{"id":81,"date":"2014-10-15T12:35:57","date_gmt":"2014-10-15T12:35:57","guid":{"rendered":"https:\/\/sharc-md.org\/?page_id=81"},"modified":"2025-05-23T07:01:21","modified_gmt":"2025-05-23T07:01:21","slug":"publications-containing-sharc","status":"publish","type":"page","link":"https:\/\/sharc-md.org\/?page_id=81","title":{"rendered":"Publications containing SHARC"},"content":{"rendered":"<p>Important methodological publications on the SHARC surface hopping approach:<\/p>\n<ul>\n<li>M. Richter, P. Marquetand, J. Gonz\u00e1lez-V\u00e1zquez, I. Sola, L. Gonz\u00e1lez<br \/><b>SHARC &#8211; <i>ab initio<\/i> molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings<\/b><br \/><a href=\"http:\/\/dx.doi.org\/10.1021\/ct1007394\" target=\"_blank\" rel=\"noopener noreferrer\">J. Chem. Theory Comput. 7, 1253-1258, (2011)<\/a>.<\/li>\n<li>S. Mai, P. Marquetand, L. Gonz\u00e1lez<br \/><b>A General Method to Describe Intersystem Crossing in Trajectory Surface Hopping<\/b><br \/><a href=\"http:\/\/dx.doi.org\/10.1002\/qua.24891\" target=\"_blank\" rel=\"noopener noreferrer\">Int. J. Quantum Chem., 115, 1215-1231 (2015)<\/a>.<\/li>\n<li>S. Mai, P. Marquetand, L. Gonz\u00e1lez<br \/><b>Nonadiabatic Dynamics: The SHARC Approach<\/b><br \/><a href=\"http:\/\/dx.doi.org\/10.1002\/wcms.1370\" target=\"_blank\" rel=\"noopener noreferrer\">WIREs Comput. Mol. Sci., 8, e1370 (2018)<\/a>.<\/li>\n<li>F. Plasser, S. G\u00f3mez, M. Menger, S. Mai, L. Gonz\u00e1lez<br \/><b>Highly efficient surface hopping dynamics using a linear vibronic coupling model<\/b><br \/><a href=\"http:\/\/dx.doi.org\/10.1039\/C8CP05662E\" target=\"_blank\" rel=\"noopener noreferrer\">Phys. Chem. Chem. Phys., 21, 57-69 (2019)<\/a>.<\/li>\n<\/ul>\n<p>Other relevant methodological publications:<\/p>\n<ul>\n<li>F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. Gonz\u00e1lez<br \/><strong>Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps<\/strong><br \/><a href=\"https:\/\/dx.doi.org\/10.1021\/acs.jctc.5b01148\">J. Chem. Theory Comput., 12, 1207-1219, (2016).<\/a><\/li>\n<li>M. Fumanal, F. Plasser, S. Mai, C. Daniel, E. Gindensperger<br \/><strong>Interstate vibronic coupling constants between electronic excited states for complex molecules<\/strong><br \/><a href=\"https:\/\/dx.doi.org\/10.1063\/1.5022760\">J. Chem. Phys., 148, 124119, (2018).<\/a><\/li>\n<li>D. Avagliano, M. Bonfanti, M. Garavelli, L. Gonz\u00e1lez<br \/><strong>QM\/MM Nonadiabatic Dynamics: The SHARC\/COBRAMM Approach<\/strong><br \/><a href=\"https:\/\/dx.doi.org\/10.1021\/acs.jctc.1c00318\">J. Chem. Theory Comput., 17, 4639-4647, (2021).<\/a><\/li>\n<li>S. Polonius, O. Zhuravel, B. Bachmair, S. Mai<br \/><strong>LVC\/MM: A Hybrid Linear Vibronic Coupling\/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution<\/strong><br \/><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c00805\">J. Chem. Theory Comput., 19, 7171\u20137186 (2023).<\/a><\/li>\n<li>D. Farkhutdinova, S. Polonius, P. Karrer, S. Mai, L. Gonz\u00e1lez<br \/><strong>Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States<\/strong><br \/><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jpca.4c07472\">J. Phys. Chem. A, 129, 2655\u20132666 (2025).<\/a><\/li>\n<li>T. Pite\u0161a, S. Polonius, L. Gonz\u00e1lez, S. Mai<br \/><strong>Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model<\/strong><br \/><a href=\"http:\/\/dx.doi.org\/10.1021\/acs.jctc.4c00157\">J. Chem. Theory Comput., 20, 5609\u20135634 (2024).<\/a><\/li>\n<li>S. Mausenberger, S. Polonius, S. Mai, L. Gonz\u00e1lez<br \/><strong>Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations<\/strong><br \/><a href=\"https:\/\/doi.org\/10.26434\/chemrxiv-2025-vj85v\">https:\/\/doi.org\/10.26434\/chemrxiv-2025-vj85v (2025).<\/a><\/li>\n<\/ul>\n<p>Important publications on the method contributions by the <a href=\"https:\/\/truhlar.chem.umn.edu\/\">Truhlar group<\/a> (University of Minnesota):<\/p>\n<ul>\n<li>M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar<br \/><strong>What is the Best Semiclassical Method for Photochemical Dynamics in Systems with Conical Intersections?