Article
Astronomy & Astrophysics
Shohei Okawa, Maxim Pospelov, Adam Ritz
Summary: Axions and other pseudoscalar fields are candidates for ultralight dark matter that can solve the strong CP problem and be detectable through experiments. This study revisits the generation mechanism of these axion forces and improves upon the estimation of their strengths.
Article
Chemistry, Physical
Michal Hapka, Agnieszka Krzeminnska, Marcin Modrzejewski, Michal Przybytek, Katarzyna Pernal
Summary: This article proposes an algorithm for accurately and efficiently predicting dispersion interactions in excited-state complexes. The algorithm takes into account the complex nature of electron correlation effects and scales with system size. Numerical illustrations using the algorithm reveal that dispersion energy may play a significant role in stabilizing excited-state complexes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Optics
Anna Zakharova
Summary: The influence of rotations and vibrations of the symmetric-top RaOCH3 molecule on its effectiveness as a probe for P, T-violating effects was studied, showing larger deviation from equilibrium values compared to triatomic molecules.
Article
Physics, Multidisciplinary
Tanya S. Roussy, Daniel A. Palken, William B. Cairncross, Benjamin M. Brubaker, Daniel N. Gresh, Matt Grau, Kevin C. Cossel, Kia Boon Ng, Yuval Shagam, Yan Zhou, Victor V. Flambaum, Konrad W. Lehnert, Jun Ye, Eric A. Cornell
Summary: The study used electric dipole moment (EDM) measurement data to constrain the possibility of the HfF+ EDM oscillating in time due to interactions with candidate dark matter axionlike particles (ALPs). The results showed no evidence of oscillation over a certain frequency range, leading to constraints on the ALP-gluon coupling. This is the first laboratory constraint on the ALP-gluon coupling in a specific mass range, properly accounting for the stochastic nature of the ALP field.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Maria-Andreea Filip, Alex J. W. Thom
Summary: The development of multireference coupled cluster (MRCC) techniques in electronic structure theory has been challenging due to the complexity in expressing a multiconfigurational wavefunction within the single-reference coupled cluster framework. The multireference-coupled cluster Monte Carlo (mrCCMC) technique, based on the Monte Carlo approach, offers a simpler alternative but needs improvement in accuracy and computational cost. This paper explores incorporating ideas from conventional MRCC to the mrCCMC framework, resulting in methods with increased relaxation of the reference space and a better understanding of solutions to the mrCCMC equations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Zbigniew Kisiel, Krzysztof Habdas
Summary: This paper discusses methods for determining the molecular electric dipole moment and presents some solutions. The electric dipole moments of three molecules were experimentally determined and compared with quantum chemistry calculations. It was found that the vibrationally averaged dipole moments were closest to the observation.
Article
Chemistry, Physical
Jan-Niklas Boyn, David A. Mazziotti
Summary: Accurately resolving the chemical properties of strongly correlated systems requires the use of electronic structure theories that account for both multi-reference and dynamic correlation effects. This study explores the use of density functional theory as a cost-effective alternative to generate reference orbitals for post-configuration-interaction dynamic correlation calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Nuclear
F. Dalton, V. V. Flambaum, A. J. Mansour
Summary: Deformed nuclei violate time reversal invariance and parity, resulting in enhanced magnetic quadrupole moments. Nuclei with octupole deformation have various electric moments, including octupole moment, electric dipole moment, Schiff moment, and magnetic quadrupole moment. These moments are forbidden by T and P conservation in the laboratory frame, but mixing of opposite parity rotational states in nuclei with octupole deformation allows these moments to appear. This mechanism produces enhanced T, P-violating nuclear moments. The paper also presents estimates for enhanced Schiff moments in various isotopes and discusses the implications for axion dark matter detection in solid state experiments.
Article
Chemistry, Multidisciplinary
Patrick K. Tamukong, Mark R. Hoffmann
Summary: The GVVPT2 method was used to study the low-lying electronic states of Ni-2, revealing a large number of low-lying states correlated with the D-3(3) + D-3(3) dissociation limit. The ground state was identified as X(1)Gamma(g), with spectroscopic constants in agreement with experimental values when scalar relativistic effects were considered.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Physical
Sebastian Reiter, Lena Baeuml, Juergen Hauer, Regina de Vivie-Riedle
Summary: This paper investigates the ultrafast relaxation process within the Q-bands of chlorophyll using non-adiabatic wave packet dynamics. By identifying the vibrational degrees of freedom that contribute to non-adiabatic coupling, reduced-dimensional coordinate spaces are constructed and wave packet dynamics are studied on the XMS-CASPT2 potential energy surfaces. The results show that the Q(x) and Q(y) potential energy surfaces do not cross in an energetically accessible region, and the population transfer is facilitated by non-adiabatic coupling. This suggests that chlorophyll a's Q-band system should be viewed as a strongly coupled system capable of efficient energy transfer between x and y-polarized electronic states in photosynthetic light-harvesting systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
Zhanibek Omarov, Hooman Davoudiasl, Selcuk Hacromeroglu, Valeri Lebedev, William M. Morse, Yannis K. Semertzidis, Alexander J. Silenko, Edward J. Stephenson, Riad Suleiman
Summary: This segment provides a brief overview of the Symmetric-Hybrid ring design for the storage ring proton electric dipole moment experiment, highlighting critical issues and the advancements made in reducing systematic errors and aligning the ring within available technology.
Article
Chemistry, Physical
A. Waigum, J. A. Black, A. Kohn
Summary: A generalization of the hybrid scheme for multireference methods by Saitow and Yanai is presented, which constructs hybrid methods by defining internal and external excitation spaces and evaluating them at different levels of theory. New hybrids are derived and benchmarked, showing improvements in computational complexity and numerical accuracy compared to their non-hybrid parent method. The new separation of excitation space combining singles and doubles excitations into the external space is also tested and found effective.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Nuclear
Jordy de Vries, Alex Gnech, Sachin Shain
Summary: This paper discusses the electric dipole moments induced by CP-violating nuclear forces, emphasizing the effects of long-range one-pion exchange and short-range forces. Various key factors influencing these forces are outlined, and methods for determining the low-energy constants are discussed.
Article
Physics, Particles & Fields
Yohei Ema, Ting Gao, Maxim Pospelov
Summary: We derived indirect limits on the charm and bottom quark electric dipole moments (EDMs) from experimental data. These limits are important for particle physics research.
JOURNAL OF HIGH ENERGY PHYSICS
(2022)
Article
Physics, Particles & Fields
Joachim Brod, Jonathan M. Cornell, Dimitrios Skodras, Emmanuel Stamou
Summary: In this study, the CP-violating contributions to Higgs-fermion couplings are investigated within the framework of SMEFT. The leading contributions to fermionic electric dipole moments (EDMs) from the relevant operators are presented. Constraints on the SMEFT Wilson coefficients are obtained by combining LHC data with experimental bounds on the electron, neutron, and mercury EDMs. For the first time, a combined fit to LHC and EDM data is performed, allowing the presence of CP-violating contributions from several fermion species simultaneously, revealing non-trivial correlations between EDM and LHC constraints.
JOURNAL OF HIGH ENERGY 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)