Article
Chemistry, Physical
Ivan P. Bosko, Viktor N. Staroverov
Summary: The Fermi-Amaldi correction is a semi-classical exchange functional that is exact for one- and closed-shell two-electron systems. We demonstrate that this functional is exact for any number of fermions or bosons of arbitrary spin as long as the particles occupy the same spatial orbital. The Fermi-Amaldi functional is also size-consistent for such systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Baggya Karunarathna, Jayamal Damsith Wanniarachchi, M. A. B. Prashantha, K. K. Govender
Summary: This study focuses on improving the yield of styrene during the pyrolysis of polystyrene to address plastic accumulation. By investigating thermal and kinetic data and proposing four pyrolysis pathways, this study provides valuable insights into effective resource recovery from polystyrene waste pyrolysis. Optimizing the temperature profile of the reactor enhances the recovery of styrene and reduces plastic waste.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Engineering, Multidisciplinary
Mireille El Haddad, Giordano Tierra
Summary: In this work, a thermodynamically consistent model based on phase field theory is derived to represent two-phase flows with different densities. Three linear numerical schemes are introduced to decouple the system computation in an energy-stable manner. Numerical results are presented to demonstrate the validity of the model and the well behavior of the proposed schemes.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Computer Science, Interdisciplinary Applications
Jan M. Pawlowski, Coralie S. Schneider, Nicolas Wink
Summary: We introduce a Mathematica package, QMeS-Derivation, which can derive symbolic functional equations from a given master equation. It includes various types of equations, such as functional renormalisation group equations, Dyson-Schwinger equations, Slavnov-Taylor and Ward identities. The package provides modules for equation derivation, functional derivatives, field space trace, truncation scheme application, and momentum routing. It also comes with an installer and Mathematica notebooks with examples.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Review
Chemistry, Multidisciplinary
Eunji Sim, Suhwan Song, Stefan Vuckovic, Kieron Burke
Summary: Density functional theory (DFT) has been widely used in the fields of chemistry and materials science, providing useful accuracy by approximating the unknown exchange-correlation energy. Density-corrected DFT studies the relative contributions to total energy error and can significantly improve performance in certain cases.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Thomas Elder, Jose C. del Rio, John Ralph, Jorge Rencoret, Hoon Kim
Summary: Diferuloylputrescine has been found to covalently bond with lignin, and this study provides evidence that it can be incorporated into the lignin polymer without thermodynamic impediment. The calculations show that both homo-coupling and cross-coupling reactions of Diferuloylputrescine are energetically favorable. This suggests that Diferuloylputrescine can be considered as a non-canonical lignin monomer.
Article
Chemistry, Physical
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
Summary: This study evaluated the performance of the recently proposed global natural orbital functional (GNOF) in addressing the charge delocalization error. GNOF achieves a good balance between static and dynamic electronic correlations, resulting in accurate total energies and preserved spin for systems with a highly multi-configurational character. Various analyses were conducted to assess the functional, including the charge distribution in super-systems of two fragments, stability of ionization potentials with increasing system size, and potential energy curves of a neutral and charged diatomic system. Results showed that GNOF effectively eliminates or improves the charge delocalization error in many studied systems, surpassing the previous results obtained with PNOF7.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Jingyi Wu, Zhengyu Ju, Xiao Zhang, Kenneth J. Takeuchi, Amy C. Marschilok, Esther S. Takeuchi, Guihua Yu
Summary: The article introduces a novel design of thick electrodes, successfully achieving lower porosity and high gravimetric/volumetric energy densities through a structure connecting highly densified active material regions and continuous electrolyte-buffering voids.
Article
Materials Science, Multidisciplinary
Binbin Yang, Wei Zhang, Weitao Zheng
Summary: Based on the latest research progress, this paper provides new insights and guidance on improving the energy density of carbon-based supercapacitors through delicate architecture of electrode materials and electrolytes. Specific capacitance and electrochemical stability window are identified as key factors in increasing the energy density. Recent progress in carbon-based materials and electrolytes are summarized, including specific surface area, pore structure regulation, heteroatom doping, and carbon composites. The possibilities of achieving synergy in electrode/electrolytes via enhancing pseudocapacitance contribution and developing high-voltage window electrolytes are discussed.
MATERIALS RESEARCH LETTERS
(2023)
Article
Chemistry, Physical
Daxue Li, Weihui Wu, Hongpeng Zhang, Cheng Cheng, Bo Zhuang, Bo Zhang, Hongyi Wu, Yanhua Xiao
Summary: This study investigates the solubility of 2-chloroethyl ethyl sulfide (CEES) in nine ionic liquids (ILs) and explores the influence of IL properties on CEES solubility at the molecular level. The results show that CEES solubility depends on the physical properties of cations/anions and interactions between anions, cations, and ILs. This study provides guidance for designing ILs for dissolving CEES and improving the degradation efficiency of HD by examining cation-anion and anion/cation/IL-CEES interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Physics, Multidisciplinary
Abdulaziz H. Al-Aswad, Fahhad H. Alharbi
Summary: Developing a general kinetic energy density within orbital-free density functional theory is crucial. This study provides a guide by determining the largest spatial density derivative order for the kinetic energy density.
