Article
Chemistry, Physical
David Mester, Mihaly Kallay
Summary: This study extends the reduced-cost scheme based on the frozen virtual natural orbital and natural auxiliary function approaches to core excitations. The efficiency of the approximation is evaluated for the second-order algebraic-diagrammatic construction (ADC(2)) method using the core-valence separation (CVS) and density fitting approaches. The results demonstrate significant computational savings with a moderate error, making the approach feasible for larger systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Ilia M. Mazin, Alexander Yu Sokolov
Summary: This study presents a new implementation and benchmark of approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/vis spectra of strongly correlated molecular systems. The results demonstrate that the proposed MR-ADC methods outperform third-order single-reference ADC approximation for weakly correlated electronic states and are competitive with equation-of-motion coupled cluster theory results. For states with multireference character, the performance of the MR-ADC methods is similar to that of N-electron valence perturbation theory.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Emily Ma, Paul E. Ohno, Jeongmin Kim, Yangdongling Liu, Emilie H. Lozier, Thomas F. Miller, Hong-Fei Wang, Franz M. Geiger
Summary: Research indicates the presence of a nonlinearity susceptibility term chi((3))(X) associated with a 90 degrees phase shift at the silica-water interface. Including this term in the model allows for reasonable estimates of interfacial potentials and second-order nonlinear susceptibilities. The new model demonstrates utility in distinguishing differences in second-order nonlinear susceptibility when different electrolytes are used, suggesting potential for investigating ion specificity in interfacial processes using heterodyne-detected SHG.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik O. Kjeldal, Nicolai M. Hoyer, Kurt V. Mikkelsen, Stephan P. A. Sauer
Summary: This article introduces a modified version of the SOPPA method for calculating indirect nuclear spin-spin couplings. The standard SOPPA method provides less accurate results than the coupled cluster methods. The new method, SOPPA+A3-3, incorporates third-order contributions to improve the accuracy of the results at a slightly increased computational cost.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Xiang Huang, Wolfgang Domcke
Summary: The excited-state proton-coupled electron-transfer (PCET) reaction in hydrogen-bonded complexes of trianisoleheptazine (TAHz) with phenol derivatives was studied using time-resolved photoluminescence quenching and pump-probe experiments. The PCET reactivity was found to depend on the electron-donating/electron-withdrawing character of the substituents on phenol. Nonadiabatic dynamics simulations provided insights into the PCET reactions in TAHz-phenol complexes, showing faster reaction rates in TAHz-methoxyphenol complexes due to a lower H-atom-transfer barrier.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Automation & Control Systems
Lanlin Yu, Xiaodong Cheng, Jacquelien M. A. Scherpen, Junlin Xiong
Summary: This paper proposes an H-2 optimal scheme for reducing the dimension of diffusively coupled second-order systems. It achieves an approximate input-output mapping and preserves crucial structures through a novel graph reconstruction approach.
Article
Physics, Multidisciplinary
Shiyong Li, Mikhail A. Stephanov, Ho-Ung Yee
Summary: Researchers derived a set of nontrivial relations between second-order transport coefficients from considering a regime close to uniform rotation of the fluid, which follows from the second law of thermodynamics. They demonstrated that extending hydrodynamics by a spin variable is equivalent to modifying conventional hydrodynamics by a set of second-order terms satisfying the derived relations. They also pointed out that a novel contribution to the heat current orthogonal to vorticity and temperature gradient is constrained by the second law, resembling the thermal Hall effect.
PHYSICAL REVIEW LETTERS
(2021)
Article
Mathematics, Applied
Saeed M. Ali, Mohammed S. Abdo, Bhausaheb Sontakke, Kamal Shah, Thabet Abdeljawad
Summary: The paper introduces and analyzes a coupled system of second-order fractional pantograph differential equations with coupled four-point boundary conditions. Through the application of nonlinear alternatives and contraction mapping, the existence and uniqueness of solutions are proven. Additionally, the stability of the solutions is demonstrated using Ulam-Hyers stability theory.
Article
Chemistry, Physical
Soumi Haldar, Tamoghna Mukhopadhyay, Achintya Kumar Dutta
Summary: The article presents a novel and cost-effective approach to improve the CC2 model by using a second similarity transformation of the Hamiltonian to include higher-order terms. The newly developed ST-EOM-CC2 model shows significant improvement in excitation energies of Rydberg and charge-transfer excited states while retaining good performance for valence excited states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Computer Science, Artificial Intelligence
Zulqurnain Sabir, Muhammad Asif Zahoor Raja, Dumitru Baleanu, Juan L. G. Guirao
Summary: The aim of this study is to provide numerical solutions for a nonlinear second-order coupled Emden-Fowler equation by developing a neuro-swarming-based computing intelligent solver. Feedforward artificial neural networks (ANNs) are used for modeling and optimization is carried out using particle swarm optimization (PSO) aided with the interior-point method (IPM). The ANNs-PSO-IPM scheme is verified for different examples of the second-order nonlinear-coupled EF equations, showing reliability and accuracy.
Article
Engineering, Electrical & Electronic
Baoqin Lin, Wenzhun Huang, Lintao Lv, Jianxin Guo, Zuliang Wang, Rui Zhu
Summary: By designing monopolarized and dual-polarized polarization-rotating frequency-selective surfaces (PR-FSSs), it is possible to achieve both polarization rotation and frequency selection simultaneously. The monopolarized PR-FSS has a relative bandwidth of 13.58%, while the final-designed dual-polarized PR-FSS can still perform stably under both x- and y-polarized incidences.
IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION
(2021)
Article
Mathematics, Applied
Somia Tamouza, Fatine Aliouane, Dalila Azzam-Laouir
Summary: In this paper, the existence of solutions for a fractional-order multi-point boundary-value problem coupled with a second-order perturbed time and state-dependent Moreau's sweeping process is investigated using Schauder's fixed point theorem.
FRACTIONAL CALCULUS AND APPLIED ANALYSIS
(2023)
Article
Chemistry, Physical
Adem Halil Kulahlioglu, Dirk Rehn, Andreas Dreuw
Summary: The quantum Monte Carlo algebraic diagrammatic construction (QMCADC) method solves the eigenvalue problem of the second-order ADC scheme for polarization propagator stochastically within the QMC framework, allowing for massively parallel computations and reducing memory requirements. By exploiting the sparsity of the effective ADC matrix and distributing memory and processing loads to different computing nodes, fast parallel computing resources can be utilized. The method is shown to provide genuine stochastic solutions to the ADC eigenvalue problem with marginal controllable error, accurately calculating the lowest vertical excitation energy of various molecular systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Marco Bauer, Adrian L. Dempwolff, Dirk R. Rehn, Andreas Dreuw
Summary: This paper investigates different approaches to mixed-order algebraic-diagrammatic construction (ADC) schemes. The performance of two strategies for scaling third-order contributions is evaluated. The first approach scales all contributions occurring in ADC(3) equally and improves the accuracy of excitation energies. The second approach scales the second order contributions of the ground-state wavefunction and provides insight into the relevance of terms in the ADC(3) matrix.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Mathematics, Applied
Jian Li, Rui Li, Xin Zhao, Zhangxin Chen
Summary: A second-order fractional time-stepping method for a Stokes/Darcy system is developed in this paper, simplifying the equation solving process per time step and achieving high accuracy without the need for an incompressibility constraint. The method's stability is established and its performance is demonstrated through numerical experiments.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2021)
Article
Chemistry, Physical
Tatiana Korona, Michal Chojecki
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
Article
Chemistry, Medicinal
Michal Chojecki, Dorota Rutkowska-Zbik, Tatiana Korona
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2019)
Article
Chemistry, Physical
Pawel Wojcik, Tatiana Korona, Michal Tomza
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Analytical
Agnieszka Sasal, Katarzyna Tyszczuk-Rotko, Michal Chojecki, Tatiana Korona, Agnieszka Nosal-Wiercinska
Article
Chemistry, Physical
Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Hesselmann, Daniel Kats, Andreas Koehn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. Miller, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut, Marat Sibaev
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Biochemistry & Molecular Biology
Michal Chojecki, Ewa Lewandowska, Tatiana Korona
JOURNAL OF MOLECULAR MODELING
(2020)
Article
Optics
Michal Smialkowski, Tatiana Korona, Michal Tomza
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2020)
Article
Chemistry, Physical
Michal Chojecki, Dorota Rutkowska-Zbik, Tatiana Korona
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Emran Masoumifeshani, Tatiana Korona
Summary: A novel molecular fragmentation method based on the SMF model has been proposed, allowing for cheaper calculations with accurate results. Numerical tests show that the Symmetrized SMF method can accurately reproduce molecular energies and dipole moments, making it suitable for complex molecular structures.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Tatiana Korona, Emran Masoumifeshani, Michas Chojecki
Summary: The applicability of the systematic molecular fragmentation (SMF) model, denoted as symmetrized SMF (SSMF), has been studied for reproducing the correlation part of intermolecular interaction energies. The results show that the SSMF3 approach can accurately reproduce this contribution with a small error. In contrast, the Hartree-Fock part is only qualitatively correct for large intermolecular distances.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Emran Masoumifeshani, Michal Chojecki, Dorota Rutkowska-Zbik, Tatiana Korona
Summary: This contribution explores the intermolecular complexes formed between calix[6]arenes and amino acids. By using techniques such as SAPT, F-SAPT, and SMF, the study aims to explain the varying number and strength of noncovalent bonds between different calixarene conformers and guest molecules. The partitioning of interaction energy allows for the identification of hydrogen bonds, as well as other noncovalent bonds, and helps explain phenomena such as the red shift of IR stretching frequency.
Article
Chemistry, Multidisciplinary
Tatiana Korona, Joanna Jankowska, Emran Masoumifeshani
Summary: A comprehensive theoretical study of the lowest electronic vertical excitations of the CBCN defect in the monolayer of hexagonal boron nitride has been performed using both periodic boundary conditions approach and finite-cluster simulation. High-level ab initio calculations with methods like EOM-CCSD, ADC(2), and TD-CC2 were performed for the smallest clusters. The results indicate similar lowest excitation energies between TD-DFT with the CAM-B3LYP functional and other high-level methods.
CANADIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
K. P. Korona, J. Binder, A. K. Dabrowska, J. Iwanski, A. Reszka, T. Korona, M. Tokarczyk, R. Stepniewski, A. Wysmolek
Summary: Defects in semiconductors play a critical role in their functional properties, and understanding and controlling these defects is essential for their application. This study investigates the UV luminescence of intentionally introduced defects in hexagonal boron nitride grown by MOVPE. Photoluminescence and cathodoluminescence experiments revealed several characteristic lines, including X230, C300, and C380, corresponding to well-known and rarely observed defect bands. The study also found that the color center bands C were replaced by broad bands D in samples grown at high temperatures, indicating a different defect formation mechanism. Time-resolved photoluminescence analysis provided insight into the lifetimes and phonon interaction of the different defect lines.
Article
Chemistry, Physical
Michal Chojecki, Dorota Rutkowska-Zbik, Tatiana Korona
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Sirous Yourdkhani, Michal Chojecki, Tatiana Korona
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)