## Theoretical Modeling(理论建模)研究综述

Theoretical Modeling 理论建模 - Theoretical modeling of collector/evaporator with glass were developed to obtain the outlet air temperature, the operation performance of system and drying characteristics of lemon slices were investigated by experiment and theory.^{[1]}FindingsTwo generations (before and after 2001) of the EOF empirical literature are identified and characterized in terms of authors, journals, topics, methods, targets, relations to theoretical modeling and countries studied.

^{[2]}On the grounds of all this theoretical modeling, we estimate for low-intensity vaping (practiced by 80–90% of vapers) the emission of 6–210 (median 39.

^{[3]}By applying fs-TRXL to acetonitrile and a dye solution in acetonitrile, we demonstrate that different types of molecular motions around photoaligned molecules can be resolved selectively, even without any theoretical modeling, based on the anisotropy of two-dimensional scattering patterns and extra structural information contained in the q-space scattering data.

^{[4]}However, theoretical modeling from first principles poses a challenge for efficient virtual screening of potential candidates.

^{[5]}The frontiers in HEMs has been reviewed and highlighted, presenting the recent research on the fundamental understanding and theoretical modeling of the composition–processing– microstructures–properties–performance relationship of HEMs, possessing tailorable properties that far surpass their conventional alloys, such as high strength, ductility, ultrahigh melting, electrical and thermal conductivities, corrosion resistance, oxidation resistance, fatigue, and wear resistance.

^{[6]}The structure and the working principle of the proposed ZPPMSS-VFPC are introduced, and the theoretical modeling and the fuzzy cascade controller design of the system are exhibited.

^{[7]}A high-quality factor (Q-factor) LiNbO3/Metglas shear mode ME structure is then investigated by theoretical modeling of both piezomagnetic and piezoelectric layers.

^{[8]}Methods used to achieve the set objectives: theoretical modeling, the survey method, methods for statistical data analysis.

^{[9]}Here, we show theoretical modeling of V 3O 5 phonon spectrum and experiment.

^{[10]}The ODF analysis, verified by theoretical modeling, showed that under plane-strain conditions cracks prefer to propagate through areas strongly offset by the high symmetry.

^{[11]}A prototype for laboratory was built of 3 stages to validate the theoretical modeling and a very good agreement was obtained.

^{[12]}The key geometrical parameters of the VREH were investigated to obtain the optimal energy harvesting performance by the theoretical modeling and the finite-element analysis.

^{[13]}In this review, the recent progress on the theoretical modeling of ECE in ferroelectric and antiferroelectric materials are introduced, which mainly focuses on the phase field modeling and first-principles based effective Hamiltonian method.

^{[14]}The error between theoretical modeling and experimental data did not exceed 5%.

^{[15]}Based on theoretical modeling, the distributions of current density and temperature in sludge cake were obtained.

^{[16]}The techniques discussed in this review include methods of fabrication and growth, stressor layer growth, alternate materials, theoretical modeling, and device integration.

^{[17]}We use a self-consistent perturbative analysis of the effects of relevant theoretical parameters on primordial nucleosynthesis, including variations of nature’s fundamental constants, to explore the problem and its possible solutions, in the context of the latest observations and theoretical modeling.

^{[18]}Its results may be useful both for theoretical modeling the short wind wave spectra, and for developing the methods for remote monitoring of the ocean.

^{[19]}Herein, guided by theoretical modeling, an effective tactic for realizing water‐resistant Li anode by implementing a wax‐assisted transfer protocol is reported to passivate the Li surface with an inert high‐quality chemical vapor deposition (CVD) graphene layer.

^{[20]}We provide a brief review of the main projects devoted to the results of theoretical modeling and experimental studies of the manifestations of exocometary activity.

^{[21]}Results suggest that specific personality typologies may be more prone to perceptions of social presence, thus calling for an extension of our theoretical modeling of the construct.

^{[22]}Theoretical modeling and experimental measurement of energy dissipation in friction may be a main direction for future study of superlubricity.

^{[23]}The experimental studies on the changes of diffraction mode distances with respect to the applied strains agree well with the finite-difference time-domain (FDTD) theoretical modeling.

^{[24]}It can be found that the research conclusions here can be helpful to the perfection of theoretical modeling and has certain guiding value for practical engineering.

^{[25]}In order to understand the process better, in this work, theoretical modeling and smart powder-bed experiments were designed to explain the impact on the track dimensions based on the previously built tracks and layers.

^{[26]}Combining ab initio simulations and theoretical modelings, a sodium-modulated Peierls-like transition mechanism is then proposed for the bonding formation of metal ion dimers.

^{[27]}The tunneling spectra agree very well with the results of theoretical modeling that includes the full details of the TLG tight-binding model and accounts for a quantum-dot-like potential profile formed electrostatically under the scanning tunneling microscope tip.

