Article
Economics
Bozena Mielczarek, Jacek Zabawa
Summary: Demographic analyses are crucial in socioeconomic studies, with the accuracy of population forecasts impacting decisions made by authorities. Utilizing system dynamics and hierarchical cohorting can provide effective methods for studying demographic changes and forecasting demand.
SOCIO-ECONOMIC PLANNING SCIENCES
(2021)
Review
Economics
Huajie Jin, Stewart Robinson, Wenru Shang, Evanthia Achilla, David Aceituno, Sarah Byford
Summary: The study reviewed existing tools for guiding the choice of modelling technique in health economic models. Despite the availability of these tools, there is a significant inconsistency in the modelling techniques used in existing models and those recommended by the tools. Only a small percentage of models reported using these tools to guide their modelling technique selection. Further research is needed to explore barriers to using model selection tools and update existing tools for easier use.
Article
Chemistry, Multidisciplinary
Adriano Coelho, Jose Carlos Garcia Pereira, Pedro M. Amaral, Luis Guerra Rosa
Summary: Research has shown that optimizing and automating the stone polishing process can save time and energy while improving product quality. Experimental and simulation data have demonstrated the effectiveness of displacement parameters in controlling the polishing process, and there is a limit to the efficiency gained from polishing beyond a certain threshold.
APPLIED SCIENCES-BASEL
(2022)
Article
Engineering, Electrical & Electronic
Matej Krpan, Igor Kuzle, Ana Radovanovic, Jovica V. Milanovic
Summary: The paper proposes an accurate and simple dynamic model of a supercapacitor bank system derived from a detailed RC circuit representation, including a complete control system. The model is easy to integrate into any power system simulation software and has been demonstrated in grid frequency control and low-voltage ride through scenarios on an IEEE 14-bus test system in DIgSILENT PowerFactory. The study shows that while the ideal (simplified) model of the supercapacitor can be used in transient stability simulations, it may not always be appropriate for frequency control.
IEEE TRANSACTIONS ON POWER SYSTEMS
(2021)
Review
Energy & Fuels
Toluleke E. Akinola, Phebe L. Bonilla Prado, Meihong Wang
Summary: This paper provides a state-of-the-art review of adsorption-based post-combustion carbon capture technology. The lack of commercial deployment is mainly due to the challenges in adsorbent material performance. Molecular simulation and process modeling are effective methods for evaluating adsorbent performance and reducing capture costs.
Article
Chemistry, Multidisciplinary
Linh Thuy Thi Tran, Tan Khanh Nguyen, Ty Viet Pham, Tran Phuong Ha, Phan Thi Diem Tran, Vu Thi Thanh Tam, Ton That Huu Dat, Pham Hong Thai, Le Canh Viet Cuong
Summary: In this study, the chemical components and alpha-glucosidase inhibitory activities of the essential oil extracted from Cleistocalyx operculatus leaves were investigated. The two dominant constituents of the oil, (Z)-beta-ocimene and allo-ocimene, exhibited potent alpha-glucosidase inhibitory activities. Molecular docking simulations revealed stable structural interactions between these constituents and the alpha-glucosidase protein.
APPLIED SCIENCES-BASEL
(2023)
Review
Biochemistry & Molecular Biology
Qusai Ibrahim, Leo Creedon, Salem Gharbia
Summary: This article provides a valuable critical review of the latest experimental and simulation methods on wastewater treatment by adsorption on nanomaterials. It discusses the processes of wastewater treatment using membranes and nanoparticles, and the role of adsorption in the photocatalytic degradation of pollutants. The article also indicates the future direction of adsorption methods on water filtration processes.
Article
Biochemistry & Molecular Biology
Mashood A. F. Mohamed, Innocent Benjamin, Gideon A. Okon, Iqrar Ahmad, Syed A. P. M. Khan, Harun Patel, Ernest C. Agwamba, Hitler Louis
Summary: This study investigates the antimicrobial efficiency of synthesized compounds MR1 and HRC experimentally and theoretically. The optimized compounds exhibit strong antifungal action, emphasizing the significance of optimizing antimicrobial therapies. The alignment between experimental findings and computational simulations strengthens the validity of the study's conclusions.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Psychology, Mathematical
James A. Grange, Stuart B. Moore
Summary: This study reports the development of an open-source package called mixtur, which facilitates the fitting of two- and three-component mixture models to continuous report data. The researchers also conducted simulations to provide recommendations for trial numbers, set sizes, memoranda similarity, as well as parameter recovery and model recovery. In addition, they discussed how mixtur can be used to fit slots and slots-plus-averaging models, as well as how mixtur can be extended to fit explanatory models of visual short-term memory.
