Article
Multidisciplinary Sciences
Feihong Chu, Xianlin Qu, Yongcai He, Wenling Li, Xiaoqing Chen, Zilong Zheng, Miao Yang, Xiaoning Ru, Fuguo Peng, Minghao Qu, Kun Zheng, Xixiang Xu, Hui Yan, Yongzhe Zhang
Summary: The authors design a hybrid interface by tuning the pyramid apex-angle to improve the interfacial morphology of c-Si/a-Si:H in silicon solar cells. This hybrid interface prevents both c-Si epitaxial growth and nanotwin formation, leading to improved interfacial morphology. This method can be widely applied to all silicon-based solar cells without any additional industrial preparation processes.
NATURE COMMUNICATIONS
(2023)
Article
Energy & Fuels
Vallisree Sivathanu, R. Thangavel, Trupti Ranjan Lenka
Summary: The study analyzes a dual-junction CZTS-Si tandem solar cell structure and identifies current mismatch and photon losses as the main factors limiting efficiency. Through optimization of material parameters and structure design, the predicted efficiency of the tandem structure can be significantly improved to over 20%.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Alejandro Lopez-Bezanilla
Summary: Design principles are used to create dynamically stable transition metal, lanthanide, and actinide-based low-dimensional borides, predicting complex covalent heterostructures hosting Dirac states. Layered borides can be stacked in a layer-by-layer fashion to explore new physical properties and materials, with multiple Dirac states, highly dispersive electronic bands, and decoupled acoustic-optical phonon branches being studied.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Multidisciplinary Sciences
Jeeno Jose, Alon Zamir, Tamar Stein
Summary: The study uses quantum chemistry and ab initio molecular dynamics to model ionization processes of clusters containing cyanoacetylene and acetylene molecules, demonstrating that ionization of clusters leads to molecular formation. The research reveals the rich chemistry observed during ionization processes, providing insights for astronomers in search of aromatic molecules in the interstellar medium.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Zhao-Qin Chu, Ru-Yu Zhu, Jing Su
Summary: The coordination structures and absorption energies of Cm(III) surface complexes at the gibbsite-water interface were studied using first-principles calculations and ab initio molecular dynamics simulations. The most stable Cm3+ sorption species were predicted to be a tridentate surface complex in weakly acidic/neutral solution and a bidentate one in alkaline solution. Luminescence spectra of the Cm3+ aqua ion and the two surface complexes were also predicted, showing good agreement with experimental observations. This comprehensive computational study provides important theoretical support for the geological disposal of actinide waste.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Summary: Density functional theory calculations were used to investigate the electronic structure and hydrogen storage performance of aluminum-doped g-CN material. The results showed that the doped aluminum atoms form chemical bonds and transfer partial charge with pyridinic nitrogen atoms, enabling polarization of H2 molecules and their adsorption. Each supercell can accommodate up to 24 H2 molecules, with a hydrogen storage capacity of 6.15 wt%. The study demonstrates the potential of aluminum-doped g-CN material for efficient hydrogen storage.