^{[28]}Here, we have adopted advanced encapsulation methods to study bundled actin filaments in GUVs and compare our results with theoretical modeling.

^{[29]}In this paper, the cable-saddle interactions are therefore studied by means of theoretical modeling and experimental verification.

^{[30]}The theoretical modeling of a functionally graded (FG) graphene nanoplatelet (GPL)-reinforced assembled beam–plate structure resting on elastic supports is presented for the first time, and its free vibration analysis is performed.

^{[31]}During the past few years, significant progress has been demonstrated, started from theoretical modeling to actual application.

^{[32]}Additionally, theoretical modeling is performed.

^{[33]}By experiments, numerical simulations, and theoretical modeling, we investigate water solidification and its dynamical coupling with (turbulent) convective flows.

^{[34]}Within the framework of the purpose of the study, the manifestations of the trap of electronization and digitalization of Russian higher education were analyzed on the basis of sociological data, and the theoretical modeling of the process of adaptation of educational agents to the institution of digitalization was carried out.

^{[35]}These measurements, combined with theoretical modeling, suggest a substantial variability in the elongation rate of individual RNA polymerase molecules.

^{[36]}In theoretical modeling, mechanical relation between wind load and registration displacement is formulated in pure lateral and vertical loading by finite element analysis.

^{[37]}Theoretical modeling, constrained by the parameters of the primate oculomotor system, supports this hypothesis by accounting for the amplitude as well as the statistics of the motion.

^{[38]}In this paper, this theoretical modeling, numerical simulations, and experimental results on the reconfigurable PSR with arbitrary beam splitting ratio is proposed for the silicon on insulator (SOI) platform.

^{[39]}The fouling propensity of the IEMs was depicted by the determination of the Gibbs energy barrier of based-on the Classical Nucleation along with the Theoretical modeling of heterogeneous nucleation as a function of electrochemical (contact angle, permittivity, charge density) and morphological (roughness) membrane properties validated by CaCO3 precipitation.

^{[40]}

建立了玻璃收集器/蒸发器的理论模型，获得了出口空气温度，通过实验和理论研究了系统的运行性能和柠檬片的干燥特性。

^{[1]}发现两代（2001 年之前和之后）的 EOF 实证文献在作者、期刊、主题、方法、目标、与理论模型的关系和所研究的国家方面进行了识别和表征。

^{[2]}基于所有这些理论模型，我们估计低强度电子烟（80-90% 的电子烟用户使用）的排放量为 6-210（中位数为 39.

^{[3]}通过将 fs-TRXL 应用于乙腈和乙腈中的染料溶液，我们证明了基于二维散射图案的各向异性和额外的结构信息，即使没有任何理论建模，也可以选择性地解析光排列分子周围的不同类型的分子运动包含在 q 空间散射数据中。

^{[4]}然而，基于第一原理的理论建模对潜在候选人的有效虚拟筛选提出了挑战。

^{[5]}回顾并强调了 HEM 的前沿，展示了最近对 HEM 的成分-加工-微观结构-性能-性能关系的基本理解和理论建模的研究，具有远超常规合金的可定制性能，例如高强度、延展性、超高熔点、导电和导热性、耐腐蚀性、抗氧化性、疲劳性和耐磨性。

