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Publisher's Note: "The dimensional evolution of structure and dynamics in hard sphere liquids" [J. Chem. Phys. 156, 134502 (2022)]. 出版人注:“硬球液体中结构和动力学的量纲演化”[J]。化学。物理学报，2004,18(2):444 - 444。
The Journal of chemical physics Pub Date : 2022-05-07 DOI: 10.1063/5.0095158
P. Charbonneau, Yi Hu, Joyjit Kundu, P. Morse
{"title":"Publisher's Note: \"The dimensional evolution of structure and dynamics in hard sphere liquids\" [J. Chem. Phys. 156, 134502 (2022)].","authors":"P. Charbonneau, Yi Hu, Joyjit Kundu, P. Morse","doi":"10.1063/5.0095158","DOIUrl":"https://doi.org/10.1063/5.0095158","url":null,"abstract":"","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129194450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI). 增量振动组态相互作用理论(iVCI)中体定义的比较。
The Journal of chemical physics Pub Date : 2022-05-07 DOI: 10.1063/5.0085082
Benjamin Schröder, G. Rauhut
{"title":"Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI).","authors":"Benjamin Schröder, G. Rauhut","doi":"10.1063/5.0085082","DOIUrl":"https://doi.org/10.1063/5.0085082","url":null,"abstract":"Within incremental vibrational configuration interaction theory (iVCI), the vibrational state energy is determined by means of a many-body expansion, i.e., it is a sum of terms of increasing order, which allow for an embarrassingly parallel evaluation. The convergence of this expansion depends strongly on the definition of the underlying bodies, which essentially decompose the correlation space into fragments. The different definitions considered here comprise mode-based bodies, excitation level-based bodies, and energy-based bodies. An analysis of the convergence behavior revealed that accounting for resonances within these definitions is mandatory and leads to a substantial improvement of the convergence, that is, the expansions can be truncated at lower orders. Benchmark calculations and systematic comparisons of the different body definitions for a small set of molecules, i.e., ketene, ethene, and diborane, have been conducted to study the overall performance of these iVCI implementations with respect to accuracy and central processing unit time.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"26 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132449240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
From atom-precise nanoclusters to superatom materials. 从原子精确的纳米团簇到超原子材料。
The Journal of chemical physics Pub Date : 2022-05-07 DOI: 10.1063/5.0095770
C. Aikens, Rongchao Jin, Xavier Roy, T. Tsukuda
{"title":"From atom-precise nanoclusters to superatom materials.","authors":"C. Aikens, Rongchao Jin, Xavier Roy, T. Tsukuda","doi":"10.1063/5.0095770","DOIUrl":"https://doi.org/10.1063/5.0095770","url":null,"abstract":"","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133482260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Erratum: "Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization" [J. Chem. Phys. 155, 161101 (2021)]. 勘误:“通过对氢诱导的超极化确定不对称氢化的对映选择性”[J]。化学。物理学报，2015,32(6):1158 - 1158。
The Journal of chemical physics Pub Date : 2022-05-07 DOI: 10.1063/5.0095041
Wenlong Jiang, Qiwei Peng, Huijun Sun, Qi Zhang, Chengda Huang, Shuohui Cao, Xinchang Wang, Zhong Chen
{"title":"Erratum: \"Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization\" [J. Chem. Phys. 155, 161101 (2021)].","authors":"Wenlong Jiang, Qiwei Peng, Huijun Sun, Qi Zhang, Chengda Huang, Shuohui Cao, Xinchang Wang, Zhong Chen","doi":"10.1063/5.0095041","DOIUrl":"https://doi.org/10.1063/5.0095041","url":null,"abstract":"","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"184 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123011469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atom typing using graph representation learning: How do models learn chemistry? 使用图表示学习的原子类型:模型如何学习化学?
