Article
Chemistry, Physical
Somesh Chamoli, Kshitijkumar Surjuse, Bhavnesh Jangid, Malaya K. Nayak, Achintya Kumar Dutta
Summary: This study presents a reduced cost four-component relativistic coupled cluster method based on frozen natural spinors, and provides benchmark results to demonstrate its efficiency and accuracy. The method converges faster and can be controlled by adjusting a single threshold.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Tina Mathea, Taras Petrenko, Guntram Rauhut
Summary: The computational demands of configuration selective vibrational configuration interaction theory for larger molecules are usually dominated by the configuration selection process, aided by second order vibrational Moller-Plesset perturbation theory. Two techniques are introduced in this study to accelerate such calculations while maintaining high accuracy of results: the concept of configuration classes and the use of VMP2-like vector for augmenting the targeted vibrational wavefunction. These techniques help efficiently exploit analogs of the Slater-Condon rules in vibrational structure calculations with large correlation spaces, and avoid intermediate diagonalization steps. Benchmark calculations for highly correlated vibrational states of several molecules are provided to demonstrate the effectiveness of these techniques.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Spectroscopy
John De Vos, Benjamin Schroeder, Guntram Rauhut
Summary: The (ro)vibrational spectra of thiirane, c-C2H4S, and its deuterated isotopologue, c-C2D4S, were studied using vibrational configuration interaction theory (VCI) and variational rovibrational calculations (RVCI) with high-level predictions. Accurate geometrical parameters, fundamental vibrational transitions, rovibrational spectra, and rotational spectroscopic constants were determined and compared with experimental results. Additionally, a new implementation of infrared intensities within the VCI framework was tested and compared with standard VCI calculations.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Moritz Schneider, Guntram Rauhut
Summary: Aminoborane and its isotopologues have been studied using high-level ab initio methods. The calculations provide insights into their rotational constants, centrifugal distortion constants, vibrationally averaged geometrical parameters, and vibrational frequencies. Gas phase spectra simulations reveal detailed information about the nu(7) band of aminoborane.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Yannick J. Franzke, Jason M. Yu
Summary: We present a highly efficient implementation of the electron-nucleus hyperfine coupling matrix within the one-electron exact two-component (X2C) theory. Our implementation accurately reproduces the four-component fully relativistic parent results and has been extensively benchmarked on transition-metal compounds and rare-earth single-molecule magnets.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Multidisciplinary Sciences
Siqi Zhang, Liang Zhao
Summary: This study demonstrates two coexisting pathways for Glaser coupling, one involving photo-excited alkynyl radicals and the other involving oxidative coupling in the presence of oxygen.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
P. Bhattacharyya, L. Hozoi
Summary: This study investigates the on-site f-f excitation spectrum in NaYbSe2 using ab initio quantum chemical methods. The results obtained from configuration-interaction calculations are consistent with experimental values, providing an alternative approach for analyzing f-center multiplet structures.
Article
Optics
Liam H. Scarlett, Una S. Rehill, Mark C. Zammit, Nicolas A. Mori, Igor Bray, Dmitry V. Fursa
Summary: In this study, the adiabatic-nuclei molecular convergent close-coupling (MCCC) method is applied to investigate the elastic scattering and rotational excitation of H2 by 0.01-20-eV electrons. Integral cross sections are provided for all rotational transitions with |AN| 2 and Ni = 0-31 within the v = 0 vibrational level, along with differential cross sections for selected transitions. The MCCC data shows excellent agreement with available measurements and previous calculations, with the degree of agreement depending on the specific transition and incident energy. Possible reasons for the differences are suggested, and the accuracy of the MCCC data is discussed.
Article
Chemistry, Physical
Chun Tao, Jiawei Yang, Qizhen Hong, Quanhua Sun, Jun Li
Summary: The energy transfer, dissociations, and chemical reactions between O2 and N2 are crucial in aircraft re-entry and various atmospheric, combustion, and plasma processes. In this study, a high-precision potential energy surface (PES) for the O2 and N2 system was developed based on 55,000 data points. The performances of different fitting methods and the resulting PESs were compared through various scans, properties of stationary points, and dynamics simulations. Suggestions for improving the PES of N2O2 were also discussed for future high-temperature calculations and simulations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Peter A. A. Banks, Gabriele D'Avino, Guillaume Schweicher, Jeff Armstrong, Christian Ruzie, Jong Won Chung, Jeong-Il Park, Chizuru Sawabe, Toshihiro Okamoto, Jun Takeya, Henning Sirringhaus, Michael T. T. Ruggiero
Summary: A study demonstrates the mechanism of electron-phonon coupling and the impact of molecular design on organic semiconductor materials. It reveals the effects of less commonly studied molecular vibrations and provides insights for creating improved materials.