^{[6]}介绍了所提出的ZPPMSS-VFPC的结构和工作原理，展示了系统的理论建模和模糊串级控制器设计。

^{[7]}然后通过压磁层和压电层的理论建模研究高质量因子（Q 因子）LiNbO3/Metglas 剪切模式 ME 结构。

^{[8]}用于实现既定目标的方法：理论建模、调查方法、统计数据分析方法。

^{[9]}在这里，我们展示了 V 3O 5 声子光谱的理论模型和实验。

^{[10]}通过理论模型验证的 ODF 分析表明，在平面应变条件下，裂纹更倾向于通过高度对称性强烈抵消的区域传播。

^{[11]}建立了一个实验室原型，分为 3 个阶段来验证理论模型，并获得了很好的一致性。

^{[12]}通过理论建模和有限元分析，研究了 VREH 的关键几何参数，以获得最佳的能量收集性能。

^{[13]}本文介绍了铁电和反铁电材料中ECE理论建模的最新进展，主要集中在相场建模和基于第一性原理的有效哈密顿方法上。

^{[14]}理论模型与实验数据的误差不超过5%。

^{[15]}在理论建模的基础上，得到了污泥饼中电流密度和温度的分布。

^{[16]}本综述中讨论的技术包括制造和生长方法、应力层生长、替代材料、理论建模和器件集成。

^{[17]}我们使用自洽微扰分析相关理论参数对原始核合成的影响，包括自然基本常数的变化，以在最新观察和理论建模的背景下探索问题及其可能的解决方案。

^{[18]}其结果可能对短风波谱的理论建模和开发海洋远程监测方法都有用。

^{[19]}在此，在理论模型的指导下，报道了一种通过实施蜡辅助转移协议来实现防水锂负极的有效策略，即用惰性高质量化学气相沉积（CVD）石墨烯层钝化锂表面。

^{[20]}我们简要回顾了致力于外星活动表现的理论建模和实验研究结果的主要项目。

^{[21]}结果表明，特定的人格类型可能更容易感知社会存在，因此需要扩展我们对结构的理论模型。

^{[22]}摩擦能量耗散的理论建模和实验测量可能是未来超润滑研究的主要方向。

^{[23]}衍射模式距离相对于施加应变的变化的实验研究与有限差分时域（FDTD）理论模型非常吻合。

^{[24]}可以发现，这里的研究结论有助于理论建模的完善，对实际工程具有一定的指导价值。

^{[25]}为了更好地理解这一过程，在这项工作中，设计了理论建模和智能粉末床实验，以根据先前建造的轨道和层来解释对轨道尺寸的影响。

^{[26]}然后结合从头算模拟和理论建模，提出了一种钠调制的类 Peierls 转变机制，用于金属离子二聚体的键合形成。

^{[27]}隧道光谱与理论建模的结果非常吻合，包括 TLG 紧束缚模型的全部细节，并解释了在扫描隧道显微镜尖端下静电形成的量子点状电位分布。

^{[28]}在这里，我们采用了先进的封装方法来研究 GUV 中成束的肌动蛋白丝，并将我们的结果与理论模型进行比较。

^{[29]}因此，本文通过理论建模和实验验证的方式研究了索鞍相互作用。

^{[30]}首次提出了功能梯度（FG）石墨烯纳米片（GPL）增强的基于弹性支撑的组装梁板结构的理论建模，并对其进行了自由振动分析。

^{[31]}在过去的几年中，从理论建模到实际应用，取得了显着进展。

^{[32]}此外，还进行了理论建模。

^{[33]}通过实验、数值模拟和理论建模，我们研究了水的凝固及其与（湍流）对流的动态耦合。

^{[34]}在研究目的框架内，基于社会学数据分析了俄罗斯高等教育电子化和数字化陷阱的表现形式，建立了教育主体适应数字化制度过程的理论模型。执行。

^{[35]}这些测量与理论模型相结合，表明单个 RNA 聚合酶分子的延伸率存在很大差异。

^{[36]}在理论建模中，风荷载和配准位移之间的力学关系是通过有限元分析在纯横向和垂直荷载下制定的。

^{[37]}受灵长类动眼神经系统参数约束的理论建模通过考虑幅度以及运动的统计数据来支持这一假设。

^{[38]}本文针对绝缘体上硅 (SOI) 平台提出了具有任意分束比的可重构 PSR 的理论建模、数值模拟和实验结果。

^{[39]}IEM 的结垢倾向通过基于经典成核的吉布斯能垒的确定以及作为电化学（接触角、介电常数、电荷密度）和形态（粗糙度）函数的异质成核的理论建模来描述通过 CaCO3 沉淀验证的膜特性。

^{[40]}

## density functional theory 密度泛函理论

The BZC-MIP interactions were studied by computer-aided theoretical modeling by means of density functional theory (DFT) calculations.^{[1]}Theoretical modeling using Density Functional Theory computations with Polarizable Continuum Model calculations confirms that Ca2+-binding sites of α-PA are well protected against exchange of Ca2+ for Sr2+ regardless of coordination number of Sr2+, solvent exposure or rigidity of sites.

^{[2]}Using spectroscopic imaging with the scanning tunneling microscope, complemented with machine learning, density functional theory and theoretical modeling, we probe the local electronic states in Pr2Ir2O7 and find an electronic phase separation.

^{[3]}Additionally, we discuss the origin of giant optical activity observed in (R-/S-MBA) 2 CuCl 4 through theoretical modeling based on density functional theory (DFT) and demonstrate highly efficient second harmonic generation (SHG) in these samples.

^{[4]}Theoretical modeling of the geometry and electronic structure of imidacloprid in aqueous solution was performed using density functional theory (DFT) calculation.

^{[5]}In this work, we resolve a long-standing issue concerning the local structure of molten MgCl2 by employing a multimodal approach, including X-ray scattering and Raman spectroscopy, along with the theoretical modeling of the experimental spectra based on ab initio molecular dynamics (AIMD) simulations utilizing several density functional theory (DFT) methods.

^{[6]}Additionally, we discuss the origin of giant optical activity observed in (R-/S-MBA) 2 CuCl 4 through theoretical modeling based on density functional theory (DFT) and demonstrate highly efficient second harmonic generation (SHG) in these samples.

