Article
Chemistry, Multidisciplinary
Juan Li, Lili Liu, Xuan Tang, Xi Bai, Yukun Liu, Dongsheng Wang, Shanshan Tao, Ruoyang Liu, Donglin Jiang
Summary: Reversible three-dimensional coalescence and interlocked actions between the skeleton and pore in COFs can be achieved by controlling hydrogen-bonding networks, which have profound effects on π electronic structures and functions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Reggie L. Hudson, Perry A. Gerakines, Yukiko Y. Yarnall
Summary: This article re-investigates the infrared spectra of NH3 ices to provide data for quantitative measurements of solid NH3. The study finds significant omissions and difficulties in previous work, requiring corrections and adjustments. The article presents new experimental results and suggests future research directions and applications.
ASTROPHYSICAL JOURNAL
(2022)
Article
Engineering, Electrical & Electronic
Puli Nageshwer Rao, K. Chandra Sekhar, T. Ramesh, M. Chandra Shekhar Reddy, Kodumuri Veerabhadra Rao, Md. Shareefuddin, B. Appa Rao
Summary: This manuscript investigates the effect of the ratio of glass modifiers to former on the properties of silver borotellurite glass. Spectroscopic and dielectric analysis was performed on samples with the formula Ag2SO4-TeO2-0.6B2O3. The presence of crystalline phase was found in samples with a higher m/f ratio, while samples with a lower m/f ratio showed an amorphous phase. The addition of modifiers increased the density of the samples and caused changes in the optical band gap and Urbach energy. The investigation also suggested that increasing the m/f ratio of Ag+ could potentially improve the ionic conductivity of the material.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Spectroscopy
Maxim F. Gelin, Alexander P. Blokhin, Elena Ostrozhenkova, Alexander Apolonski, Kiran Sankar Maiti
Summary: Volatile organic compounds (VOCs) in human breath can provide information about internal chemistry and specific diseases. Infrared absorption spectroscopy is a promising technique, but the lack of digital spectral databases and masking effects can hinder reliable molecular identification of observed absorption features.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Engineering, Electrical & Electronic
N. Y. Abdou, Nabil El-Faramawy, W. M. Abd-Allah
Summary: The present article investigates the potential of copper-activated potassium magnesium borate glass as a radiation dosimeter. The glass samples were characterized and the results showed that the potassium magnesium borate doped with 0.07 wt% copper exhibited the highest thermoluminescent response.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Spectroscopy
Yan-Zhen Zheng, Yu Zhou, Geng Deng, Rui Guo, Da-Fu Chen
Summary: The study of mixtures helps to understand the structural properties of ionic liquids and molecular solvents, showing that within a certain concentration range, ionic liquids form stable ion cluster-CDCl3 complexes with chloroform, exhibiting low-strength hydrogen and halogen bonds.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Multidisciplinary
Lukas Graf, Martin Knupfer, Qingqing Wang, Mats Fahlman, Xianjie Liu
Summary: Two-dimensional, high-quality perylene single crystals were successfully grown using a space-confined strategy method. The films exhibited alpha form crystallization, which was confirmed through various techniques. The optical absorption measurements showed strong anisotropy and excellent agreement with literature data, while the field-effect transistor's anisotropic mobility data demonstrated high crystalline order. Momentum-dependent studies using electron energy-loss spectroscopy revealed negative dispersion of the first exciton along the crystal b direction, with an exciton bandwidth of 72 meV. The observed behavior is believed to be a result of charge-transfer exciton coupling between perylene dimers in the unit cell.
Article
Chemistry, Analytical
Paul M. Donaldson
Summary: This article explores a spectrophotometric method for determining the relative concentrations of infrared-active analytes with unknown concentration and unknown molar absorption coefficient. The method calculates concentration ratios using infrared absorption and two-dimensional infrared (2D-IR) signals. It provides a simple calculation framework and describes corrections for various factors that may affect the signals. The validity of the method is experimentally confirmed.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Analytical
Paul M. Donaldson
Summary: This study explores a spectroscopic method for determining relative concentrations of IR-active analytes with unknown concentration and absorption coefficient. The method is useful for characterizing complex/heterogeneous liquids or solids, studying transient species, and situations where obtaining concentration information is challenging. The concentration ratios of two species are obtained through ratiometric calculations using IR absorption and 2D-IR diagonal bleach signals.
