Journal of Chemical Theory and Computation最新文献

{"title":"DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C14H30","authors":"Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman","doi":"10.1021/acs.jctc.4c00932","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00932","url":null,"abstract":"Hydrocarbons are ubiquitous as fuels, solvents, lubricants, and as the principal components of plastics and fibers, yet our ability to predict their dynamical properties is limited to force-field mechanics. Here, we report two machine-learned potential energy surfaces (PESs) for the linear 44-atom hydrocarbon C₁₄H₃₀ using an extensive data set of roughly 250,000 density functional theory (DFT) (B3LYP) energies for a large variety of configurations, obtained using MM3 direct-dynamics calculations at 500, 1000, and 2500 K. The surfaces, based on Permutationally Invariant Polynomials (PIPs) and using both a many-body expansion approach and a fragmented-basis approach, produce precise fits for energies and forces and also produce excellent out-of-sample agreement with direct DFT calculations for torsional and dihedral angle potentials. Going beyond precision, the PESs are used in molecular dynamics calculations that demonstrate the robustness of the PESs for a large range of conformations. The many-body PIPs PES, although more compute intensive than the fragmented-basis one, is directly transferable for other linear hydrocarbons.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142452106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient Parametrization of Transferable Atomic Cluster Expansion for Water","authors":"Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz","doi":"10.1021/acs.jctc.4c00802","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00802","url":null,"abstract":"We present a highly accurate and transferable parametrization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice phases and utilizing the active learning (AL) feature of the ACE-based D-optimality algorithm to select relevant liquid water configurations, bypassing computationally intensive ab initio molecular dynamics simulations. Our results demonstrate that the ACE descriptors enable a potential initially fitted solely on ice structures, which is later upfitted with few configurations of liquid, identified with AL to provide an excellent description of liquid water. The developed potential exhibits remarkable agreement with first-principles reference, accurately capturing various properties of liquid water, including structural characteristics such as pair correlation functions, covalent bonding profiles, and hydrogen bonding profiles, as well as dynamic properties like the vibrational density of states, diffusion coefficient, and thermodynamic properties such as the melting point of the ice Ih. Our research introduces a new and efficient sampling technique for machine learning potentials in water simulations while also presenting a transferable interatomic potential for water that reveals the accuracy of first-principles reference. This advancement not only enhances our understanding of the relationship between ice and liquid water at the atomic level but also opens up new avenues for studying complex aqueous systems.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142452081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host–Guest Interactions","authors":"Ekin Esme Bas, Karen Marlenne Garcia Alvarez, Andreas Schneemann, Thomas Heine, Dorothea Golze","doi":"10.1021/acs.jctc.4c01021","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c01021","url":null,"abstract":"Layered framework materials, a rapidly advancing class of porous materials, are composed of molecular components stitched together via covalent bonds and are usually synthesized through wet-chemical methods. Computational infrared (IR) and Raman spectra are among the most important characterization tools for this material class. Besides the <i>a priori</i> known spectra of the molecular building blocks and the solvent, they allow for <i>in situ</i> monitoring of the framework formation during synthesis. Therefore, they need to capture the additional peaks from host–guest interactions and the bands from emerging bonds between the molecular building blocks, verifying the successful synthesis of the desired material. In this work, we propose a robust computational framework based on <i>ab initio</i> molecular dynamics (AIMD), where we compute IR and Raman spectra from the time-correlation functions of dipole moments and polarizability tensors, respectively. As a case study, we apply our methodology to a covalent organic framework (COF) material, COF-1, and present its AIMD-computed IR and Raman spectra with and without 1,4-dioxane solvent molecules in its pores. To determine robust settings, we meticulously validate our model and explore how stacking disorder and different methods for computing dipole moments and polarizabilities affect IR and Raman intensities. Using our robust computational protocol, we achieve excellent agreement with experimental data. Furthermore, we illustrate how the computed spectra can be dissected into individual contributions from the solvent molecules, the molecular building blocks of COF-1, and the bonds connecting them.