael Paris, Lola Loupias, Stephane Celerier, Thierry Cabioc'h, Michael Deschamps, Florent Boucher, Vincent Mauchamp
Summary: The functionalization of MXenes, a class of 2D materials, can significantly modify their physicochemical properties. Through experiments and theoretical calculations, we found that the carbon NMR signal in MXenes is highly sensitive to functionalization, even though carbon atoms are not directly bonded to the surface groups. We developed a theoretical model to quantitatively relate the 13C NMR shift to different surface compositions and the number of surface chemistry variants induced by different etching agents.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Cui-Cui Yang, Xiao Su, Qi-Zheng Zheng, Jiu Chen, Wei Quan Tian, Wei-Qi Li, Ling Yang
Summary: This study proposes a D-π-A molecule design protocol based on molecular orbital theory, which achieves the optimal combination of D, π, and A for strong second order nonlinear optical response. By simulating two-dimensional second order spectra, useful information is provided for the application of these D-π-A push-pull molecules in nonlinear optics, offering new insights for the development of future molecular nonlinear optical materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Optics
Asim Kumar Das, K. Sunanda, B. N. Rajasekhar
Summary: A detailed spectroscopic study has been conducted on ethyl methyl carbonate, a green solvent. Vacuum ultraviolet and infrared spectra were recorded to analyze the electronic absorption and vibrational modes of the molecule, with quantum chemical calculations providing additional insights into its properties.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Multidisciplinary Sciences
M. Ya Rudysh, N. Y. Ftomyn, P. A. Shchepanskyi, G. L. Myronchuk, A. Popov, N. Lemee, V. Y. Stadnyk, M. G. Brik, M. Piasecki
Summary: A comprehensive theoretical study has been conducted on the structure, electronic, optical, and elastic properties of the ternary semiconductor silver thiogallate crystal AgGaS2. The study establishes a structure-properties relationship and efficiently resolves discrepancies between experimental and calculated data. Additionally, the study calculates the linear electro-optic properties, electrogyration coefficients, and second-order nonlinear optical coefficients of AgGaS2 crystals.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Physical
Luigi Cigarini, Davide Vanossi, Federica Bondioli, Claudio Fontanesi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2015)
Article
Chemistry, Analytical
F. Tassinari, D. Vanossi, A. Mucci, F. Parenti, C. Fontanesi
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2013)
Article
Chemistry, Medicinal
Giuseppe Cannazza, Addolorata Stefania Cazzato, Chiara Marraccini, Giorgia Pavesi, Silvia Pirondi, Remo Guerrini, Michela Pela, Chiara Frassineti, Stefania Ferrari, Gaetano Marverti, Glauco Ponterini, Maria Paola Costi
JOURNAL OF MEDICINAL CHEMISTRY
(2014)
Article
Chemistry, Medicinal
Michela Pela, Puneet Saxena, Rosaria Luciani, Matteo Santucci, Stefania Ferrari, Gaetano Marverti, Chiara Marraccini, Andrea Martello, Silvia Pirondi, Filippo Genovese, Severo Salvadori, Domenico D'Arca, Glauco Ponterini, Maria Paola Costi, Remo Guerrini
JOURNAL OF MEDICINAL CHEMISTRY
(2014)
Article
Biochemical Research Methods
Filippo Genovese, Alessandra Gualandi, Laura Taddia, Gaetano Marverti, Silvia Pirondi, Chiara Marraccini, Paul Perco, Michela Pela, Remo Guerrini, Maria Rosaria Amoroso, Franca Esposito, Andrea Martello, Glauco Ponterini, Domenico D'Arca, Maria Paola Costi
JOURNAL OF PROTEOME RESEARCH
(2014)
Article
Chemistry, Physical
Fabio Momicchioli, Glauco Ponterini, Davide Vanossi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Juliette Moreau, Franois Lux, Mickael Four, Joanna Olesiak-Banska, Katarzyna Matczyszyn, Pascal Perriat, Celine Frochot, Philippe Arnoux, Olivier Tillement, Marek Samoc, Glauco Ponterini, Stephane Roux, Gilles Lemercier
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2014)
Article
Biochemistry & Molecular Biology
Salvatore Pacifico, Matteo Santucci, Rosaria Luciani, Puneet Saxena, Pasquale Linciano, Glauco Ponterini, Angela Lauriola, Domenico D'Arca, Gaetano Marverti, Remo Guerrini, Maria Paola Costi
Article
Biochemistry & Molecular Biology
Gaetano Marverti, Gaia Gozzi, Angela Lauriola, Glauco Ponterini, Silvia Belluti, Carol Imbriano, Maria Paola Costi, Domenico D'Arca
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2019)
Article
Biochemistry & Molecular Biology
Gaetano Marverti, Gaia Gozzi, Eleonora Maretti, Angela Lauriola, Leda Severi, Francesca Sacchetti, Lorena Losi, Salvatore Pacifico, Stefania Ferrari, Glauco Ponterini, Eliana Leo, Maria Paola Costi, Domenico D'Arca
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2020)
Article
Biochemistry & Molecular Biology
Simone Vitiello, Monica Caselli, Giorgia Pavesi, Matteo Santucci, Stefania Ferrari, Maria Paola Costi, Glauco Ponterini
Summary: Protein intrinsic fluorescence, including spectra, time decays, and anisotropies, can be used to monitor the interchange of different functional forms in real time. By utilizing these features, researchers have sketched the fluorometric profiles of two functional forms of human thymidylate synthase, offering a new inhibition mechanism to avoid the onset of drug resistance in anticancer therapy.
Article
Oncology
Cecilia Pozzi, Matteo Santucci, Gaetano Marverti, Domenico D'Arca, Lorenzo Tagliazucchi, Stefania Ferrari, Gaia Gozzi, Lorena Losi, Giusy Tassone, Stefano Mangani, Glauco Ponterini, Maria Paola Costi
Summary: This study suggests that X-ray crystallography can provide structural indicators for designing drug combinations targeting enzymes, accelerating their preclinical research and therapeutic application.
Article
Biochemistry & Molecular Biology
Davide Vanossi, Monica Caselli, Giorgia Pavesi, Chiara Borsari, Pasquale Linciano, Maria Paola Costi, Glauco Ponterini
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2019)
Meeting Abstract
Medicine, Research & Experimental
F. Genovese, A. Gualandi, L. Taddia, G. Ponterini, G. Marverti, S. Pirondi, R. Guerrini, M. Pela, G. Pavesi, C. Trapella, M. P. Costi
INTERNATIONAL JOURNAL OF MOLECULAR MEDICINE
(2013)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)