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All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules

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Chinese Physics B 2024年第8期33卷 238-246页

作者： C.s.gomes F.E.Jorge A.Canal Neto Departamento de Fisica Universidade Federal do Espirito Santo29075-910 VitoriaESBrazil Departamento de Fisica Instituto de Ciencias Exatas e BiologicasUniversidade Federal de Ouro Preto Campus Universitario Morro do Cruzeiro35402-136 Ouro PretoMGBrazil

A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA *** set was augmented with diffuse functions to describe electrons farther away from the nuclei *** the ZORA-CCsD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were *** addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular *** atomization energies,a similar observation emerges when considering spin-orbit *** the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental *** evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.

关键词： QZP-ZORA and AQZP-ZORA basis sets elements from H to Xe CCsD(T)method atomic and molecular properties

A review on the scale-up of high-shear wet granulation processes and the impact of process parameters

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Particuology 2024年第9期92卷 180-195页

作者： Ana Rita Alves Marta Filipe simões sérgio simões João gomes University of Coimbra CERESDepartment of Chemical EngineeringFaculty of Sciences and TechnologyRua Sílvio Lima3030-790CoimbraPortugal Bluepharma-Indústria Farmacêutica São Martinho do BispoCoimbra3045-016Portugal Faculty of Pharmacy University of CoimbraAzinhaga de Santa Comba3000-548CoimbraPortugal

Wet granulation is one of the most important agglomeration processes,and high-shear granulation(HsG)one of the most employed technologies in the pharmaceutical *** most critical process parameters of HsG are discussed in this *** main concern in scaling up the wet granulation process is the differences between scales,which prevent the particles from having the same experience across all *** scale-up of wet granulation processes is commonly divided into two categories:engineering and attribute-based *** engineering-based scale-up approach is a strategy based on dimensional analysis and an attribute-based supported on the principles of“equifinality”,where process variables are adjusted to obtain equivalent granule *** work presents the effect of different HsG process parameters on the scale-up,as well as the use of process analytical tools(PAT)and modelling *** aim is to review applied scale-up approaches in HsG and discuss benefits and *** is proven why the scale-up for oral solid pharmaceutical products is still considered a hot topic and a very challenging task for development and engineering teams.

关键词： High-shear wetgranulation Parametric-based Attribute-based Physics-based modelling Impeller design scale-up

Optimizing building retrofit through data analytics:A study of multi-objective optimization and surrogate models derived from energy performance certificates

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Energy and Built Environment 2024年第6期5卷 889-899页

作者： G.R.Araújo Ricardo gomes Paulo Ferrão M.Glória gomes IN+ DEMTécnico LisboaUniversidade de lisboaAv Rovisco PaisLisboa1049-001Portugal CERIs DECivilTécnico LisboaUniversidade de LisboaAv Rovisco PaisLisboa1049-001Portugal

The building stock is responsible for a large share of global energy consumption and greenhouse gas emissions,therefore,it is critical to promote building retrofit to achieve the proposed carbon and energy neutrality *** of the policies implemented in recent years was the Energy Performance Certificate(EPC)policy,which proposes building stock benchmarking to identify buildings that require ***,research shows that these mechanisms fail to engage stakeholders in the retrofit process because it is widely seen as a mandatory and complex *** study makes use of an EPC database to integrate machine learning techniques with multi-objective optimization and develop an interface capable of(1)predicting a building’s,or household’s,energy needs;and(2)providing the user with optimum retrofit solutions,costs,and return on *** goal is to provide an open-source,easy-to-use interface that guides the user in the building retrofit *** energy and EPC prediction models show a coefficient of determination(R2)of 0.84 and 0.79,and the optimization results for one case study EPC with a 2000€budget limit inÉvora,Portugal,show decreases of up to 60%in energy needs and return on investments of up to 7 in 3 years.

