Article
Chemistry, Physical
Yan-Lin Fu, Xiaoxiao Lu, Yong-Chang Han, Bina Fu, Dong H. Zhang
Summary: This study investigates the energy transfer process and supercollisions in collisions of translationally hot H atoms with C2H4 by constructing an accurate full-dimensional potential energy surface and conducting extensive trajectory calculations. It reveals the characteristics of non-complex-forming and complex-forming supercollisions, shedding valuable light on the energy transfer in this important reaction in combustion.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Changjian Xie, Yafu Guan, David R. Yarkony, Hua Guo
Summary: The low-lying vibrational energy levels of both the ground and first excited singlet states of formaldehyde have been accurately determined using advanced methods. The agreement with experimental data provides strong evidence for the accuracy of the method, which will aid in understanding the internal conversion of H2CO(S-1) and subsequent dynamics on its S-0 state in the future.
Article
Physics, Multidisciplinary
Marwa Slama, Hela Habli, Soulef Jellali, Mounir Ben El Hadj Rhouma
Summary: In this study, a computational investigation of the electronic structure of SrKr and Sr+Kr molecular systems is presented. Various parameters including potential energy surfaces, spectroscopic parameters, electric dipole moments, and vibrational levels' spacing are calculated. The accuracy of the results is discussed by comparing them to experimental and theoretical data, and several interesting phenomena such as avoided crossings between excited states are observed.
Article
Chemistry, Physical
A. Kurnosov, M. Cacciatore, F. Pirani
Summary: In this study, vibration-to-vibration (VV') exchanges between excited CO and unexcited O2 were investigated using the semiclassical coupled state method. The VV' rate constants were calculated based on a recently proposed accurate surface for the N2-O2 system. The results showed good agreement with experimental determinations.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Joy Dutta, Souvik Mandal, Satrajit Adhikari, Paul Spiering, Jorg Meyer, Mark F. Somers
Summary: This study investigates the effect of surface atom vibrations on H-2 scattering from a Cu(111) surface at different temperatures. The results show significant impact of surface atom vibrations on chemisorption dynamics, with physically meaningful trends compared to experimental and other theoretical results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Joy Dutta, Koushik Naskar, Satrajit Adhikari, Jorg Meyer, Mark F. Somers
Summary: The effect of surface mode vibrations on the reactive scattering of D-2 from a Cu(111) surface is investigated for different surface temperature situations. The study reveals that the movements of surface atoms modify the dissociative scattering dynamics at higher surface temperature by exhibiting vibrational quantum and surface atoms' recoil effects.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Feng Hu, Yan Sun, Maofei Mei, Yuewu Pan, Hao Liu, Miao Wu
Summary: Extensive multiconfiguration Dirac-Hartree-Fock calculations have been performed for the lowest 97 levels in silicon-like Kr XXIII, providing complete and consistent data sets of energy levels, transition rates, and lifetimes. The calculated results, which include accurate treatments of relativity, electron correlation, and quantum electrodynamic effects, are in excellent agreement with available theoretical and experimental data, serving as benchmarks for future calculations and measurements.
RADIATION PHYSICS AND CHEMISTRY
(2022)
Article
Optics
Andrei V. Nikitin, Alexander E. Protasevich, Alena A. Rodina, Michael Rey, Attila Tajti, Vladimir G. Tyuterev
Summary: The ro-vibrational energy levels of acetylene were calculated using new ab initio and empirically optimized potential energy surfaces. The results show some discrepancies with experimental values, and the sources of errors were analyzed.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Physics, Applied
A. S. Morillo-Candas, B. L. M. Klarenaar, C. Amoedo, V Guerra, O. Guaitella
Summary: The study shows that a larger specific surface area leads to a significant increase in vibrational excitation of CO2 and CO due to low O atom density, indicating that atomic oxygen is a strong quencher of the vibrations of both species. Additionally, the use of large specific surfaces does not necessarily result in lower vibrational excitation as previously expected. The results also demonstrate that large surfaces, catalytic or not, may have a notable impact on plasma kinetics by affecting the recombination of gas phase species.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Optics
Andrei Nikitin, Alexander E. Protasevich, Alena A. Rodina, Michael Rey, Attila Tajti, Vladimir G. Tyuterev
Summary: The vibrational energy levels of H2CO were calculated using variational nuclear motion calculations based on ab initio potential energy surfaces. The study showed that the ab initio vibrational levels were more consistent than experimental levels, especially in the extended range up to 4500 cm(-1). Additionally, optimizing parameters could reduce the error between calculated and experimental values.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Multidisciplinary Sciences
Yves Auad, Eduardo J. C. Dias, Marcel Tence, Jean-Denis Blazit, Xiaoyan Li, Luiz Fernando Zagonel, Odile Stephan, Luiz H. G. Tizei, F. Javier Garcia de Abajo, Mathieu Kociak
Summary: The authors propose a technique that combines free-space light and electron beams to achieve unmatched spatial and spectral resolution. This approach allows detailed investigation of photonic structures, promising advancements in microscopy and quantum optics.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Atomic, Molecular & Chemical
Wuying Huang, Bowen Lv, Jing Qian, Rongrong Wang, Feng Zhang, Haisheng Tao, Eryin Feng
Summary: The first ab initio potential energy surface of the Kr-CNCN system is investigated using the single double excitation coupled-cluster theory with noniterative treatment of triple excitation. The potential energy surface of the Kr-CNCN complex has a nearly T-shaped global minimum, and the interaction of the linear C-N-C-N-Kr geometry is stronger than that of the linear Kr-C-N-C-N structure. The calculated fundamental frequencies and spectroscopic constants are compared with the Kr-NCCN complex, and the differences in the potential energy surfaces and bound state energy levels are clarified. These results provide insights into the formation mechanism of CN radical and future experimental spectra research of the Kr-CNCN system.
JOURNAL OF MOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Haiyuan Wang, Alexey Tal, Thomas Bischoff, Patrick Gono, Alfredo Pasquarello
Summary: We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites. Our scheme improves the accuracy of band gaps by considering spin-orbit coupling and thermal vibrations, and is convenient for large-scale screenings of metal halide perovskite databases.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Mayank Dimri, Dishu Dawra, A. K. Singh, Alok K. S. Jha, Rakesh Kumar Pandey, Rinku Sharma, Man Mohan
Summary: Extensive and systematic calculations were conducted for the lowest 145 levels of S-like Kr XXI ion using the multiconfiguration Dirac-Fock method, including energy levels, lifetimes, and radiative data. Comparisons with experimental and theoretical values showed good agreement, aiding in the modeling and diagnostics of fusion plasmas.
RADIATION PHYSICS AND CHEMISTRY
(2021)
Article
Chemistry, Physical
Ulrich K. Deiters, Richard J. Sadus
Summary: This study reports a novel molecular simulation method for accurately determining solid-liquid equilibria at different pressures. The results show that this new method yields more accurate predictions compared to existing methods, highlighting its importance in understanding interatomic interactions responsible for solid-liquid equilibria.
JOURNAL OF CHEMICAL PHYSICS
(2022)
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)