ADVANCED FUNCTIONAL MATERIALS
(2023)
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
Yannick J. Franzke, Christof Holzer, Fabian Mack
Summary: The study introduces the extension of the Green's function GW method and the Bethe-Salpeter equation (BSE) to molecular response properties, discussing both one-component and two-component formalisms to accurately study heavy-element systems. The methodology efficiently utilizes conventional central processing units (CPUs) and modern graphics processing units (GPUs) for calculations involving thousands of basis functions, showing the importance of Hartree-Fock exchange in providing a reliable starting point for GW quasi-particle energy calculations. The improved results for NMR coupling constants are achieved through the admixture of Kohn-Sham correlation kernel, leading to remarkable outcomes when combined with other methods like the eigenvalue-only self-consistent variant (evGW) and Becke's half and half functional (BH&HLYP).
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Dirk Bakowies, O. Anatole von Lilienfeld
Summary: Density functionals are commonly used in ab initio thermochemistry to provide optimized geometries and estimates of anharmonic zero-point energies. Hybrid functionals show good accuracy, with first-generation hybrids performing better, especially with small basis sets. Errors in anharmonic ZPE estimates typically dominate over geometry-related errors.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Jacques K. Desmarais, Alessandro Erba, Jean-Pierre Flament, Bernard Kirtman
Summary: A perturbation theory is developed to solve the many-body Dirac equation within a given relativistic effective-core potential approximation, deriving computationally convenient energy expressions. Illustrative calculations on the halogen series of neutral and singly positive diatomic molecules show that the perturbation expansion is well-converged, serving as an attractive alternative to a two-component self-consistent field treatment of SOC.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Laszlo Gyevi-Nagy, Mihaly Kallay, Peter R. Nagy
Summary: The study combines improved FNO and NAF cost-reducing methods with CCSD(T) implementations, achieving outstanding performance and expanding the applicability of the method to larger molecular systems, providing high-quality results.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Fisheries
David M. Benoit, Donald A. Jackson, Cindy Chu
Summary: The guild approach simplifies community analysis by aggregating species with similar roles or functions into groups, but inconsistencies and overlooking ontogenetic changes may still exist. New techniques and guidelines are developed to address limitations and facilitate objective guild creation.
CANADIAN JOURNAL OF FISHERIES AND AQUATIC SCIENCES
(2021)
Article
Radiology, Nuclear Medicine & Medical Imaging
Paulo Quintero, Yongqiang Cheng, David Benoit, Craig Moore, Andrew Beavis
Summary: This study evaluates the impact of different TPS parameters on MC and MU, finding that DL-MLC plans had lower dose-sparing values compared to SL-MLC plans. MU showed high correlation with complexity metrics for both MLC plans. New complexity metrics provided important information for DL-MLC plans, and a significant correlation was found between plan deliverability and dose-sparing priority for DL-MLC.
BRITISH JOURNAL OF RADIOLOGY
(2021)
Article
Engineering, Biomedical
Eric Taleghani, Alexander Singh, Bahe Hachem, David Benoit, Rohit Rustagi, George Vithoulkas, Jean-Marc Mac-Thiong, Hasan Syed
Summary: The study introduced a novel dual-angled rigid wedge-shaped disc implant that effectively corrects idiopathic scoliosis, achieving up to 90.1% coronal correction and reducing axial stress differential by up to 83.3%. Insertion of two implants resulted in greater correction in all three measures.
CLINICAL BIOMECHANICS
(2021)
Article
Biochemistry & Molecular Biology
Paula Schirrmacher, Christina C. Roggatz, David M. Benoit, Jorg D. Hardege
Summary: The study investigates the impact of ocean acidification on the behavior of hermit crabs, revealing that decreased pH levels enhance their perception and attraction to the predator cue substance PEA. Through molecular-level calculations and experimental validation, the potential mechanism underlying this phenomenon is uncovered.
JOURNAL OF CHEMICAL ECOLOGY
(2021)
Article
Astronomy & Astrophysics
Victoria H. J. Clark, David M. Benoit
Summary: The hybrid CCSD(T) + PBE-D3 approach is proposed for calculating the vibrational signatures of gas-phase benzene and benzene adsorbed on a water ice surface, demonstrating the importance of including a surface in spectroscopic calculations. Results show that the hybrid approach outperforms the PBE-D3-only methods in capturing the vibrational modes and frequencies in both gaseous and adsorbed benzene systems.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
M. J. Bennett, I Dobson, D. M. Benoit, M. G. Francesconi
Summary: This study utilizes CO2 as a reagent to modify the crystal structure of mixed-metal inorganic solids, providing a means to tailor the physical properties of solids. By reacting with oxides containing anion vacancies, carbonate compounds were successfully formed, and an innovative synthetic procedure was developed to minimize secondary phase formation.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Ecology
David M. Benoit, Henrique C. Giacomini, Cindy Chu, Donald A. Jackson
Summary: Ecosystem-based approaches, especially multispecies size spectrum models, have become crucial in fisheries management to study the impacts of fishing on marine community dynamics. Growth-related parameters, particularly those of top predators and abundant species, have the greatest influence on model outcomes, emphasizing the importance of estimating growth parameters for effective fisheries management.