Article
Chemistry, Physical
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sebastien Filhol, Tobias Binninger
Summary: Computational studies of electrochemical interfaces based on density-functional theory are vital for energy conversion and storage research. The homogeneous background method simplifies charge calculations in DFT simulations, with an advanced version now eliminating the need for certain specifications, allowing for versatile applications. Results show excellent agreement between the advanced HBM and the Poisson-Boltzmann model for charged interfaces in high-dielectric-constant solvents.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Jeremy P. Coe, Andres Moreno Carrascosa, Mats Simmermacher, Adam Kirrander, Martin J. Paterson
Summary: We propose an efficient approach to calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions, demonstrated with Monte Carlo configuration interaction (MCCI) as a specific example. The computation of 2-RDMs is accelerated by incorporating ideas from fast implementations of full configuration interaction (FCI) and recent advances in implementing the Slater-Condon rules using hardware bitwise operations. This method allows for a comparison between MCCI and truncated CI 2-RDMs with FCI values for various molecules, including stretched bonds and excited states. The accuracy in energies, wavefunctions, and 2-RDMs exhibits similar behavior. We find that MCCI can achieve sufficient accuracy of 2-RDMs using significantly fewer configurations than truncated CI, especially for systems with strong multireference character.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Ananda Ramires das Neves Stigger, Vinicius Fonseca Hernandes, Mateus Meneghetti Ferrer, Mario Lucio Moreira
Summary: In this study, the correlation between the optical and electrical properties of calcium molybdate (CMO) in solar cell photoanodes was explored. Six samples of CMO were prepared with different pH values and temperatures. It was found that there is a strict correlation between pH, temperature, processing time, and the photovoltaic response of CMO. The sample synthesized with pH 10 at 100°C showed the most suitable diode-like properties for down-converter materials in solar energy applications.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Engineering, Environmental
Sohag Biswas, Sharma S. R. K. C. Yamijala, Bryan M. Wong
Summary: Per- and polyfluoroalkyl substances (PFASs) are synthetic contaminants found in drinking water and consumer products. In this study, we use ab initio molecular dynamics simulations to investigate the degradation of PFASs using hydrated electrons. The results show that the mechanism of PFAS degradation with hydrated electrons is different from that with excess electrons/charges, which has been commonly used in previous computational studies. The activation barriers for PFAS degradation are relatively low, but diffusion-limited.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Environmental
Sohag Biswas, Bryan M. Wong
Summary: In this study, the degradation dynamics of PFOA on γ-Al2O3 surfaces were investigated using ab initio molecular dynamics simulations. The results showed that introducing an oxygen vacancy on the (100) surface facilitated the defluorination of PFOA, while on the (110) surface, PFOA interacted strongly with Al(III) centers, leading to the breaking of multiple bonds. The formation of strong Al-F bonds at the end of the degradation process prevented further dissociation of fluorine.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Arnab Kabiraj, Santanu Mahapatra
Summary: In this study, a computational framework based on first-principles and machine learning is developed to evaluate and discover potential electrode materials for compact lithium-ion batteries and supercapacitors. Through computational assessment and experimental validation, various important materials for both devices are identified, providing a theoretical and experimental basis for next-generation energy storage systems.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Review
Spectroscopy
P. B. Armentrout
Summary: This review focuses on fragmentation studies of cationized amino acids and small peptides using guided ion beam tandem mass spectrometry (GIBMS). The results show that cationization generally leads to the dissociation of the intact biomolecule, with some exceptions. Proton cationization also leads to numerous dissociation channels. The importance of the deamidation of asparagine residues is explored through comparative studies of dipeptides. The thermochemistry of GIBMS is shown to correlate well with kinetic results from solution phase studies.
MASS SPECTROMETRY REVIEWS
(2023)
Article
Chemistry, Organic
Junhong Li, Lisha Yuan, Qinrong Yang, Ningjin Zhang, Tao Sun, Xiaoping Bao
Summary: A novel cryptand-like anion receptor 1 was synthesized and shown to preferentially bind AcO-. Crystal structures demonstrated the interaction between the acetate ion and the cryptand through multiple hydrogen bonds.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Junhong Li, Lisha Yuan, Qinrong Yang, Ningjin Zhang, Tao Sun, Xiaoping Bao
Summary: A novel cryptand-like anion receptor 1 was synthesized in reasonable yield by a one-step condensation reaction. This receptor showed a preference for binding AcO- over other monovalent anions in CH3CN, forming a stable 1:1 binding complex.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Pedro Rubio, Ainhoa Salazar, Gonzalo Duran-Sampedro, Gema de la Torre
Summary: In this study, a triangular Pt(II)-assembled metallo-supramolecular complex was synthesized, and its photophysical properties and aggregation behavior were investigated. The complex was constructed through the coordination-driven assembly of a BODIPY functionalized with two pyridines at the 2,6 positions and an (R, R)-phenylalanine dipeptide moiety in the meso position. The hydrophilic group provided water-solubility and self-assembly capabilities to the metallacycle, leading to the formation of robust nanoparticles with an average size of 50 nm in aqueous solutions.