The Journal of chemical physics Pub Date : 2022-05-05 DOI: 10.1063/5.0095008
Jun Zhang
{"title":"Atom typing using graph representation learning: How do models learn chemistry?","authors":"Jun Zhang","doi":"10.1063/5.0095008","DOIUrl":"https://doi.org/10.1063/5.0095008","url":null,"abstract":"Atom typing is the first step for simulating molecules using a force field. Automatic atom typing for an arbitrary molecule is often realized by rule-based algorithms, which have to manually encode rules for all types defined in this force field. These are time-consuming and force field-specific. In this study, a method that is independent of a specific force field based on graph representation learning is established for automatic atom typing. The topology adaptive graph convolution network (TAGCN) is found to be an optimal model. The model does not need manual enumeration of rules but can learn the rules just through training using typed molecules prepared during the development of a force field. The test on the CHARMM general force field gives a typing correctness of 91%. A systematic error of typing by TAGCN is its inability of distinguishing types in rings or acyclic chains. It originates from the fundamental structure of graph neural networks and can be fixed in a trivial way. More importantly, analysis of the rationalization processes of these models using layer-wise relation propagation reveals how TAGCN encodes rules learned during training. Our model is found to be able to type using the local chemical environments, in a way highly in accordance with chemists' intuition.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"36 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122660641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Infrared spectroscopy of ions and ionic clusters upon ionization of ethane in helium droplets. 氦液滴中乙烷电离时离子和离子团簇的红外光谱。
The Journal of chemical physics Pub Date : 2022-05-05 DOI: 10.1063/5.0091819
S. Erukala, A. Feinberg, C. J. Moon, M. Y. Choi, A. Vilesov
{"title":"Infrared spectroscopy of ions and ionic clusters upon ionization of ethane in helium droplets.","authors":"S. Erukala, A. Feinberg, C. J. Moon, M. Y. Choi, A. Vilesov","doi":"10.1063/5.0091819","DOIUrl":"https://doi.org/10.1063/5.0091819","url":null,"abstract":"Helium droplets are unique hosts for isolating diverse molecular ions for infrared spectroscopic experiments. Recently, it was found that electron impact ionization of ethylene clusters embedded in helium droplets produces diverse carbocations containing three and four carbon atoms, indicating effective ion-molecule reactions. In this work, similar experiments are reported but with the saturated hydrocarbon precursor of ethane. In distinction to ethylene, no characteristic bands of larger covalently bound carbocations were found, indicating inefficient ion-molecule reactions. Instead, the ionization in helium droplets leads to formation of weaker bound dimers, such as (C2H6)(C2H4)+, (C2H6)(C2H5)+, and (C2H6)(C2H6)+, as well as larger clusters containing several ethane molecules attached to C2H4 +, C2H5 +, and C2H6 + ionic cores. The spectra of larger clusters resemble those for neutral, neat ethane clusters. This work shows the utility of the helium droplets to study small ionic clusters at ultra-low temperatures.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123020902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Upper bound for permanent orientation of symmetric-top molecule induced by linearly polarized electric fields. 线极化电场诱导对称顶分子永久取向的上界。
The Journal of chemical physics Pub Date : 2022-05-05 DOI: 10.1063/5.0094115
Haojun Liang, Liang-You Peng
{"title":"Upper bound for permanent orientation of symmetric-top molecule induced by linearly polarized electric fields.","authors":"Haojun Liang, Liang-You Peng","doi":"10.1063/5.0094115","DOIUrl":"https://doi.org/10.1063/5.0094115","url":null,"abstract":"Many symmetric top molecules are among the most important polyatomic molecules. The orientation of a polyatomic molecule is a challenging task, which is at the heart of its quantum control and crucial for many subsequent applications in various fields. Most recent studies focus on the temporary orientation achieved via the quantum revivals. In this study, we reveal the underlying mechanism behind the observed permanent orientation and discuss strategies for a higher degree of permanent orientation. By a careful analysis of symmetry and unitary, it is possible to estimate an upper bound of ⟨⟨cosθ⟩⟩<(2-2)/4≈0.1464 for a molecule in its thermal equilibrium states using a linear field. We show that this bound can be reached for an oblate symmetric-top molecule in the high temperature limit. To demonstrate different possible schemes, we take CHCl3 as an example. Simply with designed microwave fields, one can permanently orient CHCl3 with a degree of ⟨cos θ⟩ ≈ 0.045. We show that this value can be significantly increased by adding one or more pump pulses.