Article
Chemistry, Physical
Ying Lai, Peng Liu
Summary: Using density functional theory, this study investigated the stability, structures, inter-molecular forces, and electronic characteristics of the complexes formed between bisphenol S (BPS) and BC3 nanotube (BC3NT) in solution. The study also explored the potential application of BC3NT in removing BPS. The results revealed the interaction mechanism between BPS and BC3NT and provided insights into the adsorption mechanism of BPS on heteroatom carbon-based materials.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Geosciences, Multidisciplinary
C. M. Liu, H. S. Fu, Y. Q. Yu, H. Y. Lu, W. L. Liu, Y. Xu, B. L. Giles, J. L. Burch
Summary: The study presents a detailed investigation of energy flux densities at two dipolarization fronts (DFs) using high-cadence data from MMS spacecraft, showing that electron enthalpy flux increases significantly during DF intervals, carrying the greatest energy, while ion enthalpy flux barely changes.
GEOPHYSICAL RESEARCH LETTERS
(2021)
Article
Mathematics, Applied
M. Braun
Summary: This contribution compares densities obtained using different DFT codes, provides estimates for the accuracy of GPAW densities, and investigates the convergence of NWChem densities as a function of basis set parameters.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2021)
Article
Chemistry, Physical
A. Nagy
Summary: Recently, it has been shown that a set of spherically symmetric non-degenerate densities can uniquely determine the Coulomb external potential. This theory has been extended to degenerate states, where Euler equations and Kohn-Sham equations are derived, and a new form of the virial theorem is presented. It is highlighted that degenerate states of atoms can be treated rigorously as spherically symmetric when a subspace density with equal weighting factors is used.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Mariusz Pawlak, Piotr S. Zuchowski, Piotr Jankowski
Summary: This study presents very accurate theoretical results of Penning ionization rate coefficients of excited metastable helium atoms colliding with hydrogen isotopologues in different states. The research confirms a significant quantum kinetic isotope effect and discusses the impact of molecular state changes on the reaction. Additionally, the mechanism of resonance appearance and disappearance in Penning ionization is demonstrated.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Katarzyna Madajczyk, Piotr S. Zuchowski, Filip Brzek, Lukasz Rajchel, Dariusz Kedziera, Marcin Modrzejewski, Michal Hapka
Summary: This study introduces a dataset of 24 high-spin dimers with diverse interaction types and analyzes the performance of various wave function methods and density functional theory approaches. The dataset presents a challenge to approximate methods due to the wide range of interaction energy strengths, particularly in the dispersion-dominated and mixed-type subsets. The electrostatic subset, on the other hand, shows smaller errors compared to the other subsets.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzek, Piotr Szymon Zuchowski, Dariusz Kedziera, Pawel Tecmer
Summary: PyBEST is a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Torun, providing an efficient and reliable platform for electronic structure calculations at the interface between chemistry and physics. It is written primarily in Python with additional parts in C++, interfaced using Pybind11, and features unique electronic structure methods, analysis tools, and visualization. PyBEST is easy to use, to code, and to interface with other software packages, with modularity allowing for future enhancements and convenient hosting of additional Python packages and software libraries.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Optics
Michal Slowinski, Hubert Jozwiak, Maciej Gancewski, Kamil Stankiewicz, Nikodem Stolarczyk, Yan Tan, Jin Wang, An-Wen Liu, Shui-Ming Hu, Samir Kassi, Alain Campargue, Konrad Patkowski, Piotr S. Zuchowski, Roman Ciurylo, Franck Thibault, Piotr Wcislo
Summary: This study investigates collisional line-shape effects in highly accurate experimental spectra of hydrogen absorption lines perturbed by helium. It identifies six different collisional effects and shows that a specific combination of these effects gives unprecedentedly good agreement with experimental spectra. The inclusion of centrifugal distortion slightly improves the agreement with experimental spectra.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Chemistry, Multidisciplinary
Anna Kaczmarek-Kedziera, Borys Osmialowski, Piotr S. Zuchowski, Dariusz Kedziera
Summary: This study investigates the influence of hydrogen bonding on the one- and two-photon absorption of squaraine dyes using quantum chemistry tools, focusing on the effect of sulfur-oxygen substitution on the properties of the dyes. Various structural modifications were found to lead to controlled adjustment of electron density distribution and absorption properties, with calculations supporting tailored one- or two-photon absorption and highlighting the impact of substituents on the interaction energy.
