Journal of Chemical Theory and Computation最新文献

{"title":"","authors":"Jung-Hoon Lee*, Sang-Hoon Lee and Young-Woo Son*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00818","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Tai Wang, Hao Li, Yi Qin Gao and Yunlong Xiao*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00714","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Arnaldo Rapallo*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00540","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Idan Haritan, Xiao Wang* and Tamar Goldzak*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00394","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Gregory M. Curtin, Madeline L. Thomas and Elisa Pieri*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00734","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Austin Rodriguez, Justin S. Smith and Jose L. Mendoza-Cortes*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00402","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Xujian Wang, Xiongwu Wu*, Bernard R. Brooks and Junmei Wang*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00598","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States.","authors":"Andrey Sinyavskiy,Momir Mališ,Sandra Luber","doi":"10.1021/acs.jctc.5c00724","DOIUrl":"https://doi.org/10.1021/acs.jctc.5c00724","url":null,"abstract":"A thorough investigation of the delta self-consistent field (ΔSCF) method within the restricted-open Kohn-Sham (ROKS) formalism has been carried out. The ROKS-based ΔSCF targets unmixed singlet excited electronic states, avoiding the need for a spin purification procedure. A modification of the maximum overlap method to improve the convergence of the ΔSCF method is presented, in addition to a molecular orbital tracking and order-preserving algorithm. For benchmarking purposes a large-scale comparison with time-dependent density functional theory (TDDFT) was conducted: both single- and multi-reference singlet and triplet excited electronic states of various molecules were reproduced using ΔSCF and compared to the states provided by TDDFT. Besides the excitation energies, we also compared the electron densities and the transition dipole moments of the molecules between the two methods.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"25 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144684348","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 Scaled Opposite-Spin MP2 Method for Periodic Systems.","authors":"Idan Haritan, Xiao Wang, Tamar Goldzak","doi":"10.1021/acs.jctc.5c00394","DOIUrl":"10.1021/acs.jctc.5c00394","url":null,"abstract":"<p><p>We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the Laplace transform technique (LT). In our previous work [Goldzak, T. <i>J. Chem. Phys.</i> 2022, 157, 174112], we showed that SOS-MP2 yields better predictions of the lattice constant, bulk modulus, and cohesive energy of 12 simple semiconductors and insulators compared to conventional MP2 and some of the leading density functionals. In this work, we present an efficient SOS-MP2 algorithm that has a scaling of <i>O</i>(<i>N</i>⁴) with the number of atoms <i>N</i> in the unit cell, and a reduced scaling with the number of <i>k</i>-points in the Brillouin zone of the dominant scaling step in terms of unit cell complexity. We implemented and tested our algorithm on both molecular and solid-state systems, confirming the predicted scaling behavior by systematically increasing the number of atoms, the size of the basis set, and the density of <i>k</i>-point sampling. Using the benzene molecular crystal as a case study, we demonstrated that SOS-RILT-MP2 achieves significantly improved efficiency compared to conventional MP2. This efficient algorithm can be used in the future to study complex materials with large unit cells as well as defect structures.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"6823-6833"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525459","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":"Does Hessian Data Improve the Performance of Machine Learning Potentials?","authors":"Austin Rodriguez, Justin S Smith, Jose L Mendoza-Cortes","doi":"10.1021/acs.jctc.5c00402","DOIUrl":"10.1021/acs.jctc.5c00402","url":null,"abstract":"<p><p>The integration of machine learning into reactive chemistry, materials discovery, and drug design is transforming the development of novel molecules and materials. Machine Learning Interatomic Potentials (MLIPs) predict potential energies and forces with quantum chemistry accuracy, surpassing traditional approaches. Incorporating force fitting in MLIP training enhances potential-energy surface predictions and improves model transferability and reliability. This paper introduces and evaluates the integration of Hessian matrix training in MLIPs, which encodes second-order information about the PES curvature. Our evaluation focuses on models trained only to equilibrium geometries and first-order saddle points (i.e., critical points on the potential surface), demonstrating their ability to extrapolate to nonequilibrium geometries. This integration improves extrapolation capabilities, allowing MLIPs to accurately predict energies, forces, and Hessian predictions for nonequilibrium geometries. Hessian-trained MLIPs enhance reaction pathway modeling, transition state identification, and vibrational spectra predictions, benefiting molecular dynamics (MD) simulations and Nudged Elastic Band (NEB) calculations. By analyzing models trained with varying combinations of energy, force, and Hessian data on a small molecule reactive data set, we demonstrate that models including Hessian information not only extrapolate more accurately to unseen molecular systems, improving accuracy in reaction modeling and vibrational analysis, but also reduce the total amount of data required for effective training. However, the primary trade-off is increased computational expense, as Hessian training requires more resources than conventional energy-force training. Our findings provide comprehensive insights into the advantages and limitations of Hessian integration in MLIP training, allowing practitioners in computational chemistry to make informed decisions about employing this method in accordance with their specific research objectives and computational constraints.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"6698-6710"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144537419","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}