Tamila Kuanysheva, Brian Kendrick, Lukasz Cincio, Dmitri Babikov
{"title":"Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware.","authors":"Tamila Kuanysheva, Brian Kendrick, Lukasz Cincio, Dmitri Babikov","doi":"10.1021/acs.jpca.5c02029","DOIUrl":"10.1021/acs.jpca.5c02029","url":null,"abstract":"<p><p>We explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM's superconducting qubits and IonQ's trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6470-6481"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551451","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}
{"title":"Molecular Dynamics Study on the Decomposition of IHEM-1 under Impact Loading: Comparison with Traditional Energetic Materials.","authors":"Shuang Wu, Xifeng Liang, Jiaqiang Wang, Shuying Feng, Zhaijun Lu, Lichun Bai","doi":"10.1021/acs.jpca.5c02241","DOIUrl":"10.1021/acs.jpca.5c02241","url":null,"abstract":"<p><p>IHEM-1 is a type of novel insensitive high-energy molecule that is crucial for offering high energy density while minimizing sensitivity. Currently, a thorough understanding of its physicochemical properties under extreme impact conditions has rarely been reported, raising a significant challenge for its wide applications. In this study, the impact responses and decomposition behaviors of IHEM-1 are investigated by using molecular dynamics simulations. Unlike conventional high explosives such as CL-20, HMX, TATB, and TNT, the decomposition of IHEM-1 is driven by the cleavage of its N-OH bond, rather than the typical X-NO<sub>2</sub> bond. This distinct \"trigger bond\" initiates the formation of H<sub>2</sub>O as the primary product, which leads to water production under varying impact velocities. Interestingly, the correlation between the gas production and detonation performance suggests that <i>k</i><sub>gas</sub> can serve as a reliable predictor of detonation characteristics (<i>D</i><sub>v</sub> and <i>P</i>). These findings provide insights into the decomposition mechanisms of IHEM-1 and offer valuable guidance for designing safer high-energy-density materials.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6451-6458"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558505","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}
Minsik Cho, Oinam Romesh Meitei, Leah P Weisburn, Oskar Weser, Shaun Weatherly, Alexandra Alexiu, Rebecca Hanscam, Henry K Tran, Hong-Zhou Ye, Matthew Welborn, Nathan Ricke, Takashi Tsuchimochi, Aleksandr Trofimov, Temujin Orkhon, Noah Whelpley, Carina Luo, Troy Van Voorhis
{"title":"QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems.","authors":"Minsik Cho, Oinam Romesh Meitei, Leah P Weisburn, Oskar Weser, Shaun Weatherly, Alexandra Alexiu, Rebecca Hanscam, Henry K Tran, Hong-Zhou Ye, Matthew Welborn, Nathan Ricke, Takashi Tsuchimochi, Aleksandr Trofimov, Temujin Orkhon, Noah Whelpley, Carina Luo, Troy Van Voorhis","doi":"10.1021/acs.jpca.5c02983","DOIUrl":"10.1021/acs.jpca.5c02983","url":null,"abstract":"<p><p>We present the open-source package QuEmb that performs Bootstrap Embedding (BE) calculations. With our recent release of QuEmb, we invite the broader community to utilize the package for realistic chemical applications. We hope to match the higher level of maturity BE has reached recently as a fragment embedding method through this improved software availability. In this paper, we review the essential details of the BE workflow. Then, we introduce the main computational options and our code design principles to present the functionalities of the QuEmb package. Benchmarks on different chemical systems using a few key options exemplify the capacities of the package.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6538-6551"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558506","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}
