Article
Chemistry, Multidisciplinary
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila-Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey Titov, Ivan S. Ufimtsev, Lee-Ping Wang, Todd J. Martinez
Summary: TeraChem, founded in 2008, aims to provide fast electronic structure calculations for large biochemical systems using GPU acceleration. It offers various quantum chemistry applications including protein optimization, chemical discovery, and large-scale dynamics simulations.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Federico Sebastiani, Chun Yu Ma, Sarah Funke, Alexander Baumer, Dominique Decka, Claudius Hoberg, Alexander Esser, Harald Forbert, Gerhard Schwaab, Dominik Marx, Martina Havenith
Summary: This study demonstrates the sensitivity of the N-C-C-O open/close mode at 315 cm(-1) as a label-free probe for the local protonation of the amide group using precise terahertz measurements and molecular dynamics simulations. The approach is shown to be more general, as it can also be applied to other amino acids and allows for direct correlation of titration spectra with pK(a) values, showcasing the potential of terahertz spectroscopy for label-free probing of the charge state of natural amino acids in water.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Xuan Chu, David Santos-Carballal, Nora H. de Leeuw
Summary: This study investigated the properties of CuWO4 surfaces under the conditions of photocatalytic water splitting and carbon dioxide reduction processes through density functional theory calculations, finding that the (010) and (110) surfaces are the most stable. The results provide a comprehensive understanding of CuWO4 surfaces in important photocatalytic applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biochemistry & Molecular Biology
Xuan Meng, Huiyu Liu, Ning Zhao, Yajun Yang, Kai Zhao, Yujie Dai
Summary: Different phospholipid bilayer systems containing & BULL;O-2(-) radicals, different electrolytes, and glycosyl were constructed to analyze the statistical behaviors of & BULL;O-2(-) near the lipid membrane. The study found that the presence of potassium instead of sodium increased the rarefaction of superoxide anion distribution near the phospholipid membrane. Moreover, the presence of glycosyl significantly reduced the density of & BULL;O-2(-) near the phospholipid bilayer, which may contribute to reducing lipid peroxidation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Ceramics
Yixiao Qian, Bin Song, Junteng Jin, Genki I. Prayogo, Keishu Utimula, Kousuke Nakano, Ryo Maezono, Kenta Hongo, Gaoling Zhao
Summary: The effects of P2O5 content on the structural and mechanical properties of phosphoaluminosilicate glasses were studied using ab initio molecular dynamics simulations. It was found that an increase in the phosphorus content led to disordered distributions of bond length and bond angle, and significant contributions of P-O bonding strength to the elastic modulus were observed.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Multidisciplinary Sciences
Qiangqiang Gu, Linfeng Zhang, Ji Feng
Summary: The introduced neural network representation effectively predicts the electronic structure of crystalline materials based on first-principles, coupled with machine learning molecular dynamics for efficient and accurate electronic evolution and sampling; this method can calculate the spectral function and optical conductivity of one-dimensional charge-density wave materials, revealing certain physical properties of specific processes.
Article
Chemistry, Physical
Soumen Bhattacharyya, James F. Harrison
Summary: The theoretical investigation of the TiC molecule, consistent with recent experimental findings, reveals the complex bonding between Ti and C atoms involving double-pi and half-sigma bonds. The dipole moment and bonding of electronic states are significantly influenced by the 4s-4p occupation.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Trang Thuy Nguyen, Thong Nguyen-Minh Le, Toan The Nguyen, Thang Bach Phan, Duc Nguyen-Manh
Summary: This study employs first-principles calculations to investigate the role of fluorine in the physisorption performance of H2 in a fluorinated metal-organic framework (Mg-MOF-74). The results show that when a fluorine atom caps an open metal site of the framework, it acts as a highly charged adsorption center for H2 molecules. On the other hand, fluorine substituents on the aromatic ring of the organic linker do not act as dominating adsorption centers. The presence of these substituents weakens the binding strengths between the host framework and H2 molecules. Overall, the fluorinated framework exhibits weaker H2 affinity compared to the original framework.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Andrew R. Solano, Austin Clark, Kent P. Detrick, Matthew J. Memmott, Stella D. Nickerson
Summary: The selection of a salt species for use in a molten salt reactor (MSR) is crucial in MSR design. In this study, the eutectic mixture of FMgNaK was investigated using molecular dynamics simulation and experimental methods, with results showing similarities in predicted and measured densities. The salt structure consists of Mg-F-Mg chaining, but the low concentration of Mg inhibits the formation of chains observed in FLiBe.
JOURNAL OF NUCLEAR MATERIALS
(2021)
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
Meiyang Yu, Fumin Zhang, Wenjiang Gao, Huimin Shen, Lili Kang, Lin Ju, Huabing Yin
Summary: We propose a two-dimensional InTeClO3 material with ultrawide bandgaps and demonstrate its potential for deep ultraviolet light detection. The material exhibits good thermal and dynamic stability, and the bandgap can be tuned by small in-plane strains and layer thickness. It also shows promising electron transport behavior and strong optical absorption capacity in the deep UV range.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Purbajyoti Bhagowati, Ujjal Saikia, Munima B. Sahariah
Summary: Small nanoclusters of plasmonically superior titanium nitride were generated using ab initio molecular dynamics simulation within the density functional theory regime. These nanoclusters lack symmetry in the local environment compared to bulk TiN, but with increasing number of atoms, they exhibit properties similar to bulk TiN, suggesting their potential use as plasmonic materials. Electronic properties such as Bader charge, electron localization function, and density of states provide a deeper understanding of these nanoclusters.
Article
Physics, Applied
Khoveto Vero, Riyajul Islam, J. P. Borah
Summary: L1(0)-MnAl exhibits excellent magnetic properties and has the potential to bridge the gap between hard ferrite and rare-earth based permanent magnets. The structure stability and uniaxial magnetic anisotropy energy (K-u) are key factors for its applications. This study investigates the effects of C-doping and Fe substitution on the structural stability and magnetic properties of L1(0)-MnAl, and finds that the introduction of C and Fe can enhance the structure stability and increase K-u.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Wei Li, Zigeng Wang, Xia Xiao, Zhiqiang Zhang, Anderson Janotti, Sanguthevar Rajasekaran, Bharat Medasani
Summary: This study corrects the band gaps and band-edge positions of a representative subset of ABO3 perovskite oxides using DFT and machine learning techniques, and identifies the main chemical and structural factors determining the band-gap correction.
Article
Chemistry, Multidisciplinary
Rodolphe Pollet, Wutharath Chin
Summary: The photochemistry of oxocarboxylic acids plays a significant role in atmospheric chemistry. Pyruvic acid, when in the presence of sodium cation or its conjugate base, shows altered hydration equilibrium and photosensitivity to UV-visible light. Through ab initio metadynamics simulation, we reveal the reversible hydration reaction mechanism between the keto and diol forms of pyruvic acid, influenced by sodium, and provide insights into the photoactivity of these forms in the actinic region through calculations of electronic transition energies.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)