<\/strong><br \/><a href=\"https:\/\/doi.org\/10.1063\/1.477684\">J. Chem. Phys., 109, 3321-3345 (1998).<\/a><\/li>\n<li>A. W. Jasper, and D. G. Truhlar<br \/><strong>Fewest-Switches with Time Uncertainty: A Modified Trajectory Surface-Hopping Algorithm with Better Accuracy for Classically Forbidden Electronic Transitions<\/strong><br \/><a href=\"https:\/\/aip.scitation.org\/doi\/abs\/10.1063\/1.1453404\">\u00a0J. Chem. Phys., 116,\u00a0 5424-5431 (2001).<\/a><\/li>\n<li>C. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar<br \/><strong>Coherent Switching with Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born-Oppenheimer Trajectories<\/strong><br \/><a href=\"https:\/\/aip.scitation.org\/doi\/abs\/10.1063\/1.1793991\">J. Chem. Phys., 121, 7658-7670 (2004).<\/a><\/li>\n<li>Y. Shu, L. Zhang, S. Mai, S. Sun, L. Gonz\u00e1lez, and D. G. Truhlar<br \/><strong>Implementation of Coherent Switching with Decay of Mixing in the SHARC program<\/strong><em><br \/><\/em><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jctc.0c00112\">J. Chem. Theory Comput., 16, 3464-3475 (2020).<\/a><\/li>\n<li>Y. Shu, L. Zhang, S. Sun, and D. G. Truhlar<br \/><strong>Time-Derivative Couplings in Electronically Nonadiabatic Dynamics Based on a Self-Consistent Potential<\/strong><br \/><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jctc.0c00409\">J. Chem. Theory Comput., 16, 4098-4106 (2020).<\/a><\/li>\n<li>Y. Shu, L. Zhang, Z. Varga, K. A. Parker, S. Kanchanakungwankul, S. Sun, and D. G. Truhlar<br \/><strong>Conservation of Angular Momentum in Direct Nonadiabatic Dynamics<\/strong><br \/><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jpclett.9b03749\">J. Phys. Chem. Lett., 11, 1135-1140 (2020).<\/a><\/li>\n<li>Y. Shu, L. Zhang, X. Chen, S. Sun, Y. Huang, and D. G. Truhlar<br \/><strong>Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping<\/strong><br \/><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.1c01080\">J. Chem. Theory Comput., 18, 1320-1328 (2022).<\/a><\/li>\n<li>X. Zhao, Y. Shu, L. Zhang, X. Xu, and D. G. Truhlar<br \/><strong>Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops<\/strong><br \/><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jctc.2c01260\">J. Chem. Theory Comput., 23, 1672-1685 (2023).<\/a><\/li>\n<li>Y. Shu, L. Zhang, D. Wu, X. Chen, S. Sun, and D. G. Truhlar<br \/><strong>New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States<\/strong><br \/><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.2c01173\">J. Chem. Theory Comput., 19, 2419\u20132429 (2023).<\/a><\/li>\n<\/ul>\n<p>A list of publications presenting research where the SHARC code has been employed can be downloaded as a <a href=\"https:\/\/sharc-md.org\/wp-content\/uploads\/2025\/05\/SHARC_papers.bib\">bibtex<\/a> file and as a <a href=\"https:\/\/sharc-md.org\/wp-content\/uploads\/2025\/05\/SHARC_papers.pdf\">PDF<\/a> list.<\/p>\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Important methodological publications on the SHARC surface hopping approach: M. Richter, P. Marquetand, J. Gonz\u00e1lez-V\u00e1zquez, I. Sola, L. Gonz\u00e1lezSHARC &#8211; ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplingsJ. Chem. Theory Comput. 7, 1253-1258, (2011). S. Mai, P. Marquetand, L. Gonz\u00e1lezA General Method to Describe Intersystem Crossing in Trajectory Surface [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":15,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-81","page","type-page","status-publish","hentry","wpautop"],"_links":{"self":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/81","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/sharc-md.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=81"}],"version-history":[{"count":36,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/81\/revisions"}],"predecessor-version":[{"id":1476,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/81\/revisions\/1476"}],"up":[{"embeddable":true,"href":"https:\/\/sharc-md.org\/index.php?rest_route=\/wp\/v2\/pages\/15"}],"wp:attachment":[{"href":"https:\/\/sharc-md.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=81"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}