ECOLOGICAL MODELLING
(2021)
Article
Chemistry, Physical
Ahai Chen, David M. Benoit, Yohann Scribano, Andre Nauts, David Lauvergnat
Summary: This study introduces a Smolyak algorithm adapted to system-bath separation for rigorous quantum simulations. It successfully overcomes the convergence problem of the standard Smolyak algorithm and enables the simulation of floppy molecules with more than a hundred degrees of freedom. By simulating H-2 caged in an sII clathrate hydrate, the method effectively converges transition energies and confirms triplet splittings of translational and rotational transitions of the H-2 molecule.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Ecology
David M. Benoit, Cindy Chu, Henrique C. Giacomini, Donald A. Jackson
Summary: This study developed a multispecies size spectrum model for the fish community of Lake Nipissing in Canada and explored the impacts of different fishing regimes and management scenarios. The results demonstrate the importance of considering species interactions in the management of inland fisheries and highlight the potential of size spectrum model use in freshwater systems.
Article
Chemistry, Inorganic & Nuclear
Thomas W. Price, Isaline Renard, Timothy J. Prior, Vojtech Kubicek, David M. Benoit, Stephen J. Archibald, Anne-Marie Seymour, Petr Hermann, Graeme J. Stasiuk
Summary: “”
In this study, a novel 68Ga complex suitable for PET was produced using the chelator Bn2DT3A. The complex exhibited stability above pH 5 due to the coordination of a hydroxide ion, allowing for its use in PET. The radio-labeling process of Bn2DT3A displayed pH-dependent speciation and efficient radiolabeling at pH 7.4. Surprisingly, the complex with a coordinated hydroxide showed increased stability in vitro compared to the complex without a coordinated hydroxide. In vivo biodistribution studies in healthy rats revealed rapid clearance and excretion of the complex via the kidneys.
INORGANIC CHEMISTRY
(2022)
Article
Biodiversity Conservation
David M. Benoit, Cindy Chu, Henrique C. Giacomini, Donald A. Jackson
Summary: This study explores the patterns and drivers of spatial overlap among thermal guilds of freshwater fishes in temperate lakes. It identifies different patterns of spatial overlap and finds temperature and maximum lake depth to be strong drivers of these patterns.
DIVERSITY AND DISTRIBUTIONS
(2023)
Article
Engineering, Biomedical
Paulo Quintero, David Benoit, Yongqiang Cheng, Craig Moore, Andrew Beavis
Summary: This study explores the use of machine learning methods to predict dose deliverability in radiotherapy. The results show that hybrid models with multiple predictors outperform single predictor models, and modulation maps, dose images, and composite dose images are helpful predictors for the models' performance.
PHYSICS IN MEDICINE AND BIOLOGY
(2022)
Article
Astronomy & Astrophysics
Oliver J. Bartlett, David M. Benoit, Kevin A. Pimbblet, Brooke Simmons, Laura Hunt
Summary: This paper presents an application of auto-encoders to reduce noise in single-shot astronomical images, and investigates its suitability for large-scale surveys. Auto-encoders are a machine learning model that summarizes an input and predicts a representation of a different input. The aim of the auto-encoder model is to retain morphological information while reducing noise in the image. The implementation of the auto-encoder includes convolutional and max pooling layers. Tests on images from the Panoramic Survey Telescope and Rapid Response System demonstrate noise reduction and morphology preservation.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Astronomy & Astrophysics
Thomas M. Cross, David M. Benoit, Marco Pignatari, Brad K. Gibson
Summary: This work presents a new approach implemented in the Prometheus code to model synthetic rovibrational spectra for all molecules of astrophysical interest. The study evaluates the accuracy of this method by analyzing four diatomic molecules and shows that the simple model achieves better approximation of real spectra. The results are compared with high-resolution spectral data, revealing a decrease in modeling accuracy for rovibrational transitions away from the band origin, highlighting the need for further adaptation of the theory.
ASTROPHYSICAL JOURNAL
(2022)
Meeting Abstract
Oncology
P. Quintero, Y. Cheng, D. Benoit, C. Moore, A. Beavis
RADIOTHERAPY AND ONCOLOGY
(2021)
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)