^{[7]}We illustrate the complex relationship between the lattice strain and the modulated thermopower by investigating the electronic structure and cross-plane transport properties of substrate strained [001] Si/Ge superlattices (SLs) with two independent theoretical modeling approaches: first-principles density functional theory and the analytical Kronig–Penny model in combination with the semi-classical Boltzmann transport equation.

^{[8]}Theoretical modeling based on density functional theory (DFT) calculations using B3LYP/6311G++ functional were performed to assess the formation of the salicylic acid/MXene complex.

^{[9]}

BZC-MIP 相互作用通过计算机辅助理论建模通过密度泛函理论 (DFT) 计算进行了研究。

^{[1]}使用密度泛函理论计算和极化连续模型计算的理论建模证实，无论 Sr2+ 的配位数、溶剂暴露或位点的刚性如何，α-PA 的 Ca2+ 结合位点都可以很好地防止 Ca2+ 与 Sr2+ 交换。

^{[2]}nan

^{[3]}nan

^{[4]}nan

^{[5]}nan

^{[6]}nan

^{[7]}nan

^{[8]}nan

^{[9]}

## second harmonic generation 二次谐波产生

We use second harmonic generation spectroscopy, molecular dynamics simulation, and theoretical modeling to study the response of the neat liquid water-air interface to changes in the potential of an external electrode positioned above the liquid.^{[1]}

我们使用二次谐波产生光谱、分子动力学 模拟和理论建模来研究纯液体的响应 外电极电位变化的水-空气界面 位于液体上方。

^{[1]}

## Combining Theoretical Modeling 结合理论建模

Herein, we report on the performance of niobium (Nb) doped rutile titanium oxide (TiO2) as a novel EAOP catalytic material, combining theoretical modeling with experimental synthesis and characterization.^{[1]}Herein, we report on the performance of niobium (Nb) doped rutile titanium oxide (TiO2) as a novel EAOP catalytic material, combining theoretical modeling with experimental synthesis and characterization.

^{[2]}By combining theoretical modeling with single-cell measurements of viral copy number and gene expression, we find that, instead of hindering lambda’s decision, replication facilitates it.

^{[3]}Combining theoretical modeling with in vitro observations, we investigate the collective spreading behavior of colonies of human cancer cells (T24).

^{[4]}By combining theoretical modeling with experimentation, we show that streams emerge from the interaction of the hindbrain neural crest and the neighboring epibranchial placodal tissues, without the need for a pre-existing guidance cue.

^{[5]}

在此，我们将理论建模与实验合成和表征相结合，报告了铌 (Nb) 掺杂的金红石氧化钛 (TiO2) 作为新型 EAOP 催化材料的性能。

^{[1]}在此，我们将理论建模与实验合成和表征相结合，报告了铌 (Nb) 掺杂的金红石氧化钛 (TiO2) 作为新型 EAOP 催化材料的性能。

^{[2]}nan

^{[3]}nan

^{[4]}nan

^{[5]}

## Provide Theoretical Modeling 提供理论建模

We provide theoretical modeling of each mechanical drivetrains and characterization of positive stiffness modulation (range and speed) and negative stiffness with corresponding power consumption experimentally.^{[1]}We first provide theoretical modeling for a given route to reveal how its end-to-end security/QoS performance is related to the transmitting power of legitimate nodes along the route and the jamming power of jammers in the network.

^{[2]}We first provide theoretical modeling for the instantaneous/average covert rate when the system works solely under the FD mode or HD mode, and then explore the corresponding optimal transmit power control of relay for the covert rate maximization.

^{[3]}For a pair of source and destination, we first provide theoretical modeling to reveal how the transmission security performance of a given route is related to the jamming power of jammers in the IoT.

^{[4]}We first provide theoretical modeling for the index of secrecy energy efficiency (SEE) and formulate the optimal precoding design for SEE maximization (SEEM) as a high-dimensional non-convex programming problem.

^{[5]}

我们通过实验提供了每个机械传动系统的理论建模和正刚度调制（范围和速度）和负刚度的表征以及相应的功耗。

^{[1]}我们首先为给定路由提供理论模型，以揭示其端到端安全/QoS性能如何与沿途合法节点的传输功率和网络中干扰器的干扰功率相关。

^{[2]}nan

^{[3]}nan

^{[4]}nan

^{[5]}

## My Theoretical Modeling 我的理论建模

Our theoretical modeling of bandgap energy versus alloy composition, Egx , in these respective alloys have yielded trends and bowing parameters in excellent agreement with the available PL data (i.^{[1]}Our theoretical modeling is supported by experiments where the biointerface is represented by a glass substrate with deposited BSA and protein layers.

^{[2]}Our theoretical modeling reveals that this uniaxial TDM originates from broken rotational symmetry in the quantum ring geometries.

^{[3]}Our