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
(2023)
Article
Chemistry, Multidisciplinary
Ganesh Ghimire, Rajesh Kumar Ulaganathan, Agnes Tempez, Oleksii Ilchenko, Raymond R. Unocic, Julian Heske, Denys I. Miakota, Cheng Xiang, Marc Chaigneau, Tim Booth, Peter Boggild, Kristian S. Thygesen, David B. Geohegan, Stela Canulescu
Summary: MoS2 nanoribbons and triangular crystals can be grown by reacting MoOx films with NaF in a sulfur-rich environment. The nanoribbons show single-layer edges and exhibit second harmonic generation, while the multilayer structure does not. Raman spectra of the nanoribbons show distinct contributions from the single-layer edges and multilayer core. An ultrasensitive photodetector made of a single MoS2 nanoribbon with high responsivity is also reported. These findings have implications for the design of efficient optoelectronic devices using MoS2 semiconductors.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Medicinal
Gonzalo Duran-Sampedro, Evelyn Y. Xue, Marta Moreno-Simoni, Celia Paramio, Tomas Torres, Dennis K. P. Ng, Gema de la Torre
Summary: Pt(II)-BODIPY complexes combine the chemotherapeutic activity of Pt(II) with the photocytotoxicity of BODIPYs. Additional conjugation with targeting ligands can boost the uptake by cancer cells that overexpress the corresponding receptors. Both Pt(II) triangles, 1 and 2, built with pyridyl BODIPYs functionalized with glucose or triethylene glycol methyl ether, showed higher singlet oxygen quantum yields and cellular uptake compared to non-functionalized BODIPYs.
JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Physical
F. Nilsson, M. Kuisma, S. Pakdel, K. S. Thygesen
Summary: We explore a new platform for realizing excitonic insulators by studying van der Waals bilayers made of two-dimensional Janus materials. Unlike previous studies, our research shows that these Janus bilayers are intrinsic excitonic insulators. Through ab initio calculations, we obtain the quasiparticle band structures, screened Coulomb interaction, and interlayer exciton binding energies of the bilayers. Using these calculations, we construct a BCS-like Hamiltonian of the exciton condensate and solve the mean-field gap equation to identify 16 vdW Janus bilayers with insulating ground states and superfluid properties. Our findings reveal a new class of advanced materials that may exhibit novel excitonic phases at low temperatures, highlighting the delicate competition between interlayer hybridization, spin-orbit coupling, and dielectric screening that governs their properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Z. Schumacher, S. A. Sato, S. Neb, A. Niedermayr, L. Gallmann, A. Rubio, U. Keller
Summary: The coupling of light to electrical charge carriers in semiconductors is crucial for various technological applications. Attosecond transient absorption spectroscopy allows the measurement of the dynamic reactions between excited electrons and the vacancies they leave. By probing compound semiconductors, such as MoSe2, through different atomic species, contrasting behaviors of independent charge carriers and collective motion of carriers can be observed. This contrasting behavior is attributed to the strong localization of electrons around specific atoms, which modifies the local fields and influences the carriers' behavior. Understanding both independent particle and collective responses is essential for a comprehensive understanding of these materials.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Fabijan Pavosevic, Robert L. Smith, Angel Rubio
Summary: This study demonstrates the catalytic and selectivity control of an optical cavity for Diels-Alder cycloaddition reactions using the QED-CC method. By changing the molecular orientation with respect to the cavity mode polarization, the reactions can be inhibited or selectively enhanced to produce specific endo/exo products. This work highlights the potential of utilizing quantum vacuum fluctuations of an optical cavity to modulate reaction rates and achieve stereoselectivity.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Jun Cui, Emil Vinas Bostroem, Mykhaylo Ozerov, Fangliang Wu, Qianni Jiang, Jiun-Haw Chu, Changcun Li, Fucai Liu, Xiaodong Xu, Angel Rubio, Qi Zhang
Summary: The research team observed magnon-induced chiral phonons and chirality selective magnon-phonon hybridization in the antiferromagnet FePSe3, which provides new insights for the development of angular momentum-based hybrid phononic and magnonic devices.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Ainhoa Salazar, Marta Moreno-Simoni, Sunit Kumar, Jorge Labella, Tomas Torres, Gema de la Torre