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"93 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125209206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Melamine self-assembly and dehydrogenation on Ag(111) studied by tip-enhanced Raman spectroscopy. 用尖端增强拉曼光谱研究三聚氰胺在Ag(111)上的自组装和脱氢。
The Journal of chemical physics Pub Date : 2022-05-05 DOI: 10.1063/5.0091353
Ping Zhang, Linjie Chen, Shaoxiang Sheng, Wenqi Hu, Huiru Liu, C. Ma, Zijia Liu, B. Feng, Peng Cheng, Yi-Qi Zhang, Lan Chen, Jin Zhao, Kehui Wu
{"title":"Melamine self-assembly and dehydrogenation on Ag(111) studied by tip-enhanced Raman spectroscopy.","authors":"Ping Zhang, Linjie Chen, Shaoxiang Sheng, Wenqi Hu, Huiru Liu, C. Ma, Zijia Liu, B. Feng, Peng Cheng, Yi-Qi Zhang, Lan Chen, Jin Zhao, Kehui Wu","doi":"10.1063/5.0091353","DOIUrl":"https://doi.org/10.1063/5.0091353","url":null,"abstract":"The adsorption and self-assembly structures of melamine molecules on an Ag(111) surface are studied by low temperature scanning tunneling microscopy (STM) combined with tip-enhanced Raman spectroscopy (TERS). Two ordered self-assembly phases of melamine molecules on Ag(111) were studied by STM and TERS, combining with first-principles simulations. The α-phase consists of flat-lying melamine molecules, while the β-phase consists of mixed up-standing/tilted melamine molecules. Moreover, dehydrogenation of melamine can be controlled by annealing the sample as well as by a tip-enhanced photo-catalytic effect. Our work demonstrates TERS as a powerful tool not only for investigating the configuration and vibration properties of molecules on a metal surface with high spatial resolution but also for manipulating the chemical reactions with tip and photo-induced effects.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129763048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Erratum: "Phase stability of colloidal mixtures of spheres and rods" [J. Chem. Phys. 154, 204906 (2021)]. 勘误:“球体和棒状胶体混合物的相稳定性”[J]。化学。物理学报，2004,26(6):559 - 564。
The Journal of chemical physics Pub Date : 2022-05-05 DOI: 10.1063/5.0097540
J. Opdam, D. Guu, M. P. M. Schelling, D. Aarts, R. Tuinier, M. Lettinga
{"title":"Erratum: \"Phase stability of colloidal mixtures of spheres and rods\" [J. Chem. Phys. 154, 204906 (2021)].","authors":"J. Opdam, D. Guu, M. P. M. Schelling, D. Aarts, R. Tuinier, M. Lettinga","doi":"10.1063/5.0097540","DOIUrl":"https://doi.org/10.1063/5.0097540","url":null,"abstract":"In this erratum we identify two corrections to two equations to our paper.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"265 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133961569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ionic mobility driven by correlated van der Waals and electrostatic forces. 由相关范德华力和静电力驱动的离子迁移率。
The Journal of chemical physics Pub Date : 2022-05-05 DOI: 10.1063/5.0088835
T. Samanta, D. Matyushov
{"title":"Ionic mobility driven by correlated van der Waals and electrostatic forces.","authors":"T. Samanta, D. Matyushov","doi":"10.1063/5.0088835","DOIUrl":"https://doi.org/10.1063/5.0088835","url":null,"abstract":"Classical theories of dielectric friction make two critical assumptions: (i) friction due to van der Waals (vdW) forces is described by hydrodynamic drag and is independent of the ionic charge and (ii) vdW and electrostatic forces are statistically independent. Both assumptions turn out to be incorrect when tested against simulations of anions and cations with varying charge magnitude dissolved in water. Both the vdW and electrostatic components of the force variance scale linearly with the ionic charge squared. The two components are strongly anticorrelated producing simple relations for the total force variance in terms of self-variances. The inverse diffusion constant scales linearly with the charge squared. Solvation asymmetry between cations and anions extends to linear transport coefficients.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"49 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134625693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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