arXiv physics.chem-ph Chemical Physics
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Reposted by arXiv physics.chem-ph Chemical Physics
Pablo Montero de Hijes, Kaihang Shi, Carlos Vega, Christoph Dellago: Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation https://arxiv.org/abs/2511.20129 https://arxiv.org/pdf/2511.20129 https://arxiv.org/html/2511.20129
November 26, 2025 at 6:43 AM
Pablo Montero de Hijes, Kaihang Shi, Carlos Vega, Christoph Dellago: Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation https://arxiv.org/abs/2511.20129 https://arxiv.org/pdf/2511.20129 https://arxiv.org/html/2511.20129
Wehrhan, Walewski, Bluntzer, Chomet, Tilly, Brunken, Acosta-Guti\'errez: MLIPAudit: A benchmarking tool for Machine Learned Interatomic Potentials https://arxiv.org/abs/2511.20487 https://arxiv.org/pdf/2511.20487 https://arxiv.org/html/2511.20487
November 26, 2025 at 6:47 AM
Wehrhan, Walewski, Bluntzer, Chomet, Tilly, Brunken, Acosta-Guti\'errez: MLIPAudit: A benchmarking tool for Machine Learned Interatomic Potentials https://arxiv.org/abs/2511.20487 https://arxiv.org/pdf/2511.20487 https://arxiv.org/html/2511.20487
Timothy N. Georges, Louis Summerley, Johan E. Runeson, William Barford: A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes https://arxiv.org/abs/2511.20433 https://arxiv.org/pdf/2511.20433 https://arxiv.org/html/2511.20433
November 26, 2025 at 6:47 AM
Timothy N. Georges, Louis Summerley, Johan E. Runeson, William Barford: A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes https://arxiv.org/abs/2511.20433 https://arxiv.org/pdf/2511.20433 https://arxiv.org/html/2511.20433
Eden Grossman, Alon Herman, Keren Shushan Alshochat, Dafna Amichay, Ilan Bijaoui, Gideon Segev: Bipotentiostatic Control Unlocks Flashing Ratchet Features in Ion Pumps https://arxiv.org/abs/2511.20174 https://arxiv.org/pdf/2511.20174 https://arxiv.org/html/2511.20174
November 26, 2025 at 6:47 AM
Eden Grossman, Alon Herman, Keren Shushan Alshochat, Dafna Amichay, Ilan Bijaoui, Gideon Segev: Bipotentiostatic Control Unlocks Flashing Ratchet Features in Ion Pumps https://arxiv.org/abs/2511.20174 https://arxiv.org/pdf/2511.20174 https://arxiv.org/html/2511.20174
Alexander M. McKillop, Liying Chen, Ashley P. Fidler, Marissa L. Weichman: Direct readout of excited state lifetimes in chlorin chromophores under electronic strong coupling https://arxiv.org/abs/2511.19786 https://arxiv.org/pdf/2511.19786 https://arxiv.org/html/2511.19786
November 26, 2025 at 6:47 AM
Alexander M. McKillop, Liying Chen, Ashley P. Fidler, Marissa L. Weichman: Direct readout of excited state lifetimes in chlorin chromophores under electronic strong coupling https://arxiv.org/abs/2511.19786 https://arxiv.org/pdf/2511.19786 https://arxiv.org/html/2511.19786
[2025-11-26 Wed (UTC), 4 new articles found for physicschem-ph Chemical Physics]
November 26, 2025 at 6:47 AM
[2025-11-26 Wed (UTC), 4 new articles found for physicschem-ph Chemical Physics]
Reposted by arXiv physics.chem-ph Chemical Physics
Hongyi Wang, Xiuli Zheng, Weimin Liu, Zitian Tang, Sheng Gong: Artificial Intelligence Driven Workflow for Accelerating Design of Novel Photosensitizers https://arxiv.org/abs/2511.19347 https://arxiv.org/pdf/2511.19347 https://arxiv.org/html/2511.19347
November 25, 2025 at 6:43 AM
Hongyi Wang, Xiuli Zheng, Weimin Liu, Zitian Tang, Sheng Gong: Artificial Intelligence Driven Workflow for Accelerating Design of Novel Photosensitizers https://arxiv.org/abs/2511.19347 https://arxiv.org/pdf/2511.19347 https://arxiv.org/html/2511.19347
Reposted by arXiv physics.chem-ph Chemical Physics
Bianchi, Fiorentin, Risplendi, Pirri, Parrinello, Bonati, Cicero: Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics https://arxiv.org/abs/2511.19338 https://arxiv.org/pdf/2511.19338 https://arxiv.org/html/2511.19338
November 25, 2025 at 6:47 AM
Bianchi, Fiorentin, Risplendi, Pirri, Parrinello, Bonati, Cicero: Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics https://arxiv.org/abs/2511.19338 https://arxiv.org/pdf/2511.19338 https://arxiv.org/html/2511.19338
Reposted by arXiv physics.chem-ph Chemical Physics
