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Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141770
Lubos Mitas
{"title":"Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies","authors":"Lubos Mitas","doi":"10.1016/j.cplett.2024.141770","DOIUrl":"10.1016/j.cplett.2024.141770","url":null,"abstract":"<div><div>We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number <span><math><mi>Z</mi></math></span>. We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing <span><math><mi>Z</mi></math></span>. This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141770"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical insights on the effect of the axial-histidine’s structure on the CO, NO ligation to the Ferrous-Heme
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141803
Saeid Andisheh , Fatemeh Fateminasab , Reza Omidyan
{"title":"Theoretical insights on the effect of the axial-histidine’s structure on the CO, NO ligation to the Ferrous-Heme","authors":"Saeid Andisheh ,&nbsp;Fatemeh Fateminasab ,&nbsp;Reza Omidyan","doi":"10.1016/j.cplett.2024.141803","DOIUrl":"10.1016/j.cplett.2024.141803","url":null,"abstract":"<div><div>High-level Density functional theory (DFT) has been employed to investigate the impact of substitutions onto the imidazole (IM) ring, mimicking the effect of the substituted axial histidine on the bonding of the CO and NO ligands with Ferrous-Heme. It has been predicted that the CO and NO bonding to Heme is sensitive to the nature of substitution groups. Also, it has been predicted that in contrast to electron-donating substitutions on the IM ring, the electron-withdrawing groups have mainly a stabilization effect (though slightly) on the bonding of CO and NO to Heme.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141803"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comment on “Formation of silyl metal hydride, HMnSiH3 and silylidyne, H3ReSiH in the activation of silane by manganese and rhenium atoms”
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141777
Igor Reva
{"title":"Comment on “Formation of silyl metal hydride, HMnSiH3 and silylidyne, H3ReSiH in the activation of silane by manganese and rhenium atoms”","authors":"Igor Reva","doi":"10.1016/j.cplett.2024.141777","DOIUrl":"10.1016/j.cplett.2024.141777","url":null,"abstract":"<div><div>In a recent publication [<em>Chem. Phys. Lett.</em> <strong>2024,</strong> <em>836</em>, 141023], Yang, Zhao, and Wang report reactions of silane molecules with laser ablated manganese or rhenium atoms trapped in cryogenic argon matrices. The samples containing matrix-isolated metal atoms and silane were exposed to UV light, and the photoproducts were identified experimentally by infrared spectroscopy. The interpretation of experiments was assisted by quantum chemical calculations of infrared spectra and potential energy surfaces of the studied systems. In this Comment, an alternative assignment of the photoproduct formed between silane and rhenium atoms is presented and justified.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141777"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Facile construction of functionalized covalent organic framework-ionic liquid composites for CO2 capture and utilization
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141820
Lingchang Jiang , Haitao Zhou , Wenting Wang , Yanpeng Wu , Hao Ren
{"title":"Facile construction of functionalized covalent organic framework-ionic liquid composites for CO2 capture and utilization","authors":"Lingchang Jiang ,&nbsp;Haitao Zhou ,&nbsp;Wenting Wang ,&nbsp;Yanpeng Wu ,&nbsp;Hao Ren","doi":"10.1016/j.cplett.2024.141820","DOIUrl":"10.1016/j.cplett.2024.141820","url":null,"abstract":"<div><div>The conversion and utilization of CO<sub>2</sub> are considered an appealing approach to address the greenhouse effect arising from excessive atmospheric CO<sub>2</sub> content. Here we present a facile construction of covalent organic framework-ionic liquid (COF-IL) composites under ambient conditions for conversion of CO<sub>2</sub> and epoxide into cyclic carbonate. The prepared composites feature decent CO<sub>2</sub> capture ability and reveal good catalytic performance and cycle stability with a yield of exceeding 95 % after five cycles. Therefore, we demonstrate a convenient method to synthesize functionalized heterogeneous catalyst for the conversion of CO<sub>2</sub> into high-valued chemical and thus a promising CO<sub>2</sub> resource utilization strategy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141820"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Aromaticity and substitution effect of the mono-boron-nitrogen-replaced analogues of cyclo[18]carbon