关键词： Building energy performance Building optimization Multi-Objective surrogate models Building retrofitting

localized-states quantum confinement induced by roughness in CdMnTe/CdTe heterostructures grown on si(111) substrates

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Journal of semiconductors 2024年第9期45卷 28-35页

作者： leonarde N.Rodrigues Wesley F.Inoch Marcos l.F.gomes Odilon D.D.Couto Jr. Bráulio s.Archanjo sukarno O.Ferreira Physics Department Federal University of ViçosaViçosa36570-900Minas GeraisBrazil Instituto de Física Gleb Wataghin Universidade Estadual de CampinasCampinas13083-859São PauloBrazil National Institute of Metrology Quality and Technology(Inmetro) Materials Metrology Division(DIMAT)Xerém2525-020Rio de JaneiroBrazil

This work shows that despite a lattice mismatch of almost 20%, CdMnTe/CdTe/CdMnTe heterostructures grown directly on si(111) have surprisingly good optical emission properties. The investigated structures were grown by molecular beam epitaxy and characterized by scanning transmission electron microscopy, macro-and micro-photoluminescence. low temperature macro-photoluminescence experiments indicate three emission bands which depend on the CdTe layer thickness and have different confinement characteristics. Temperature measurements reveal that the lower energy emission band (at 1.48 eV)is associated to defects and bound exciton states, while the main emission at 1.61 eV has a weak 2D character and the higher energy one at 1.71 eV has a well-defined (zero-dimensional, 0D) 0D nature. Micro-photoluminescence measurements show the existence of sharp and strongly circularly polarized (up to 40%) emission lines which can be related to the presence of Mn in the heterostructure. This result opens the possibility of producing photon sources with the typical spin control of the diluted magnetic semiconductors using the low-cost silicon technology.

关键词： CdMnTe/CdTe/CdMnTe heterostructure CdTe/CdMnTe quantum emitters quantum dot-like emission silicon(111)substrate

Digital generation of super-Gaussian perfect vortex beams via wavefront shaping with globally adaptive feedback

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High Power laser science and Engineering 2024年第1期12卷 42-51页

作者： Rui Ma Ke Hai luo Jing song He Wei li Zhang Dian Yuan Fan Anderson s.l.gomes Jun liu International Collaborative laboratory of 2D Materials for Optoelectronics science and Technology of Ministry of Education Institute of Microscale OptoelectronicsShenzhen UniversityShenzhenChina Institute for Advanced study Shenzhen UniversityShenzhenChina Fiber Optics Research Centre School of Information and Communication EngineeringUniversity of Electronic Science and Technology of ChinaChengduChina Departamento de Física Universidade Federal de PernambucoRecife-PEBrazil

High-intensity vortex beams with tunable topological charges and low coherence are highly demanded in applications such as inertial confinement fusion(ICF) and optical communication. However, traditional optical vortices featuring nonuniform intensity distributions are dramatically restricted in application scenarios that require a high-intensity vortex beam owing to their ineffective amplification resulting from the intensity-dependent nonlinear effect. Here, a low-coherence perfect vortex beam(PVB) with a topological charge as high as 140 is realized based on the super-pixel wavefront-shaping technique. More importantly, a globally adaptive feedback algorithm(GAFA) is proposed to efficiently suppress the original intensity fluctuation and achieve a flat-top PVB with dramatically reduced beam speckle contrast. The GAFA-based flat-top PVB generation method can pave the way for high-intensity vortex beam generation,which is crucial for potential applications in ICF, laser processing, optical communication and optical trapping.

关键词： digital micromirror device flat-top beam orbital angular momentum perfect vortex beam random fiber laser

Experimental implementation of phase triplicator gratings in a spatial light modulator

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Chinese Optics letters 2024年第2期22卷 64-69页

作者：高尚 María del Mar sánchez-lópez Ignacio Moreno Instituto de Bioingeniería Universidad Miguel HernándezElche 03202Spain Departamento de Física Aplicada Universidad Miguel HernándezElche 03202Spain Departamento de Ciencia de Materiales Óptica y Tec.Electr´onicaUniversidad Miguel HernándezElche 03202Spain

In this work,we compare different methods for implementing a triplicator,a phase grating that generates three equiintense diffraction *** design with optimal efficiency features a continuous phase profile,which cannot be easily reproduced,and is typically affected by *** compare its performance with binary and sinusoidal phase *** also analyze the effect of quantizing the phase ***,a random approach is adopted to eliminate the additional harmonic *** all cases,a liquid-crystal-on-silicon spatial light modulator is employed to experimentally verify and compare the different approaches.