Rui Li, Ronglong Dou, Ting Gao, Qinan Li, Chaoqun Song: Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling https://arxiv.org/abs/2511.18855 https://arxiv.org/pdf/2511.18855 https://arxiv.org/html/2511.18855
November 25, 2025 at 6:46 AM
Rui Li, Ronglong Dou, Ting Gao, Qinan Li, Chaoqun Song: Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling https://arxiv.org/abs/2511.18855 https://arxiv.org/pdf/2511.18855 https://arxiv.org/html/2511.18855
Reposted by arXiv physics.chem-ph Chemical Physics
Manas Nagda, Priyam Kumar De, Amber Jain: Fewest switches surface hopping with decoherence in the Marcus inverted regime: correct rates but wrong thermal populations https://arxiv.org/abs/2511.18062 https://arxiv.org/pdf/2511.18062 https://arxiv.org/html/2511.18062
November 25, 2025 at 6:49 AM
Manas Nagda, Priyam Kumar De, Amber Jain: Fewest switches surface hopping with decoherence in the Marcus inverted regime: correct rates but wrong thermal populations https://arxiv.org/abs/2511.18062 https://arxiv.org/pdf/2511.18062 https://arxiv.org/html/2511.18062
Reposted by arXiv physics.chem-ph Chemical Physics
Tushti Patel, V. S. Prasannaa: The Harrow-Hassidim-Lloyd algorithm with qutrits https://arxiv.org/abs/2511.17960 https://arxiv.org/pdf/2511.17960 https://arxiv.org/html/2511.17960
November 25, 2025 at 6:49 AM
Tushti Patel, V. S. Prasannaa: The Harrow-Hassidim-Lloyd algorithm with qutrits https://arxiv.org/abs/2511.17960 https://arxiv.org/pdf/2511.17960 https://arxiv.org/html/2511.17960
Reposted by arXiv physics.chem-ph Chemical Physics
Lilian I. Payne Torres, Irma Avdic, Anna O. Schouten, Olivia C. Wedig, Gregory S. Engel, David A. Mazziotti: Entanglement Witnesses of Condensation for Enhanced Quantum Sensing https://arxiv.org/abs/2511.17749 https://arxiv.org/pdf/2511.17749 https://arxiv.org/html/2511.17749
November 25, 2025 at 6:49 AM
Lilian I. Payne Torres, Irma Avdic, Anna O. Schouten, Olivia C. Wedig, Gregory S. Engel, David A. Mazziotti: Entanglement Witnesses of Condensation for Enhanced Quantum Sensing https://arxiv.org/abs/2511.17749 https://arxiv.org/pdf/2511.17749 https://arxiv.org/html/2511.17749
Dominik Gond, Justus Arweiler, Thomas Specht, Hans Hasse, Fabian Jirasek: CHAOS - A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors https://arxiv.org/abs/2511.19002 https://arxiv.org/pdf/2511.19002 https://arxiv.org/html/2511.19002
November 25, 2025 at 6:47 AM
Dominik Gond, Justus Arweiler, Thomas Specht, Hans Hasse, Fabian Jirasek: CHAOS - A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors https://arxiv.org/abs/2511.19002 https://arxiv.org/pdf/2511.19002 https://arxiv.org/html/2511.19002
Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski, Pawel Tecmer: Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping in the pi-linker of Carbazole-Based Sys... https://arxiv.org/abs/2511.19001 https://arxiv.org/pdf/2511.19001 https://arxiv.org/html/2511.19001
November 25, 2025 at 6:47 AM
Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski, Pawel Tecmer: Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping in the pi-linker of Carbazole-Based Sys... https://arxiv.org/abs/2511.19001 https://arxiv.org/pdf/2511.19001 https://arxiv.org/html/2511.19001
Sergentu, Duplaix-Rata, Humelnicu, Le Guennic, Maurice: \emph{Ab initio} derivation of the crystal field parameters for lanthanide ions: The f$^1$ case https://arxiv.org/abs/2511.18837 https://arxiv.org/pdf/2511.18837 https://arxiv.org/html/2511.18837
November 25, 2025 at 6:47 AM
Sergentu, Duplaix-Rata, Humelnicu, Le Guennic, Maurice: \emph{Ab initio} derivation of the crystal field parameters for lanthanide ions: The f$^1$ case https://arxiv.org/abs/2511.18837 https://arxiv.org/pdf/2511.18837 https://arxiv.org/html/2511.18837
Mih\'aly A. Csirik, Andre Laestadius, Mathias Oster: Neural network approximation of regularized density functionals https://arxiv.org/abs/2511.18512 https://arxiv.org/pdf/2511.18512 https://arxiv.org/html/2511.18512
November 25, 2025 at 6:47 AM
Mih\'aly A. Csirik, Andre Laestadius, Mathias Oster: Neural network approximation of regularized density functionals https://arxiv.org/abs/2511.18512 https://arxiv.org/pdf/2511.18512 https://arxiv.org/html/2511.18512
