Article
Chemistry, Physical
Jing Zhou, Jiawei Zhu, Weilan He, Yu Cao, Jinbo Pang, Jian Ni, Jianjun Zhang
Summary: Antimony selenide (Sb2Se3) films with different preferred orientations were investigated for their impact on photovoltaic device performance. It was found that the preferred orientation of Sb2Se3 films changed from (hk0) to (hk1) and finally to (002) as the substrate surface temperature increased and surface bonding energy decreased. The performance of Sb2Se3 solar cells varied with different preferred orientations, with (hk0)-oriented devices exhibiting poor performance, (hk1)-oriented devices achieving improved carrier transport efficiency and PCE of 2-3%, and (002)-oriented devices achieving even higher PCE above 3.5%, with a maximum of 4.79% at (002) texture coefficient of 3.24.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Xiaodan Ding, Ethan Zahid, Daniel K. Unruh, Kristin M. Hutchins
Summary: A series of aromatic organic molecules with different functional groups and halogen atoms were designed and synthesized, which self-assemble in the solid state through halogen bonding and exhibit different motion capabilities and molecular packing. The results highlight the importance of crystal packing and intermolecular interaction strength in the design of aromatic-based solids for organic electronics applications.
Article
Biochemistry & Molecular Biology
Soumi Das, Siddhartha Roy, Dhananjay Bhattacharyya
Summary: Recognition of DNA sequences by proteins is crucial for the survival of all organisms. The conformation of DNA can change significantly when bound by proteins, resulting in the formation of non-canonical base pairs. Quantum chemical calculations revealed that most non-canonical base pairs are stable even in the absence of interacting amino acids. However, the stability of the G:G Hoogsteen base pair depends on the presence of other stabilizing agents. This suggests that the selection of non-canonical base pairs in protein-DNA complexes may be influenced by pre-existing conformations.
Article
Chemistry, Multidisciplinary
Marimuthu Mohana, Packianathan Thomas Muthiah, Colin D. McMillen, Ray J. Butcher
Summary: The crystal structures of three compounds involving aminopyrimidine derivatives have been reported and characterized. These structures are stabilized by various interactions, including pi-pi stacking, C-H···pi, C-F···pi, and C-O···pi interactions.
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Hui Mei, Simone Budow-Busse, Dasharath Kondhare, Henning Eickmeier, Hans Reuter, Frank Seela
Summary: The title compound shows two conformations in the crystalline state and can form stable base pairs with DNA.
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
(2022)
Proceedings Paper
Engineering, Electrical & Electronic
Deng-Wu Zheng, Min-Bo Zhou, Shuai Liu, Chang-Bo Ke, Xin-Ping Zhang
Summary: In this paper, the bonding process of different orientations of Cu bumps is studied by molecular dynamics simulation. The results show that the (111)-oriented Cu bumps have better bonding degree than the (100)-oriented ones, and the nanotwinned Cu bumps have slightly better bonding degree than the (111)-oriented ones. Increasing bonding temperature can significantly improve the bonding degree, while the effect of bonding stress is not completely positive.
2023 IEEE 73RD ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE, ECTC
(2023)
Proceedings Paper
Engineering, Electrical & Electronic
Joke De Messemaeker, Liesbeth Witters, Boyao Zhang, Yan Wen Tsau, Ferenc Fodor, Joeri De Vos, Gerald Beyer, Kristof Croes, Eric Beyne
Summary: To achieve sub-micron pitches in wafer-to-wafer hybrid bonding, it is crucial to control the surface topography after CMP. Limiting the post CMP Cu pad recess to a few nanometers is necessary for full dielectric-to-dielectric bonding and good Cu-to-Cu contact after annealing. By studying the Cu bulge-out phenomenon, CMP requirement can be relaxed to enable sub-micron scaling at reduced anneal times and temperatures.
2023 IEEE 73RD ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE, ECTC
(2023)
Article
Chemistry, Multidisciplinary
Douglas Turnbull, Paul Hazendonk, Stacey D. Wetmore, Michael Gerken
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Chemistry, Multidisciplinary
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2020)
Article
Biochemistry & Molecular Biology
Preethi Seelam Prabhakar, Nathania A. Takyi, Stacey D. Wetmore
Summary: tRNA, the most diversely modified RNA, undergoes significant conformational flexibility due to hypermodifications in the anticodon loop, which can be further fine-tuned by small functional groups. Despite different ways of achieving the dominant conformation, all modified tRNA drive the ASL domain to adopt the functional open-loop conformation, emphasizing the likely role of regulating mRNA structure and translation.
Article
Chemistry, Inorganic & Nuclear
Douglas Turnbull, Praveen Chaudhary, Paul Hazendonk, Stacey D. Wetmore, Michael Gerken
Summary: The Lewis-acid behavior of [SF3][MF6] (M = Sb, As) salts towards mono- and bidentate nitrogen bases was investigated, showing different properties of the resulting salts in solid state and solution phase.
INORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Katie A. Wilson, Ryan W. Kung, Simmone D'souza, Stacey D. Wetmore
Summary: A search in over 300 high-resolution RNA-protein complexes identified more than 1500 pi-contacts, with over 80% of structures containing at least one pi-interaction. Pi-pi contacts accounted for 59% of the interactions, impacting greatly the stability and function of RNA and protein.
NUCLEIC ACIDS RESEARCH
(2021)
Article
Chemistry, Medicinal
Priya Bhutani, Makay T. Murray, Craig W. Sommer, Katie A. Wilson, Stacey D. Wetmore
Summary: The study investigated the impact of the size and flexibility of O4-POB-T on pol eta replication outcomes, revealing that while O4-POB-T forms favorable structures in the pol eta active site and DNA duplexes, its inherent dynamic nature periodically disrupts hydrogen bonding, affecting dGTP insertion and stabilization of damaged DNA. This sheds light on the nonmutagenic replication pathway for thymine alkylated lesions by pol eta and emphasizes the broader implications of bulky moiety size, flexibility, and position on mutagenic outcomes.
CHEMICAL RESEARCH IN TOXICOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Douglas Turnbull, Stacey D. Wetmore, Michael Gerken
Summary: The first isolated examples of cationic fluoridotungsten(V) complexes are reported with new geometry indices for easier differentiation of different geometries. Computational studies show a second-order Jahn-Teller distortion in d(0) complexes transitioning from trigonal-dodecahedral to square-antiprismatic geometries, with significant stabilization in 5d complexes containing fluorido ligands and monodentate neutral donors.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Medicinal
Ryan W. Kung, Trinity K. Deak, Cassidy A. Griffith-Salik, Nathania A. Takyi, Stacey D. Wetmore
Summary: Human exposure to aromatic amines can lead to carcinogenic DNA adducts. The study found that the structure of DNA under diadducted conditions may have different effects on replication and repair compared to monoadducted DNA.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Medicinal
Sarabjeet Kaur, Payal Grover, Stacey D. Wetmore, Purshotam Sharma
Summary: Recent studies have suggested that noncanonical bases may have undergone molecular selection within the prebiotic soup to spontaneously form supramolecular assemblies, which then covalently assembled into an RNA-like polymer. The stacking interactions between nucleobases play a crucial role in the evolution from preRNA to RNA, with preferential stacking of nonidentical bases over identical bases observed in the study. Enhanced stacking stability in canonical dimers compared to preRNA-containing dimers indicates the importance of stacking interactions in the evolution of genetic material.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Briana T. A. Boychuk, Ye Eun Rebecca Jeong, Stacey D. Wetmore
Summary: Understanding how lithium interacts with complex biosystems is crucial for uncovering its roles in biology and designing extraction techniques for battery production and environmental remediation. A new database of Li+-nucleic acid interactions provides fundamental information about Li+ binding to nucleic acids. The study identifies a range of functionals that accurately describe coordinated Li+-nucleic acid interactions, with caution needed when choosing a functional to describe a diverse range of Li+-nucleic acid complexes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Review
Genetics & Heredity
Prakash Amruth Raj Chukka, Stacey D. Wetmore, Nehal Thakor
Summary: Translational control plays a crucial role in dictating gene expression and altering physiological processes in eukaryotic cells. eIF5B plays a significant role in this process, especially in the survival and drug resistance of cancer cells.
FRONTIERS IN GENETICS
(2021)
Article
Chemistry, Medicinal
Ryan W. Kung, Nathania A. Takyi, Stacey D. Wetmore
Summary: This study uses molecular dynamics simulations to investigate the structural impact of DNA exposure to the bladder carcinogen ABP. It is found that diadducted DNA shows an influence on the structure, with neighboring adducts preferring an anti conformation, and next-nearest neighbor damaged sites preferring a syn conformation.
CHEMICAL RESEARCH IN TOXICOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Felix O'Donnell, Douglas Turnbull, Stacey D. Wetmore, Michael Gerken
Summary: The study demonstrates the novel donor-stabilised [SbF4] (+) cations prepared from the autoionisation of SbF5 with the presence of bidentate N-donor ligands. These salts exhibit remarkable stability and were characterized using spectroscopic methods. The results indicate a significant degree of electron-pair donation from N to Sb stabilizes [SbF4] (+) with the cationic charge primarily being ligand-centred.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Janelle Bykowski, Douglas Turnbull, Nolan Hahn, Rene T. Boere, Stacey D. Wetmore, Michael Gerken
Summary: Lewis acid-base adducts MoF5(NC5H5)(n) and MoOF4(NC5H5)n were synthesized and characterized, with X-ray crystallography, Raman spectroscopy, multinuclear NMR spectroscopy, and EPR spectroscopy used to analyze their structural and property differences. The study elucidated the distinctive bonding and structural properties of the adducts, highlighting the fundamental differences in Lewis acid behavior between MoF5 and MoOF4.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Katie A. Wilson, Ye Eun Rebecca Jeong, Stacey D. Wetmore
Summary: This article provides an overview of computational work conducted to understand the mutagenicity of tobacco-derived DNA lesions. Through calculations and simulations, insights into the molecular structures and mechanisms of tobacco damage are obtained, providing important insights into the differential mutagenic properties of these lesions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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)