Summary: This study introduces a supramolecular cage that acts as a catalytic molecular reactor for transformations over fullerenes in aqueous medium. The cage, based on metallo-organic Pd(II)-subphthalocyanine, facilitates Diels-Alder reactions between C60 and anthracene with high regioselectivity. Catalytic turnover is achieved by the lower stability of the host:guest complex with the resulting C60 cycloadduct, allowing for better conversions in the hydrophobic environment provided by the cage.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Multidisciplinary
Angana Mondal, Ofer Neufeld, Zhong Yin, Zahra Nourbakhsh, Vit Svoboda, Angel Rubio, Nicolas Tancogne-Dejean, Hans Jakob Worner
Summary: The study demonstrates that high-harmonic spectroscopy can be applied to liquid samples and that the cut-off energy is a characteristic property of the liquid. This technique can also determine the effective mean free paths of electrons in liquids.
Article
Astronomy & Astrophysics
M. K. Volkov, A. A. Pivovarov, K. Nurlan
Summary: In this study, the branching fractions of the decays & tau;- & RARR; K-& pi;+& pi;- & nu;& tau;, & tau;- & RARR; K-& pi;0 & pi;0 & nu;& tau;, and & tau;- & RARR; over bar K0 & pi;- & pi;0 & nu;& tau; are calculated using the U(3) x U(3) Nambu-Jona-Lasinio-type chiral model. Four intermediate channels are considered, including the contact channel and channels with intermediate axial-vector, vector, and pseudoscalar mesons. The obtained results, which take into account additional resonance states, are in good agreement with experimental data.
Article
Chemistry, Multidisciplinary
Moritz Fischer, Ali Sajid, Jake Iles-Smith, Alexander Hoetger, Denys I. Miakota, Mark K. Svendsen, Christoph Kastl, Stela Canulescu, Sanshui Xiao, Martijn Wubs, Kristian S. Thygesen, Alexander W. Holleitner, Nicolas Stenger
Summary: By combining theory and experiments, we have identified three carbon-based defects as the microscopic origin of luminescent centers in hBN. We have also developed a method to calculate photoluminescence excitation (PLE) maps, which accurately describe the vibronic structure of the optical transition and the phonon-assisted excitation mechanism.
Article
Materials Science, Multidisciplinary
M. Volkov, S. A. Sato, A. Niedermayr, A. Rubio, L. Gallmann, U. Keller
Summary: The electric field of an intense laser pulse can modify the electronic properties of materials, allowing for the measurement of the electronic structure on an attosecond timescale. By studying the quasistatic electromodulation spectroscopy based on the Franz-Keldysh effect, it is found that the nonadiabatic limit is determined by resonant transitions between Floquet-Bloch states. Experimental investigation of laser-field-driven fused silica demonstrates the measurement of effective mass, ponderomotive and binding energies of the electron-hole pair on a few-femtosecond timescale.
Article
Chemistry, Physical
Max Rossmannek, Fabijan Pavosevic, Angel Rubio, Ivano Tavernelli
Summary: Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the hardware limitations of the available noisy near-term quantum devices, their application is currently limited only to small chemical systems. One way for extending the range of applicability can be achieved within the quantum embedding approach, such as the projection-based embedding method, which combines the variational quantum eigensolver (VQE) algorithm with density functional theory (DFT). The developed VQE-in-DFT method has been efficiently implemented on a real quantum device and shown potential for simulating systems with a strongly correlated fragment on a quantum computer.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Nicolas Tancogne-Dejean, Angel Rubio, Carsten A. Ullrich
Summary: We propose a semilocal exchange-correlation energy functional for noncollinear spin density functional theory, based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly derived for noncollinear magnetism, is U(1) and SU(2) gauge invariant, and produces nonvanishing exchange-correlation torques. Testing the functional on frustrated antiferromagnetic chromium clusters, the exchange part shows favorable performance compared to the more expensive Slater and optimized effective potentials, revealing a delicate interplay between exchange and correlation torques.