FRONTIERS IN CHEMISTRY
(2022)
Editorial Material
Chemistry, Multidisciplinary
Heribert Reis, Piotr Zuchowski, Sonja Grubisic
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Bilel Mehnen, Piotr Zuchowski, Dariusz Kedziera, Roberto Linguerri, Majdi Hochlaf
Summary: The electronic structure and spectroscopy of the 29 lowest electronic states of AuO+ cation were studied using ab initio multiconfigurational methods. The potentials and spectroscopic parameters of these states were determined, and the effects of spin-orbit coupling were also investigated. Additionally, the adiabatic ionization energy of the AuO molecule was calculated with several corrections. This study provides important insights for the assignment of spectra of AuO+ cation and AuO diatomic.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Piotr S. Zuchowski, Robert Moszynski
Summary: We propose a new method for calculating the dispersion energy in the second-order symmetry-adapted perturbation theory. By using the Longuet-Higgins integral and time-independent coupled-cluster response theory, we express the dispersion energy in terms of cluster amplitudes and excitation operators. An approximate scheme called CCPP2(T) is introduced to accurately calculate the dispersion energy, including certain infinite classes. The accuracy of CCPP2(T) is demonstrated by comparing it with the FCI dispersion for He2 and other complex systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Malgorzata M. Szczesniak, Grzegorz Chalasinski
Summary: This study focuses on the heterolytic dihydrogen splitting reaction facilitated by frustrated Lewis pairs P(R)(3) and B(C6F5)(3), which is driven by strong three-body contributions from induction and charge transfer effects. The three-body effect increases significantly with increasing inter-hydrogen distance. Symmetry adapted perturbation theory predicts that the frustration of Lewis pairs originates from the dual role of exchange effects. The activation of induction upon interaction with H-2 constitutes the three-body effect.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Eya Derbali, Yosra Ajili, Bilel Mehnen, Piotr S. Zuchowski, Dariusz Kedziera, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane, Majdi Hochlaf
Summary: Currently, the explicitly correlated coupled cluster method is commonly used to generate multi-dimensional potential energy surfaces of van der Waals complexes of small molecular systems. However, this method is not computationally feasible for medium and large molecules containing clusters. This study focuses on the interaction between the polar molecule benzonitrile and helium, and presents an accurate enough electronic structure approach to map the potential energy surfaces of complex organic molecules interacting with surrounding gases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yosra Ajili, Ernesto Quintas-Sanchez, Bilel Mehnen, Piotr S. Zuchowski, Filip Brzek, Nayla El-Kork, Marko Gacesa, Richard Dawes, Majdi Hochlaf
Summary: A 4D-PES of the carbon dioxide-oxygen molecule complex was mapped using ab initio calculations. The most stable and transition structures were predicted, and comparisons with other complexes were made. The induced shifts of CO2 and O-2 were discussed, and the second virial coefficient was computed. The results showed close agreement with experiments, highlighting the importance of a full description of the potential for accurate thermophysical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Baruch Margulis, Prerna Paliwal, Wojciech Skomorowski, Mariusz Pawlak, Piotr S. Zuchowski, Edvardas Narevicius
Summary: We have observed the first lowest quasibound angular momentum state p-wave resonance in collisions between neon and HD molecules, achieved by reducing collision energy without laser cooling using phase-space correlation in cold molecular beams. The p-wave resonance allows sensitive probing of the leading term of the van der Waals intermolecular interaction and accurate estimation of the resonance lifetime using fundamental constants and the dispersion coefficient.
PHYSICAL REVIEW RESEARCH
(2022)
Proceedings Paper
Engineering, Electrical & Electronic
Adam Linek, Roman Ciurylo, Piotr S. Zuchowski, Marcin Witkowski
2022 JOINT CONFERENCE OF THE EUROPEAN FREQUENCY AND TIME FORUM AND IEEE INTERNATIONAL FREQUENCY CONTROL SYMPOSIUM (EFTF/IFCS)
(2022)
Article
Chemistry, Analytical
Anna Karle, Kwaku Twum, Noorhan Sabbagh, Alise Haddad, S. Maryamdokht Taimoory, Matgorzata M. Szczesniak, Evan Trivedi, John F. Trant, Ngong Kodiah Beyeh
Summary: Kynurenic acid, a metabolic by-product in humans, has abnormal levels that can indicate diseases. Researchers have developed a water-soluble receptor that can selectively bind kynurenic acid for detection and quantification. Experimental results show high-affinity binding and selectivity for kynurenic acid over tryptophan. The findings have significant implications for sensory recognition of kynurenic acid.
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)