ANALYTICAL CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
S. Vedavyas, K. Chandra Sekhar, Sheik Ahammed, G. Ramadevudu, M. Narasimha Chary, Md. Shareefuddin
Summary: The manuscript explores the role of cadmium oxide in radiation shielding materials, highlighting the importance of increased density in lead boro-tellurite glasses for radiation shielding properties. Spectral analysis reveals characteristics of copper-doped glasses, with lower Urbach energy values indicating higher glass orderliness.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Physical
Daniil A. Fedotov, Alexander C. Paul, Henrik Koch, Fabrizio Santoro, Sonia Coriani, Roberto Improta
Summary: The excited state absorption (ESA) properties of four DNA bases were studied using different quantum mechanical methods. The calculated spectra were consistent with experimental results, supporting the accuracy of the computational approach.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Chern Chuang, Jianshu Cao
Summary: The study investigates the anisotropic dispersion properties of 2D dipolar excitonic systems, revealing linear energy dispersion in the in-plane direction and dispersionless behavior in the perpendicular direction, with unique spectroscopic signatures predicted.
PHYSICAL REVIEW LETTERS
(2021)
Article
Spectroscopy
Sumalya Kaluva, Venkata Lakshmi Karri, Bhagwat Kharat, Mahadevappa Naganathappa
Summary: The present study investigates the analysis and characterization of linear and cyclic diazene oligomers in gas and water solvent states. Spectroscopic techniques such as geometrical parameters, infrared spectra, electronic absorption spectra, and natural transition orbitals (NTOs) are used to study these oligomers. Many-body analysis techniques are implemented to examine the interactions among the diazene oligomers using B3LYP exchange and correlation functional and 6-311++G (d,p) basis set. Significant changes in vibrational modes are observed when transitioning from gas phase to water solvent phase. The electronic absorption spectra, wavelength of electronic transitions, oscillator strength, and HOMO to LUMO gap are calculated using time-dependent density functional theory (TD-DFT).
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
P. Cacciani, P. Cermak, O. Votava, J. Vander Auwera, A. Campargue
Summary: This study revisits the ammonia spectrum using high-resolution Fourier transform spectra, providing improved frequency sampling and traceability of measurement conditions. A recommended line list of 5620 transitions is provided for the considered wave number range.
Article
Materials Science, Multidisciplinary
Leisa Brand, Virgilio Anjos, Maria Jose Valenzuela Bell
Summary: This study investigated tellurite glasses. Five different glass compositions were examined, which included different modifiers such as Li2CO3, Na2CO3, K2CO3, PbO, and Bi2O3. The effects of these modifiers on various properties of the glasses, including density, molar volume, molar refractivity, polarizability, and metallization, were determined. Raman measurements showed structural changes in the glasses due to the presence of different modifiers, such as Te-O-Te bonds and trigonal TeO4 and TeO3 functional groups. The study also discussed the impact of these modifiers on the optical energy gap and refractive index.
Article
Chemistry, Physical
T. Kunsel, A. Loehner, J. J. Mayo, J. Koehler, T. L. C. Jansen, J. Knoester
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Andy S. Sardjan, Floris P. Westerman, Jennifer P. Ogilvie, Thomas L. C. Jansen
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
Hoang Long Nguyen, Thanh Nhut Do, Parveen Akhtar, Thomas L. C. Jansen, Jasper Knoester, Wenda Wang, Jian-Ren Shen, Petar H. Lambrev, Howe-Siang Tan
Summary: The marine green macroalga Bryopsis corticulans has unique light-harvesting complexes compared to those in plants, as revealed by fitting analysis of its LHCII. The fitting method's robustness in matching experimental data demonstrates its effectiveness in systems lacking precise pigment assignment and spatial information.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Youssef El Khoury, Guillaume Le Breton, Ana. V. Cunha, Thomas L. C. Jansen, Luuk J. G. W. van Wilderen, Jens Bredenbeck
Summary: This article reveals that assigning features in amide I difference signals to distinct secondary structure elements may not be justified in many cases, as evidenced by the study on the protein cytochrome c. Each secondary structure unit shows broad overlapping contributions in the amide I range, potentially leading to intensity-compensating and even sign-changing contributions during difference absorption experiments.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Atreya Majumdar, Thomas L. C. Jansen
Summary: The study proposes a new molecular system for unidirectional rotation caused by electric coupling of chromophores, avoiding the slow thermally activated step and potentially leading to faster operational speeds. Quantum-classical calculations were employed to study the dynamics of this system, estimating the potential for completing a full rotation on a subnanosecond time scale.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Correction
Chemistry, Multidisciplinary