Article
Chemistry, Physical
Simone Manti, Mark Kamper Svendsen, Nikolaj R. R. Knosgaard, Peder M. M. Lyngby, Kristian S. S. Thygesen
Summary: We demonstrate that the zero-temperature dynamical stability (DS) of a periodic crystal can be accurately predicted by analyzing the phonon frequencies at the Brillouin zone center and boundary. This validation of the DS test used by the Computational 2D Materials Database (C2DB) provides evidence for its reliability.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Alexander M. Prophet, Kritanjan Polley, Gary J. Van Berkel, David T. Limmer, Kevin R. Wilson
Summary: The oxidation kinetics of iodide by ozone at the air-water interface is studied in single microdroplets. Molecular simulations and kinetic modeling are used to understand the underlying multiphase mechanism.
Article
Chemistry, Multidisciplinary
Rong Zhang, Jiajing Lan, Fei Wang, Shumei Chen, Jian Zhang
Summary: By utilizing 1,1'-ferrocene dicarboxylic acid as a chelating and surface protection ligand, we have synthesized multi-nuclear indium oxide clusters with varying nuclear sizes, including heptanuclear and thirteen-nuclear clusters. These clusters possess labile coordination sites, allowing for structural modification and self-assembly, resulting in the formation of various cluster structures.
Article
Chemistry, Multidisciplinary
Hui Wang, Hui Liu, Mingsen Wang, Jiaheng Hou, Yongjun Li, Yuancheng Wang, Yingjie Zhao
Summary: Two supramolecular complexes were prepared using CBs and M1, and their single-crystal structures were analyzed by SCXRD. The unexpected 1:2 self-assembly structure between M1 and CB[8] was discovered for the first time. These complexes exhibit unique photophysical properties and provide valuable information about the structure and photophysical properties of supramolecular complexes.
Article
Chemistry, Multidisciplinary
Chang-Hee Lee, Sookil Park, Sanggil Kim, Ji Young Hyun, Hyun Soo Lee, Injae Shin
Summary: The epidermal growth factor receptor (EGFR) is a cell-surface glycoprotein involved in cell proliferation and tumor development. This study used a fluorescently labeled EGFR to investigate its time-dependent endocytosis in live cells and found that appended glycans affect EGFR internalization. Additionally, the study detected sialic acid residues attached to EGFR on the live cell surface using FRET-based imaging. This research provides valuable insights into the cellular functions of EGFR.
Article
Chemistry, Multidisciplinary
Subhankar Sahu, Lokesh Kumar, Sumita Das, Dipti Gupta, Ruchi Anand
Summary: This study proposes a strategy that combines organic electronics with biosensor scaffolds to create a compact device for monitoring environmental aromatic pollution. By coupling biosensing protein MopR with an organic electrochemical transistor (OECT), a sensor module capable of efficient detection of phenol was designed. Exclusive phenol detection with minimal loss of sensitivity could be achieved in complex pollutant mixtures and real environmental samples.
Review
Chemistry, Multidisciplinary
Changseok Lee, Hyung-Joon Kang, Sungwoo Hong
Summary: The formation of C-N bonds through hydroamination reactions catalyzed by nickel hydrides has been a topic of recent interest. This approach offers a way to efficiently transform a variety of alkene and alkyne substrates into compounds enriched with C-N bonds. The review provides a concise overview of the underlying reaction mechanisms and aims to stimulate further progress in NiH-catalytic techniques and catalyst design.