BEHAVIOR RESEARCH METHODS
(2022)
Article
Biochemistry & Molecular Biology
Kanchanok Kodchakorn, Nawarat Viriyakhasem, Tunchanok Wongwichai, Prachya Kongtawelert
Summary: Unapproved ingredients found in herbal medicines and dietary supplements were detected as adulterated synthetic drugs for treating erectile dysfunction. One of these compounds, sulfoaildenafil, was isolated and studied for its biological activity, which was shown to affect nitric oxide levels by upregulating nitric oxide synthase and PDE5 gene expressions. The presence of a PDE5 inhibitor was confirmed through theoretical calculations, highlighting the potential implications for understanding the biological activities of PDE5 inhibitors.
Article
Chemistry, Physical
Nisheeth C. Desai, Surbhi B. Joshi, Ashvinkumar G. Khasiya, Dharmpalsinh J. Jadeja, Harsh K. Mehta, Medha Pandya, Iqrar Ahmad, Harun Patel
Summary: Antimicrobial resistance is a major global health concern, and the development of new antimicrobial agents is crucial. In this study, a novel set of fifteen pyrazole-imidazolidinone hybrids were synthesized and evaluated for their antimicrobial activity. Compound 4f and 4l showed the highest activity against bacteria and fungi.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Thermodynamics
Tianhua Zheng, Chuang Gao, Weiguang Huang
Summary: Low-Btu fuels like landfill gas and bio-gas are good alternatives to expensive natural gas, and small gas turbines with a recuperator and high-speed generator are widely used in such applications for higher power efficiency. The small gas turbine's quick speed response is due to its low shaft inertia.
APPLIED THERMAL ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Marina Bonomolo, Simone Di Lisi, Giuliana Leone
Summary: This study analyzes the interaction between BIM and energy simulation through a review of existing commercial tools and the application of a methodology in a BIM environment. The case study explores the advantages and limitations of commercial tools and suggests possible improvements. The satisfactory results validate the proposed methodology and highlight limitations of the tools used, especially for personalizing heating systems.
APPLIED SCIENCES-BASEL
(2021)
Article
Biochemical Research Methods
Mohammad Halimi, Amirhossein Hajipasha
Summary: Hypertension is a leading cause of human death, and this study used a multi-step virtual screening strategy to identify new potential renin inhibitors. Through exploration of the crystal structure of the renin-aliskiren complex and the development and validation of a receptor-ligand pharmacophore model, compounds with high affinity and appropriate interactions were selected. Molecular dynamic simulation studies revealed that ZINC426421106 and ZINC5481346 stably bind to the active site of renin, making them promising lead molecules for the development of anti-hypertensive drugs.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Construction & Building Technology
Graeme Flett, Nick Kelly
Summary: This paper presents a new method for generating occupancy and linked demand data using a probabilistic model to better match the behavior of specific households, without requiring additional calibration data.
ENERGY AND BUILDINGS
(2021)
Article
Chemistry, Physical
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young, Norm M. Tubman, Mikulas Matousek, Jiri Brabec, Libor Veis, Sotiris S. Xantheas, Wibe A. de Jong
Summary: Iron-sulfur clusters are important functional motifs in biological catalytic centers, capable of performing important chemical transformations at ambient conditions. The electronic structure of these clusters is complex and sensitive to geometric changes, requiring large active space calculations to reveal their properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Garrett D. Santis, Sotiris S. Xantheas, Shun-ichi Ishiuchi, Masaaki Fujii
Summary: The gas phase protonated nicotine exhibits two protomers, pyridine and pyrrolidine, with varying relative populations depending on the thermalizing trap temperature. The combination of IR spectroscopy and electronic structure calculations reveals a small energy difference between the two protomers, and one of the pyrrolidine protomers closely resembles the X-ray structure of nicotine in the nicotinic acetylcholine receptor (nAChR).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Demeter Tzeli, Sotiris S. Xantheas
Summary: We present a new implementation using Many-Body Expansion (MBE) to explain the breaking of covalent bonds, extending its applications to molecules. The analysis shows that the 2-B term is the largest in MBE with higher order terms decreasing in size. Additionally, an alternative explanation for the anomaly in bond energies between atoms is provided.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kristina M. Herman, Anthony J. Stone, Sotiris S. Xantheas
Summary: We present a classical induction model to evaluate the three-body ion-water-water (I-W-W) and water-water-water (W-W-W) interactions in aqueous ionic systems. The accuracy of the classical model is benchmarked against an accurate dataset, and it demonstrates excellent agreement with the reference second order Moller-Plesset and coupled-cluster single double and perturbative triple [CCSD(T)] three-body energies.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Joseph P. Heindel, Mikhail V. Kirov, Sotiris S. Xantheas
Summary: This study provides a detailed analysis of hydrogen bonding arrangements, stability, residual entropy, and many-body effects in the hollow cages of clathrate hydrate lattices. The study reveals that the stability of the cages is influenced by the arrangement and connectivity of nearest-neighbor fragments.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Garrett D. Santis, Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Shun-ichi Ishiuchi, Sotiris S. Xantheas, Masaaki Fujii