Carlos R. Baiz, Bartosz Blasiak, Jens Bredenbeck, Minhaeng Cho, Jun-Ho Choi, Steven A. Corcelli, Arend G. Dijkstra, Chi-Jui Feng, Sean Garrett-Roe, Nien-Hui Ge, Magnus W. D. Hanson-Heine, Jonathan D. Hirst, Thomas L. C. Jansen, Kijeong Kwac, Kevin J. Kubarych, Casey H. Londergan, Hiroaki Maekawa, Mike Reppert, Shinji Saito, Santanu Roy, James L. Skinner, Gerhard Stock, John E. Straub, Megan C. Thielges, Keisuke Tominaga, Andrei Tokmakoff, Hajime Torii, Lu Wang, Lauren J. Webb, Martin T. Zanni
Article
Chemistry, Physical
Thomas L. C. Jansen
Summary: This paper reviews the computational spectroscopy methods that have been developed and applied for infrared and visible spectroscopies in the condensed phase over the past decade, discussing the questions that these methods have allowed answering and current/future challenges and solutions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
T. Kunsel, T. L. C. Jansen, J. Knoester
Summary: Exciton diffusion in linear aggregates is analyzed systematically, revealing three scaling regimes associated with fully delocalized, weakly localized, and strongly localized exciton states. The scaling powers match well with analytically estimated ones, with numerical results confirming the quantum Goldilocks principle in the weakly localized regime.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
T. Kunsel, L. M. Guenther, J. Koehler, T. L. C. Jansen, J. Knoester
Summary: The study explores the use of single-object spectroscopy to probe size variations of bacteriochlorophyll aggregates in chlorosomes. By combining linear polarization resolved spectroscopy and circular dichroism spectroscopy, it is possible to access and probe the typical size of tubular aggregates within chlorosomes, revealing potential differences between individual chlorosomes.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Vishesh Saxena, Ruben Steendam, Thomas L. C. Jansen
Summary: In this study, we simulated the vibrational spectra of three proposed fibril structures of the human islet amyloid polypeptide and analyzed the isotope-labeled spectra. The results showed that the cryo-electron microscopy structure had the best match with experimental data. Additionally, the study found that failures in predicting spectral peak shifts may occur when the isotope-labeled spectra are broad compared to the coupling or exhibited structure. These findings are important for the search of potential toxic fibril formation intermediates.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
M. Manrho, T. L. C. Jansen, J. Knoester
Summary: This paper investigates the effect of charge transfer (CT) states on the absorption spectrum of linear molecular aggregates using a scattering matrix technique. The research finds that the absorption spectrum exhibits a characteristic two-peak shape in both weak and strong coupling regimes, and suggests that the skewness of the high-frequency peak can be used to identify the strength of exciton-CT state coupling.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kim E. van Adrichem, Thomas L. C. Jansen
Summary: This paper presents a new analysis program called AIM, which allows extracting the vibrational amide-I Hamiltonian for protein infrared spectroscopy modeling using molecular dynamics trajectories. The program enables the calculation of infrared absorption spectra, vibrational circular dichroism, and two-dimensional infrared spectra, facilitating the study of protein structure and dynamics. AIM is freely available on GitHub and includes a user-friendly demonstration.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Thanh Nhut Do, Hoang Long Nguyen, Parveen Akhtar, Kai Zhong, Thomas L. C. Jansen, Jasper Knoester, Stefano Caffarri, Petar H. Lambrev, Howe-Siang Tan
Summary: The study investigates the ultrafast excitation energy transfer processes in the LHCII(M)-CP29-CP24 complex of photosystem II, showing faster energy equilibrations and shorter bottleneck state lifetimes compared to LHCII. Structural changes in LHCII(M) in the bigger assembly are attributed to the accelerated dynamics observed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Kai Zhong, Hoang Long Nguyen, Thanh Nhut Do, Howe-Siang Tan, Jasper Knoester, Thomas L. C. Jansen
Summary: This paper presents a new time-domain method for calculating energy transfer in photosynthetic antenna complexes based on the combination of multichromophoric Forster resonance energy transfer theory and the Numerical Integration of the Schrodinger Equation method. The method accurately describes the energy transfer rate for biologically relevant multichromophoric systems similar to the LH2 complex. This method has computational tractability and may have potential applications in calculating transfer in artificial systems. Overall, it receives a score of 8 out of 10.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Vesna Eric, Xinmeng Li, Lolita Dsouza, Sean K. Frehan, Annemarie Huijser, Alfred R. . Holzwarth, Francesco Buda, G. J. Agur Sevink, Huub J. M. de Groot, Thomas L. C. Jansen
Summary: In this study, the microscopic sources of disorder causing spectral width in chlorosomes are identified. It is found that hydrogen bonding motifs are essential for an accurate description of the spectral line shape and that exciton delocalization is consistent with the two-dimensional electronic spectra.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
