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IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
Mi Zhang, Hua Hou and Baoshan Wang*, 
{"title":"","authors":"Mi Zhang, Hua Hou and Baoshan Wang*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03019","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/jxv129i030_1966075","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
Yating Shang, Rahimi Hajar, Xinyue Jiang and Yuqun Xie*, 
{"title":"","authors":"Yating Shang, Rahimi Hajar, Xinyue Jiang and Yuqun Xie*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03699","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
Mengyuan Wu, Yixuan An, Xiangling Hou and Feiwu Chen*, 
{"title":"","authors":"Mengyuan Wu, Yixuan An, Xiangling Hou and Feiwu Chen*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03714","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
Emma F. Gubbins, Ziqing Xiong, Rebecca G. Lynch, Blake Hance, Steven J. Sibener and Mary Jane Shultz*, 
{"title":"","authors":"Emma F. Gubbins, Ziqing Xiong, Rebecca G. Lynch, Blake Hance, Steven J. Sibener and Mary Jane Shultz*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c06453","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Studying Pure CH4 and the Interaction of CH4 and H2O in Interstellar Ice Analogues with On-Resonance Infrared Irradiation. 用共振红外辐射研究星际冰类似物中纯CH4及CH4与H2O的相互作用。
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31 Epub Date: 2025-07-18 DOI: 10.1021/acs.jpca.5c03186
Johanna G M Schrauwen, Herma M Cuppen, Sergio Ioppolo, Britta Redlich
{"title":"Studying Pure CH<sub>4</sub> and the Interaction of CH<sub>4</sub> and H<sub>2</sub>O in Interstellar Ice Analogues with On-Resonance Infrared Irradiation.","authors":"Johanna G M Schrauwen, Herma M Cuppen, Sergio Ioppolo, Britta Redlich","doi":"10.1021/acs.jpca.5c03186","DOIUrl":"10.1021/acs.jpca.5c03186","url":null,"abstract":"<p><p>Methane in the solid state is often studied in interaction with water, either as clathrate hydrates or as interstellar ice in a water-rich ice environment. Using free-electron laser infrared irradiation, we studied the interaction between CH<sub>4</sub> and H<sub>2</sub>O through energy dissipation after on-resonance vibrational excitation. The observed changes in the ice structure are largely independent of the vibrational mode excited and suggest an energy-dissipation-induced local heating of the ice. Local heating results in desorption for the two pure crystalline phases of CH<sub>4</sub>, a phase transition to phase II for metastable CH<sub>4</sub> and a 1:10 H<sub>2</sub>O:CH<sub>4</sub> mixture, and segregation for the 1:1 and 1:5 H<sub>2</sub>O:CH<sub>4</sub> ice mixtures. Local heating only occurs when the infrared irradiation is on resonance with a vibrational mode of the system in the case of the pure CH<sub>4</sub> ices, suggesting that a sufficient absorption cross section is required to convert the on-resonance vibrational energy into general heating.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6883-6895"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its Application. 化学结构数据集自动构建的分层分子编辑器及其应用。
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31 Epub Date: 2025-07-19 DOI: 10.1021/acs.jpca.5c02132
Hexiang Qi, Yangqiu Liu, Xiaofan Shi, Zhewei Li, Ming Lei
{"title":"Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its Application.","authors":"Hexiang Qi, Yangqiu Liu, Xiaofan Shi, Zhewei Li, Ming Lei","doi":"10.1021/acs.jpca.5c02132","DOIUrl":"10.1021/acs.jpca.5c02132","url":null,"abstract":"<p><p>Herein, the layered molecular editor (LME) method is developed to automatically construct chemical structures by modifying various moieties of molecules in chemical reactions, such as substituent groups. With an open application programming interface (API), LME could be widely applied in the screening of chemical reactions and the modification effect of substituent groups, integrating with other computational chemistry programs. By means of LME, data sets of Diels-Alder (DA) and Claisen rearrangement reactions with different substituent groups have been created from templates of substrates, and the relationships between their chemical activities and corresponding chemical structures are investigated by automatic geometric structure optimization and transition state searching using GFN2-xTB, iEIP, and machine learning methods. This shows the scaling ability and reliability of the developed LME method.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6918-6929"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144666651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
A Comprehensive Study on Adiabatic and Nonadiabatic Quantum Dynamics of the Zn+ + H2 Reaction. Zn+ + H2反应的绝热和非绝热量子动力学的综合研究。
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31 Epub Date: 2025-07-23 DOI: 10.1021/acs.jpca.5c03148
Di He, Wentao Li, Meishan Wang
{"title":"A Comprehensive Study on Adiabatic and Nonadiabatic Quantum Dynamics of the Zn<sup>+</sup> + H<sub>2</sub> Reaction.","authors":"Di He, Wentao Li, Meishan Wang","doi":"10.1021/acs.jpca.5c03148","DOIUrl":"10.1021/acs.jpca.5c03148","url":null,"abstract":"<p><p>A set of nonadiabatic potential energy surfaces of the ZnH<sub>2</sub><sup>+</sup> has been constructed by a diabatization method based on artificial neural network. The calculations of adiabatic quantum dynamics and nonadiabatic quantum dynamics on the Zn<sup>+</sup>(4s <sup>2</sup>S) + H<sub>2</sub>(X<sup>1</sup>∑<sub>g</sub><sup>+</sup>) → H(<sup>2</sup>S) + ZnH<sup>+</sup>(X<sup>1</sup>∑<sup>+</sup>) reaction were performed based on the newly constructed potential energy surfaces. A comparison of the adiabatic and nonadiabatic dynamics results reveals no substantial differences in their overall trends, indicating that nonadiabatic transitions have minimal influence on the reaction dynamics. However, discernible discrepancies were observed between the rotationally resolved integral reaction cross sections obtained from adiabatic and nonadiabatic dynamics at elevated collision energies (<i>E</i><sub>col</sub> = 6.0 eV), demonstrating that nonadiabatic effects on the reaction process become progressively more pronounced with increasing collision energy. This phenomenon can be attributed to the minimum reaction pathway avoiding the conical intersection region between the ground state and excited state potential energy surfaces.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6805-6814"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144688329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
Xiaotong Guan, Jiaan Gao, Yuhang Sun, Yang Wang, Hui Li* and Guangyong Jin*, 
{"title":"","authors":"Xiaotong Guan,&nbsp;Jiaan Gao,&nbsp;Yuhang Sun,&nbsp;Yang Wang,&nbsp;Hui Li* and Guangyong Jin*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c00151","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-31
Meilin Yu, Lingran Liu, Chongyi Chen, Xinqiong Wang, Yan Sun* and Peter J. Stang*, 
{"title":"","authors":"Meilin Yu,&nbsp;Lingran Liu,&nbsp;Chongyi Chen,&nbsp;Xinqiong Wang,&nbsp;Yan Sun* and Peter J. Stang*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 30","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.8,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c02128","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
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