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142452080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simulation of Spin Chains with Off-Diagonal Coupling Using the Inchworm Method","authors":"Yixiao Sun, Geshuo Wang, Zhenning Cai","doi":"10.1021/acs.jctc.4c00864","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00864","url":null,"abstract":"We study the dynamical simulation of an open quantum spin chain with nearest neighboring coupling, where each spin in the chain is associated with a harmonic bath. This is an extension of our previous work (Wang, G.; Cai, Z. <i>J. Chem. Theory Comput.</i> <b>2023</b>, <i>19</i>, 8523–8540) by generalizing the application of the inchworm method and the technique of modular path integrals from diagonally coupled cases to off-diagonally coupled cases. Additionally, to reduce computational and memory cost in long time simulation, we apply tensor-train representation to efficiently represent the reduced density matrix of the spin chains, and employ the transfer tensor method (TTM) to avoid exponential growth of computational cost with respect to time. Abundant numerical experiments are performed to validate our method.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessing the Partial Hessian Approximation in QM/MM-Based Vibrational Analysis","authors":"Jonas Vester, Jógvan Magnus Haugaard Olsen","doi":"10.1021/acs.jctc.4c00882","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00882","url":null,"abstract":"The partial Hessian approximation is often used in vibrational analysis of quantum mechanics/molecular mechanics (QM/MM) systems because calculating the full Hessian matrix is computationally impractical. This approach aligns with the core concept of QM/MM, which focuses on the QM subsystem. Thus, using the partial Hessian approximation implies that the main interest is in the local vibrational modes of the QM subsystem. Here, we investigate the accuracy and applicability of the partial Hessian vibrational analysis (PHVA) approach as it is typically used within QM/MM, i.e., only the Hessian belonging to the QM subsystem is computed. We focus on solute–solvent systems with small, rigid solutes. To separate two of the major sources of errors, we perform two separate analyses. First, we study the effects of the partial Hessian approximation on local normal modes, harmonic frequencies, and harmonic IR and Raman intensities by comparing them to those obtained using full Hessians, where both partial and full Hessians are calculated at the QM level. Then, we quantify the errors introduced by QM/MM used with the PHVA by comparing normal modes, frequencies, and intensities obtained using partial Hessians calculated using a QM/MM-type embedding approach to those obtained using partial Hessians calculated at the QM level. Another aspect of the PHVA is the appearance of normal modes resembling the translation and rotation of the QM subsystem. These pseudotranslational and pseudorotational modes should be removed as they are collective vibrations of the atoms in the QM subsystem relative to a frozen MM subsystem and, thus, not well-described. We show that projecting out translation and rotation, usually done for systems in isolation, can adversely affect other normal modes. Instead, the pseudotranslational and pseudorotational modes can be identified and removed.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142451499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures","authors":"Calum Snowdon, Giuseppe M. J. Barca","doi":"10.1021/acs.jctc.4c00814","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00814","url":null,"abstract":"Second-order Møller–Plesset perturbation theory (MP2) using the Resolution of the Identity approximation (RI-MP2) is a widely used method for computing molecular energies beyond the Hartree–Fock mean-field approximation. However, its high computational cost and lack of efficient algorithms for modern supercomputing architectures limit its applicability to large molecules. In this paper, we present the first distributed-memory many-GPU RI-MP2 algorithm explicitly designed to utilize hundreds of GPU accelerators for every step of the computation. Our novel algorithm achieves near-peak performance on GPU-based supercomputers through the development of a distributed memory algorithm for forming RI-MP2 intermediate tensors with zero internode communication, except for a single &lt;i&gt;&lt;/i&gt;&lt;span style=\"color: inherit;\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"&gt;&lt;mi mathvariant=\"script\"&gt;O&lt;/mi&gt;&lt;mrow&gt;&lt;mo stretchy=\"false\"&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;mo stretchy=\"false\"&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;' role=\"presentation\" style=\"position: relative;\" tabindex=\"0\"&gt;&lt;nobr aria-hidden=\"true\"&gt;&lt;span style=\"width: 3.071em; display: inline-block;\"&gt;&lt;span style=\"display: inline-block; position: relative; width: 2.787em; height: 0px; font-size: 110%;\"&gt;&lt;span style=\"position: absolute; clip: rect(1.537em, 1002.73em, 2.901em, -999.997em); top: -2.554em; left: 0em;\"&gt;&lt;span&gt;&lt;span style=\"font-family: STIXMathJax_Script-italic;\"&gt;𝒪&lt;/span&gt;&lt;span&gt;&lt;span style=\"font-family: STIXMathJax_Main;\"&gt;(&lt;/span&gt;&lt;span&gt;&lt;span style=\"display: inline-block; position: relative; width: 1.423em; height: 0px;\"&gt;&lt;span style=\"position: absolute; clip: rect(3.185em, 1000.91em, 4.151em, -999.997em); top: -3.974em; left: 0em;\"&gt;&lt;span style=\"font-family: STIXMathJax_Normal-italic;\"&gt;𝑁&lt;span style=\"display: inline-block; overflow: hidden; height: 1px; width: 0.06em;\"&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=\"display: inline-block; width: 0px; height: 3.98em;\"&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=\"position: absolute; top: -4.315em; left: 0.969em;\"&gt;&lt;span style=\"font-size: 70.7%; font-family: STIXMathJax_Main;\"&gt;2&lt;/span&gt;&lt;span style=\"display: inline-block; width: 0px; height: 3.98em;\"&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=\"font-family: STIXMathJax_Main;\"&gt;)&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=\"display: inline-block; width: 0px; height: 2.56em;\"&gt;&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=\"display: inline-block; overflow: hidden; vertical-align: -0.247em; border-left: 0px solid; width: 0px; height: 1.253em;\"&gt;&lt;/span&gt;&lt;/span&gt;&lt;/nobr&gt;&lt;span role=\"presentation\"&gt;&lt;math display=\"inline\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;mi mathvariant=\"script\"&gt;O&lt;/mi&gt;&lt;mrow&gt;&lt;mo stretchy=\"false\"&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;mo stretchy=\"false\"&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;&lt;/span&gt;&lt;script type=\"math/mml\"&gt;&lt;math display=\"inline\"&gt;&lt;mi mathvariant=\"script\"&gt;O&lt;/mi&gt;&lt;mrow&gt;&lt;mo stretchy=\"false\"&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;mo stre","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Committor Guided Estimates of Molecular Transition Rates","authors":"Andrew R. Mitchell, Grant M. Rotskoff","doi":"10.1021/acs.jctc.4c00997","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00997","url":null,"abstract":"The probability that a configuration of a physical system reacts, or transitions from one metastable state to another, is quantified by the committor function. This function contains richly detailed mechanistic information about transition pathways, but a full parametrization of the committor requires the construction of a high-dimensional function, a generically challenging task. Recent efforts to leverage neural networks as a means to solve high-dimensional partial differential equations, often called “physics-informed” machine learning, have brought the committor into computational reach. Here, we build on the semigroup approach to learning the committor and assess its utility for predicting dynamical quantities such as transition rates. We show that a careful reframing of the objective function and improved adaptive sampling strategies provide highly accurate representations of the committor. Furthermore, by directly applying the Hill relation, we show that these committors provide accurate transition rates for molecular systems.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT","authors":"Manas Sharma, Marek Sierka","doi":"10.1021/acs.jctc.4c00819","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00819","url":null,"abstract":"This work presents a density functional theory (DFT)-based embedding technique for the calculation of optical gaps in ionic solids. The approach partitions the supercell of the ionic solid and embeds a small molecule-like cluster in a periodic environment using a cluster-in-periodic embedding method. The environment is treated with DFT, and its influence on the cluster is captured by a DFT-based embedding potential. The optical gap is estimated as the lowest singlet excitation energy of the embedded cluster, obtained using a wave function theory method: second-order approximate coupled-cluster singles and doubles (CC2), and a many-body perturbation theory method: GW approximation combined with the Bethe–Salpeter