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141816
Xiaoyu Cheng , Chuanzhi Sun , Xueli Cheng
{"title":"Aromaticity and substitution effect of the mono-boron-nitrogen-replaced analogues of cyclo[18]carbon","authors":"Xiaoyu Cheng ,&nbsp;Chuanzhi Sun ,&nbsp;Xueli Cheng","doi":"10.1016/j.cplett.2024.141816","DOIUrl":"10.1016/j.cplett.2024.141816","url":null,"abstract":"<div><div>The geometrical structures and relative stability of 9 monocyclic BNC<sub>16</sub>, which are analogues of cyclo[18]carbon, were investigated at ωB97X-D/def2-TZVP level, the electron delocalization was considered by the localized orbital locator purely contributed by π electrons (LOL-π) analysis and the interaction region indicator (IRI) analysis, and the π bonding electrons distributed on each atom were quantified. The nucleophilic and electrophilic sites were predicted by the orbital-weighted dual descriptor. The pronounced aromaticity and the high delocalization of π electrons were demonstrated by the <em>iso</em>-chemical shielding surface (ICSS), and were further confirmed by their large I<sub>ring</sub> indices and the AV1245 values.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141816"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Testing the reality of F··F halogen bonds
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141822
Steve Scheiner
{"title":"Testing the reality of F··F halogen bonds","authors":"Steve Scheiner","doi":"10.1016/j.cplett.2024.141822","DOIUrl":"10.1016/j.cplett.2024.141822","url":null,"abstract":"<div><div>Crystal structures show F atoms of neighboring molecules sitting close to one another and are presumed to help stabilize the crystal via halogen bonds. The possibility of such F··F halogen bonds is tested via DFT calculations that consider first the actual crystal geometry, and then proceed to a more general set of systems without the constraints of the packing forces within the crystal. It is shown that these F··F contacts offer little if any in the way of stabilization, and should not be categorized as halogen bonds.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141822"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New insights into the recognition and sensing mechanism of a CN– fluorescent probe: A theoretical study
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141804
Honglin Gao , Yinhua Ma , Chunyang Li , Li Che , Jianyong Liu
{"title":"New insights into the recognition and sensing mechanism of a CN– fluorescent probe: A theoretical study","authors":"Honglin Gao ,&nbsp;Yinhua Ma ,&nbsp;Chunyang Li ,&nbsp;Li Che ,&nbsp;Jianyong Liu","doi":"10.1016/j.cplett.2024.141804","DOIUrl":"10.1016/j.cplett.2024.141804","url":null,"abstract":"<div><div>The recognition and sensing mechanism of the fluorescence probe AHAM for cyanide ions (CN<sup>–</sup>) detection have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Through isomer calculations and boltzmann distribution analysis, we identified the reasonable structure for probe AHAM, which differs from the structure proposed in previous studies. We further confirmed that the reaction site between AHAM and CN<sup>–</sup> is the hydrogen atom in the NH<sub>2</sub> unit, rather than the hydrogen atom in the OH unit. For the probe AHAM, the excited state results indicate that the single fluorescence emission is attributed to the excited state intramolecular proton transfer (ESIPT) process and AHAM-Keto emission. The experimentally observed weak fluorescence for AHAM is caused by the twisted intramolecular charge transfer (TICT) process of AHAM-Keto in the S<sub>1</sub> state. Upon the addition of CN<sup>–</sup>, the solution exhibits turn-on fluorescence with the appearance of dual emission bands. Potential energy curves (PECs) calculations suggest that these dual emission bands correspond to emissions from AHAM-CN<sup>–</sup>-Enol and AHAM-CN<sup>–</sup>-Keto, respectively. The turn-on fluorescence is due to the inhibition of the TICT process. Moreover, we further investigated the ’off–on-off’ phenomenon observed during CN<sup>–</sup> detection when TFA is added. The binding energy results illustrate that the reverse mechanism is due to the higher affinity of TFA compared to AHAM for CN<sup>–</sup> detection.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141804"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Constru of lignin model molecule based on deep learning and infrared spectroscopy