Article
Chemistry, Multidisciplinary
Yueci Wu, Lu-Lu Sun, Hai-Hao Han, Xiao-Peng He, Weiguo Cao, Tony D. James
Summary: Drug-induced liver injury (DILI) is a common cause of acute liver failure in the USA and Europe, but most cases can be recovered or prevented by discontinuing the offending drug. Recent research has found that peroxynitrite (ONOO-) can be used as a potential indicator for early diagnosis of DILI, and there is an urgent need to establish a method to detect and track peroxynitrite in DILI cases. In this study, a FRET-based nano fluorescent probe CD-N-I was developed, which showed high selectivity and sensitivity in detecting peroxynitrite. The probe successfully detected exogenous peroxynitrite in live cells and endogenous peroxynitrite in APAP-induced liver injury of HepG2 cells.
Article
Chemistry, Multidisciplinary
Dmitry L. Lipilin, Mikhail O. Zubkov, Mikhail D. Kosobokov, Alexander D. Dilman
Summary: This article describes a direct photocatalytic method for the thiolation of unprotected acids, which was previously challenging. By using a thionocarbonate reagent with an N-O bond, the efficient conversion of carboxylic acids to thiols is achieved.
Article
Chemistry, Multidisciplinary
Jason Malenfant, Lucille Kuster, Yohann Gagne, Kouassi Signo, Maxime Denis, Sylvain Canesi, Mathieu Frenette
Summary: Raman microscopy can reveal compound-specific vibrational fingerprints without sample preparation. The combination of efficient theoretical calculations and a user-friendly software can accurately predict peak positions and provide match scores to assist with structure determination.
Article
Chemistry, Multidisciplinary
Jayoh A. Hernandez, Paul S. Micus, Sean Alec Lois Sunga, Luca Mazzei, Stefano Ciurli, Gabriele Meloni
Summary: Essential trace metals play crucial roles in the survival and virulence of bacterial pathogens. Helicobacter pylori requires nickel for colonization and persistence in the stomach, and NixA is an essential nickel transporter in this process. This study characterizes the selectivity and electrogenic nature of NixA-mediated nickel transport.
Article
Chemistry, Multidisciplinary
Tarali Devi, Kuheli Dutta, Jennifer Deutscher, Stefan Mebs, Uwe Kuhlmann, Michael Haumann, Beatrice Cula, Holger Dau, Peter Hildebrandt, Kallol Ray
Summary: This study emphasizes the importance of subtle electronic changes and secondary interactions in the stability of biologically relevant metal-dioxygen intermediates. It also shows that the role of the chloride ligand in stabilizing the Fe-III-(OOBu)-Bu-t moiety can extend to other anions, including the thiolate ligand.
Article
Chemistry, Multidisciplinary
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
Summary: By studying the folding kinetics and mechanism of the BdpA sequence, researchers found that altering the backbone connectivity can affect protein folding. This suggests that protein mimetic chains have a significant degree of plasticity in transitioning between unfolded and folded states.
Article
Chemistry, Multidisciplinary
Divanshu Gupta, Ralf Einholz, Holger F. Bettinger
Summary: This study presents the first direct spectroscopic evidence of a cyclic seven-membered iminoborane. Compared to linear amino-iminoboranes, this cyclic iminoborane exhibits weakened bond strength and lower Lewis acidity value. The study suggests that the reduced ring strain of cyclic iminoborane prevents nitrogen fixation but allows facile (2 + 2) cycloaddition reaction with C2H4.
Article
Chemistry, Multidisciplinary
Renny Mathew, Aniruddha Mazumder, Praveen Kumar, Julie Matula, Sharmarke Mohamed, Petr Brazda, Mahesh Hariharan, Brijith Thomas
Summary: This study reveals the packing arrangement of partially disordered nitro-perylenediimide (NO2-PDI) using a synergistic approach that combines 3D ED, ssNMR, and DFT techniques. By overcoming these challenges, this methodology opens up new avenues for material characterization, driving exciting advancements in the field.