Pu, Wu, Wang, Fan, Yan, Zhou, Gao, Sun: Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration https://arxiv.org/abs/2511.18233 https://arxiv.org/pdf/2511.18233 https://arxiv.org/html/2511.18233
November 25, 2025 at 6:47 AM
Pu, Wu, Wang, Fan, Yan, Zhou, Gao, Sun: Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration https://arxiv.org/abs/2511.18233 https://arxiv.org/pdf/2511.18233 https://arxiv.org/html/2511.18233
V. Garc\'ia-Rojas, J. F. P\'erez-Torres: Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials https://arxiv.org/abs/2511.18046 https://arxiv.org/pdf/2511.18046 https://arxiv.org/html/2511.18046
November 25, 2025 at 6:46 AM
V. Garc\'ia-Rojas, J. F. P\'erez-Torres: Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials https://arxiv.org/abs/2511.18046 https://arxiv.org/pdf/2511.18046 https://arxiv.org/html/2511.18046
Thomas Pigeon, Manuel Corral Valero, Pascal Raybaud: Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory https://arxiv.org/abs/2511.17810 https://arxiv.org/pdf/2511.17810 https://arxiv.org/html/2511.17810
November 25, 2025 at 6:46 AM
Thomas Pigeon, Manuel Corral Valero, Pascal Raybaud: Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory https://arxiv.org/abs/2511.17810 https://arxiv.org/pdf/2511.17810 https://arxiv.org/html/2511.17810
Dominic Mashak (Southwestern University), S. A. Alexander (Southwestern University): Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design https://arxiv.org/abs/2511.17767 https://arxiv.org/pdf/2511.17767 https://arxiv.org/html/2511.17767
November 25, 2025 at 6:46 AM
Dominic Mashak (Southwestern University), S. A. Alexander (Southwestern University): Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design https://arxiv.org/abs/2511.17767 https://arxiv.org/pdf/2511.17767 https://arxiv.org/html/2511.17767
Austin M. Wallace, C. David Sherrill, Giri P. Krishnan: $\Delta$-ML Ensembles for Selecting Quantum Chemistry Methods to Compute Intermolecular Interactions https://arxiv.org/abs/2511.17753 https://arxiv.org/pdf/2511.17753 https://arxiv.org/html/2511.17753
November 25, 2025 at 6:46 AM
Austin M. Wallace, C. David Sherrill, Giri P. Krishnan: $\Delta$-ML Ensembles for Selecting Quantum Chemistry Methods to Compute Intermolecular Interactions https://arxiv.org/abs/2511.17753 https://arxiv.org/pdf/2511.17753 https://arxiv.org/html/2511.17753
[2025-11-25 Tue (UTC), 9 new articles found for physicschem-ph Chemical Physics]
November 25, 2025 at 6:46 AM
[2025-11-25 Tue (UTC), 9 new articles found for physicschem-ph Chemical Physics]
Reposted by arXiv physics.chem-ph Chemical Physics
Johan F. Triana, Felipe Herrera: Enhancing Infrared Laser Dissociation of Molecules with the Electromagnetic Vacuum https://arxiv.org/abs/2511.17278 https://arxiv.org/pdf/2511.17278 https://arxiv.org/html/2511.17278
November 24, 2025 at 6:50 AM
Johan F. Triana, Felipe Herrera: Enhancing Infrared Laser Dissociation of Molecules with the Electromagnetic Vacuum https://arxiv.org/abs/2511.17278 https://arxiv.org/pdf/2511.17278 https://arxiv.org/html/2511.17278
Reposted by arXiv physics.chem-ph Chemical Physics
Yufei Luo, Xiang Gu, Jian Sun: Generating transition states of chemical reactions via distance-geometry-based flow matching https://arxiv.org/abs/2511.17229 https://arxiv.org/pdf/2511.17229 https://arxiv.org/html/2511.17229
November 24, 2025 at 6:33 AM
Yufei Luo, Xiang Gu, Jian Sun: Generating transition states of chemical reactions via distance-geometry-based flow matching https://arxiv.org/abs/2511.17229 https://arxiv.org/pdf/2511.17229 https://arxiv.org/html/2511.17229
Reposted by arXiv physics.chem-ph Chemical Physics
Joven, Das, Bierman, Majumdar, Heris, Liu: Scalable Quantum Computational Science: A Perspective from Block-Encodings and Polynomial Transformations https://arxiv.org/abs/2511.16738 https://arxiv.org/pdf/2511.16738 https://arxiv.org/html/2511.16738
November 24, 2025 at 6:49 AM
Joven, Das, Bierman, Majumdar, Heris, Liu: Scalable Quantum Computational Science: A Perspective from Block-Encodings and Polynomial Transformations https://arxiv.org/abs/2511.16738 https://arxiv.org/pdf/2511.16738 https://arxiv.org/html/2511.16738