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2025.141934
Cong Xu , Hao-Dong Liu , Ting Lu , Rui Guo , Guang-Yue Li , Hang Zhang
{"title":"Constru of lignin model molecule based on deep learning and infrared spectroscopy","authors":"Cong Xu ,&nbsp;Hao-Dong Liu ,&nbsp;Ting Lu ,&nbsp;Rui Guo ,&nbsp;Guang-Yue Li ,&nbsp;Hang Zhang","doi":"10.1016/j.cplett.2025.141934","DOIUrl":"10.1016/j.cplett.2025.141934","url":null,"abstract":"<div><div>A deep learning-based approach, LigninGen, is presented for the construction of model molecules for lignin. It is able to accurately predict the molecular structure of experimental lignin samples through multi-stage pretraining and zero-shot prediction. The model combines the results of IR, <sup>13</sup>C NMR, and ultimate analysis, and the structural characteristics of the model molecules are highly consistent with the experimental data. Moreover, LigninGen utilizes SELFIES encoding to directly generate the 3D coordinates of the molecules, which is a more realistic reflection of the amorphous structure of lignin compared to the traditional methods.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141934"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143279800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unexpected Enhanced acidity of Diborane-Nitrogen Base complexes
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141782
Manuel Yáñez , Otilia Mó , M.Merced Montero-Campillo , Ibon Alkorta , José Elguero
{"title":"Unexpected Enhanced acidity of Diborane-Nitrogen Base complexes","authors":"Manuel Yáñez ,&nbsp;Otilia Mó ,&nbsp;M.Merced Montero-Campillo ,&nbsp;Ibon Alkorta ,&nbsp;José Elguero","doi":"10.1016/j.cplett.2024.141782","DOIUrl":"10.1016/j.cplett.2024.141782","url":null,"abstract":"<div><div>The effect that borane and diborane have on the structure and acidity of various N-bases was analyzed using G4 ab-initio calculations. Although diborane is expected to be a stronger Lewis acid than borane, its interaction with N-bases is weaker due to the loss of one of its (3c,2e) bonds. Surprisingly, however, diborane has a significantly greater effect on the intrinsic acidity of these bases than borane. Upon deprotonation of the base, the interaction strength increases by a factor of 10 with diborane and only 3 with borane, as both the B–N and BH<sub>3</sub>···BH<sub>3</sub> interactions are reinforced in diborane.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141782"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A cold and controlled lithium beam for reaction dynamics studies
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141781
Xin Wang , Jiayue Li , Lan Liu , Yue Xiao , Zhengkuai Li , Tao Wang , Yu Robert Sun , Tiangang Yang
{"title":"A cold and controlled lithium beam for reaction dynamics studies","authors":"Xin Wang ,&nbsp;Jiayue Li ,&nbsp;Lan Liu ,&nbsp;Yue Xiao ,&nbsp;Zhengkuai Li ,&nbsp;Tao Wang ,&nbsp;Yu Robert Sun ,&nbsp;Tiangang Yang","doi":"10.1016/j.cplett.2024.141781","DOIUrl":"10.1016/j.cplett.2024.141781","url":null,"abstract":"<div><div>This paper presents a method for preparing a cold and slowed atomic beam of <sup>7</sup>Li. By adjusting the laser’s detuning and the magnetic field of a custom-built Zeeman slower, we achieve a velocity-selected atomic beam of <sup>7</sup>Li from 53 m/s to 544 m/s. Simulations demonstrate the potential to separate the decelerated beam through deflection experiments. Subsequently, the atoms are cooled to 22 mK in a Magneto-Optical Trap. We also demonstrate the ability to generate a pulsed, lower-speed atomic beam from 7 m/s to 67 m/s through simulation. This atomic beam is essential for exploring reaction dynamics at low temperatures.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141781"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","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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