关键词： diffraction gratings phase modulation triplicator spatial light modulators

Effect of radiative loss mechanisms on FIR thermometric parameters of Nd^(3+)-doped lithium tellurite glasses

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Journal of Rare Earths 2024年第7期42卷 1250-1257,I0002页

作者： C.Y.Morassuti A.P.l silva l.A.O.Nunes s.M.lima l.H.C.Andrade Optical and Photothermal spectroscopy Group(GEOF) Center for Studies in Natural Resources(CERNA)State University of Mato Grosso do Sul(UEMS)C.P.351DouradosMSBrazil Renato Archer Information Technology Center Dom Pedro I Highway(SP-65)Km 1436-Chácaras Campos dos AmaraisCampinasSPBrazil Institute of Physics of são Carlos University of São PauloSão CarlosSPBrazil

Nd^(3+)-doped tellurite glasses are promising materials for thermometers based on the fluorescence intensity ratio(FIR)***,at high Nd^(3+)concentrations,energy transfer(ET)processes such as optical reabsorption and cross-relaxation can affect the Nd^(3+)emission,which has been little explored in the ***,the present work investigated the use of Nd^(3+)-doped tellurite glass(samples doped with Nd^(3+)at 0.2 mol%,0.5 mol%,2.0 mol%,and 4.0 mol%)in fluorescence thermometers,in the temperature range from 299 to 371 *** results indicate a strong dependence of the FIR parameters on the Nd^(3+)concentration,due to changes in the emission band profiles caused by optical reabsorption of the Nd^(3+)emissions and cross-relaxation processes.A decrease of the relative sensitivity of the ratio^(4)F_(5/2)→^(4)I_(9/2)/^(4)F_(3/2)→^(4)I_(9/2)is observed for samples doped with higher amounts of Nd^(3+).The maximum relative sensitivity at 299 K is 3.00%/K,which is the highest value among the reported Nd^(3+)ions.

关键词： Nd^(3+)-doped tellurite glass Fluorescence intensity ratio Optical thermometry Judd-Ofelt Rare earths

Weighted Probability Density Estimator with Updated Bandwidths

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Journal of systems science & Complexity 2024年第2期37卷 886-906页

作者： WU Yi YU Wei WANG Xuejun PRAKAsA RAO B l s school of Big Data and Artificial Intelligence Chizhou UniversityChizhou 247000China school of Big Data and statistics Anhui UniversityHefei 230601China CR Rao Advanced Institute of Mathematics Statistics and Computer ScienceHyderabad 500046India

In this paper,the authors study a class of weighted version of probability density *** is shown that the weighted estimator contains some existing estimators of probability density,no matter they are recursive or *** statistical results including weak consistency,strong consistency,rate of strong consistency,and asymptotic normality are established under some mild ***,the random weighted estimator is also *** numerical simulations and a real data analysis are presented to study the numerical performances of the estimators.

关键词： Asymptotic normality consistency numerical simulation probability density real data analysis updated bandwidths weighted estimator

localized-states quantum confinement induced by roughness in CdMnTe/CdTe heterostructures grown on si(111) substrates

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Journal of semiconductors 2024年第9期 34-42页

作者： leonarde do Nascimento Rodrigues Wesley Fiorio lnoch Marcos l.F.gomes Odilon D.D.Couto Jr. Bráulio s.Archanjo sukarno Olavo Ferreira Physics Department Federal University of Vi?osa Instituto de Física Gleb Wataghin Universidade Estadual de Campinas National Institute of Metrology Quality and Technology (Inmetro) Materials Metrology Division (DIMAT)

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