{"title":"Bimolecular Quenching Rate of Electron Transfer Reactions from Aromatic Amines to Coumarin Dyes: A Conceptual Density Functional Theory-Based Approach.","authors":"Meenu, Ram Kinkar Roy","doi":"10.1021/acs.jpca.5c02075","DOIUrl":"10.1021/acs.jpca.5c02075","url":null,"abstract":"<p><p>In the current work, a qualitative trend of the quenching rate of a series of bimolecular electron transfer reactions is computed through an alternative and cost-effective approach. The electron transfer reactions from eight aromatic amines in their ground state to a series of six substituted coumarin dyes in their singlet excited states (S<sub>1</sub>) are chosen as representative quenching processes. The acetonitrile solvent is used as the reaction medium. While the reaction free energy values are evaluated through conceptual density functional theory (CDFT) [or CDASE-scheme, to be more specific]─based stabilization energy, the reorganization energy values are calculated using a conventional method already prescribed in the literature. The reactions, being diffusion-controlled ones, only outer-sphere reorganization energy (or, solvent reorganization energy) is considered, neglecting the intramolecular reorganization energy (as suggested by the corresponding experimental study available in the literature). The generated data demonstrate that as the absolute values of the CDFT-based stabilization energy become closer to the corresponding reorganization energy, the experimental quenching rate constant values of the chosen bimolecular electron transfer reactions increase. This observation exactly correlates with the Marcus theory of electron transfer reaction. Thus, the authors would like to claim that the Marcus theory is validated through an unconventional approach based on conceptual density functional theory (CDFT).</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6518-6531"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144582669","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}
Ella Brudner, Tomer Gur, Nadav Genossar-Dan, P. Bryan Changala, Michael C. McCarthy, John F. Stanton and Joshua H. Baraban*,
{"title":"","authors":"Ella Brudner, Tomer Gur, Nadav Genossar-Dan, P. Bryan Changala, Michael C. McCarthy, John F. Stanton and Joshua H. Baraban*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03484","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144640728","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}
Leonardo J. Duarte*, Erick H. S. Alves and Ataualpa A. C. Braga,
{"title":"","authors":"Leonardo J. Duarte*, Erick H. S. Alves and Ataualpa A. C. Braga, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c02940","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144640735","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}
Felix Plasser*, Hans Lischka*, Ron Shepard, Péter G. Szalay, Russell M. Pitzer, Rodolpho L. R. Alves, Adelia J. A. Aquino, Jochen Autschbach, Mario Barbatti, Jhonatas R. Carvalho, Julio C. V. Chagas, Leticia González, Andreas Hansen, Bhumika Jayee, Miklos Kertesz, Francisco B. C. Machado, Spiridoula Matsika, Silmar A. do Monte, Saikat Mukherjee, Dana Nachtigallová, Reed Nieman, Vytor P. Oliveira, Markus Oppel, Carol A. Parish, Jiri Pittner, Luan G. F. dos Santos, Armin Scrinzi, Mahesh K. Sit, Rene F. K. Spada, Mushir Thodika, Daniel C. A. Valente, Álvaro Vázquez-Mayagoitia, Elizete Ventura, Julia Westermayr, Aleksandr Zaichenko and Zhiyong Zhang,
{"title":"","authors":"Felix Plasser*, Hans Lischka*, Ron Shepard, Péter G. Szalay, Russell M. Pitzer, Rodolpho L. R. Alves, Adelia J. A. Aquino, Jochen Autschbach, Mario Barbatti, Jhonatas R. Carvalho, Julio C. V. Chagas, Leticia González, Andreas Hansen, Bhumika Jayee, Miklos Kertesz, Francisco B. C. Machado, Spiridoula Matsika, Silmar A. do Monte, Saikat Mukherjee, Dana Nachtigallová, Reed Nieman, Vytor P. Oliveira, Markus Oppel, Carol A. Parish, Jiri Pittner, Luan G. F. dos Santos, Armin Scrinzi, Mahesh K. Sit, Rene F. K. Spada, Mushir Thodika, Daniel C. A. Valente, Álvaro Vázquez-Mayagoitia, Elizete Ventura, Julia Westermayr, Aleksandr Zaichenko and Zhiyong Zhang, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c02047","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144640829","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}
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