equation (GW/BSE). The calculated excitation energies are benchmarked against the periodic GW/BSE values, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) results, and experiments. Both CC2-in-DFT and GW/BSE-in-DFT deliver excitation energies that are in good agreement with experimental values for several ionic solids (MgO, CaO, LiF, NaF, KF, and LiCl) while incurring negligible computational costs. Notably, GW/BSE-in-DFT exhibits remarkable accuracy with a mean absolute error (MAE) of just 0.38 eV with respect to experiments, demonstrating the effectiveness of the embedding strategy. In addition, the versatility of the method is highlighted by investigating the optical gap of a 2D MgCl₂ system and the excitation energy of an oxygen vacancy in MgO, with results in good agreement with reported values.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142444362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Importance of Orbital Invariance in Quantifying Electron–Hole Separation and Exciton Size","authors":"John M. Herbert, Aniket Mandal","doi":"10.1021/acs.jctc.4c01085","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c01085","url":null,"abstract":"A fundamental tenet of quantum mechanics is that properties should be independent of representation. In self-consistent field methods such as density functional theory, this manifests as a requirement that properties be invariant with respect to unitary transformations of the occupied molecular orbitals and (separately) the unoccupied molecular orbitals. Various <i>ad hoc</i> measures of excited-state charge separation that are commonly used to analyze time-dependent density-functional calculations violate this requirement, as they are based on incoherent averages of excitation amplitudes rather than expectation values involving coherent superpositions. As a result, these metrics afford markedly different values in various common representations, including canonical molecular orbitals, Boys-localized orbitals, and natural orbitals. Numerical values can be unstable with respect to basis-set expansion and may afford nonsensical results in the presence of extremely diffuse basis functions. In contrast, metrics based on well-defined expectation values are stable, representation-invariant, and physically interpretable. Use of natural transition orbitals improves the stability of the incoherent averages, but numerical values can only be interpreted as expectation value in the absence of superposition. To satisfy this condition, the particle and hole density matrices must each be dominated by a single eigenvector so that the transition density is well described by a single pair of natural transition orbitals. Counterexamples are readily found where this is not the case. Our results suggest that <i>ad hoc</i> charge-transfer diagnostics should be replaced by rigorous expectation values, which are no more expensive to compute.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142440464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nondirect-Product Local Diabatic Representation with Smolyak Sparse Grids","authors":"Yujuan Xie, Yukun Yang, Xiaotong Zhu, Ahai Chen, Bing Gu","doi":"10.1021/acs.jctc.4c00673","DOIUrl":"https://doi.org/10.1021/acs.jctc.4c00673","url":null,"abstract":"Modeling nonadiabatic conical intersection dynamics is critical for understanding a wide range of photophysical, photochemical, and biological phenomena. Here we develop a nonadiabatic conical intersection wave packet dynamic method in the local diabatic representation using Smolyak sparse grids. Employing sparse grids avoids the direct-product grids in configuration space and alleviates the exponential scaling of computation costs with the molecular size. Numerical demonstrations are first performed for a two-dimensional vibronic model of pyrazine, where the results using sparse grids are in excellent agreement with those using direct-product grids, with sparse grids being much faster. Moreover, we demonstrate that for a four-dimensional pyrazine model, where direct-product grids are computationally infeasible, sparse grids can provide almost exact results. The sparse grid local diabatic representation method is further applied to a realistic model system of phenol photodissociation with much more complex potential energy surfaces; the results using sparse grids still agree very well with the direct-product grids. Finally, by combining with electronic structure calculations, we apply our method to the Shin–Metiu model without quasi-diabatization. The sparse grid and direct-product grid results are in good agreement, with the sparse grid computational cost being half of the full grid.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.5,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142440463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}