Summary: A joint experimental-theoretical study was conducted to investigate the structure and infrared spectra of gas phase monohydrated nicotine and nornicotine. The protonation sites were determined based on the results. The study found that in the gas phase NICH+ & BULL;& BULL;& BULL;(H2O) complex, the protonation ratio of pyrrolidine to pyridine is 8:2, which is different from the nonhydrated gas phase NICH+ and the predominantly present pyrrolidine-NICH+ in aqueous solution. In addition, only the pyridine-NORH+ protomer was observed in nornicotine.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Kristina M. Herman, Sotiris S. Xantheas
Summary: We present a new formulation of the many-body expansion (MBE) for periodic systems and apply it to 7 ice polymorphs. The method is validated by comparing the lattice energies computed using the MBE with those obtained using periodic boundary conditions and Ewald summation. This development enables the quantification of many-body contributions to the lattice energy of ice polymorphs and provides insights into their solid-state properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Kristina M. Herman, Sotiris S. Xantheas
Summary: This study assesses the performance of 7 pairwise additive and 8 many-body potentials in reproducing the binding energy and many-body expansion of water clusters. It is found that pairwise additive potentials generally overestimate the binding energy, while many-body potentials can accurately reproduce the electronic binding energies. Furthermore, trends in the potentials with increasing cluster size can be identified. These results have important implications for the development of future interaction potentials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Editorial Material
Chemistry, Physical
Thom H. Dunning Jr, Mark S. Gordon, Sotiris S. Xantheas
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
So Hirata, Yasuteru Shigeta, Sotiris S. Xantheas, Rodney J. Bartlett
Summary: This article presents a new method for studying helical polymers, which can calculate their energy, structure, and vibrational frequencies. It utilizes Gaussian spherical harmonics basis functions with frequency-dependent Dyson self-energy for infinite helical polymers. This method can handle incommensurable structures and can also predict the properties of infinitely catenated chains of nitrogen or oxygen.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Jacob M. M. Finney, Tae Hoon Choi, Rachel M. M. Huchmala, Joseph P. P. Heindel, Sotiris S. S. Xantheas, Kenneth D. D. Jordan, Anne B. B. McCoy
Summary: The energetically low-lying Zundel-Eigen isomers of the protonated water hexamer were studied using high-level ab initio calculations with zero-point corrections. A stable intermediate isomer consisting of a four-membered ring with two single acceptor water molecules was found during the Zundel-Eigen isomerization. Diffusion Monte Carlo calculations with anharmonic vibrational effects showed well-defined structures for all three isomers of H+(H2O)(6) and D+(D2O)(6). The energetic ordering of the isomers changed upon deuteration, and the implications for the vibrational spectra of H+(H2O)(6) and D+(D2O)(6) were discussed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Wenjin Cao, Hui Wen, Sotiris S. Xantheas, Xue-Bin Wang
Summary: In this study, direct evidence for the presence of a fourth water molecule in hydroxide's primary hydration shell is provided through a combined study using high-resolution cryogenic experimental photoelectron spectroscopy and high-level quantum chemical computations.
Article
Chemistry, Physical
Joani Mato, Soohaeng Yoo Willow, Jasper C. Werhahn, Sotiris S. Xantheas
Summary: By using Mg+ metal, we were able to extend the size range of aqueous clusters and extrapolate to the bulk limit of the solvated electron's vertical detachment energy (VDE) to a value exceeding 3,200, which is significantly larger than previous experimental or theoretical measurements. We established a relationship between the VDE and the energy difference between Mg+(H2O)(n) and Mg2+(H2O)n systems, as well as the metal's second ionization potential. The extrapolated bulk VDEs for the localized surface electron in semiempirical and ab initio calculations were found to be in excellent agreement with the experimental results.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Nuclear
Theodore Depastas, George A. Souliotis, Demeter Tzeli, Sotiris S. Xantheas
Summary: This study extends the many-body expansion (MBE) to the light nuclear systems 3H and 3He, considering the nucleonic degrees of freedom. The total energy of the 2H nucleus is calculated using the Pauli nucleonic dynamics (PND) model and is found to be in good agreement with the experimental value. The application of MBE yields results for the three-body term in the 3H nucleus comparable with previous estimates, and for the first time for the 3He nucleus.
Article
Chemistry, Physical
Kristina M. Herman, Sotiris S. Xantheas
Summary: We have introduced a new formulation of the many-body expansion (MBE) that connects gas-phase clusters to infinite solids via a hierarchical procedure. The validity of the method has been demonstrated for periodic systems by comparing computed lattice energies up to the 4-body in the MBE with those obtained using periodic boundary conditions and an Ewald summation for the 7 ice polymorphs. This development allows for the quantification of many-body contributions to the lattice energy of various ice polymorphs, which range from 7 to 24% of the total lattice energies.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
