arXiv physics.chem-ph Chemical Physics
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Reposted by arXiv physics.chem-ph Chemical Physics
Shraman Kumar Saha, Philippe Guyot-Sionnest: Mid-infrared intraband transitions in InAs colloidal quantum dots https://arxiv.org/abs/2512.07600 https://arxiv.org/pdf/2512.07600 https://arxiv.org/html/2512.07600
December 9, 2025 at 6:43 AM
Shraman Kumar Saha, Philippe Guyot-Sionnest: Mid-infrared intraband transitions in InAs colloidal quantum dots https://arxiv.org/abs/2512.07600 https://arxiv.org/pdf/2512.07600 https://arxiv.org/html/2512.07600
Reposted by arXiv physics.chem-ph Chemical Physics
Moldabekov, Ma, Shao, Schwalbe, Svensson, Tolias, Vorberger, Dornheim: Generalized density functional theory framework for the non-linear density response of quantum many-body systems https://arxiv.org/abs/2512.07457 https://arxiv.org/pdf/2512.07457 https://arxiv.org/html/2512.07457
December 9, 2025 at 6:43 AM
Moldabekov, Ma, Shao, Schwalbe, Svensson, Tolias, Vorberger, Dornheim: Generalized density functional theory framework for the non-linear density response of quantum many-body systems https://arxiv.org/abs/2512.07457 https://arxiv.org/pdf/2512.07457 https://arxiv.org/html/2512.07457
Reposted by arXiv physics.chem-ph Chemical Physics
Meenakshi Pegu, et al.: Improving the Stability of Colloidal CsPbBr3 Nanocrystals with an Alkylphosphonium Bromide as Surface Ligand Pair https://arxiv.org/abs/2512.07447 https://arxiv.org/pdf/2512.07447 https://arxiv.org/html/2512.07447
December 9, 2025 at 6:43 AM
Meenakshi Pegu, et al.: Improving the Stability of Colloidal CsPbBr3 Nanocrystals with an Alkylphosphonium Bromide as Surface Ligand Pair https://arxiv.org/abs/2512.07447 https://arxiv.org/pdf/2512.07447 https://arxiv.org/html/2512.07447
Reposted by arXiv physics.chem-ph Chemical Physics
Sushovan Sarkar, Koushik Gayen, Ashish Soni, Suman Kalyan Pal: Polaron-Driven Spin Funneling through Rashba-Split Bands in Mixed-Phase Quasi-Two-Dimensional Ruddlesden-Popper Perovskites https://arxiv.org/abs/2512.06773 https://arxiv.org/pdf/2512.06773 https://arxiv.org/html/2512.06773
December 9, 2025 at 6:42 AM
Sushovan Sarkar, Koushik Gayen, Ashish Soni, Suman Kalyan Pal: Polaron-Driven Spin Funneling through Rashba-Split Bands in Mixed-Phase Quasi-Two-Dimensional Ruddlesden-Popper Perovskites https://arxiv.org/abs/2512.06773 https://arxiv.org/pdf/2512.06773 https://arxiv.org/html/2512.06773
Reposted by arXiv physics.chem-ph Chemical Physics
Livakas, Zito, Ivanov, Mart\'inez, Divitini, Infante, Manna: Nanocrystals Heterostructures based on Halide Perovskites and Metal Sulfides https://arxiv.org/abs/2512.06764 https://arxiv.org/pdf/2512.06764 https://arxiv.org/html/2512.06764
December 9, 2025 at 6:42 AM
Livakas, Zito, Ivanov, Mart\'inez, Divitini, Infante, Manna: Nanocrystals Heterostructures based on Halide Perovskites and Metal Sulfides https://arxiv.org/abs/2512.06764 https://arxiv.org/pdf/2512.06764 https://arxiv.org/html/2512.06764
Reposted by arXiv physics.chem-ph Chemical Physics
Ghosh, Mishra, Dey, Das, Rimmer, Majumdar: A Fast, Parallelized, GPU-Accelerated Photochemical Model, XODIAC, with Built-in Equilibrium Chemistry and Multiple Chemical Networks for Exoplaneta... https://arxiv.org/abs/2512.06729 https://arxiv.org/pdf/2512.06729 https://arxiv.org/html/2512.06729
December 9, 2025 at 6:41 AM
Ghosh, Mishra, Dey, Das, Rimmer, Majumdar: A Fast, Parallelized, GPU-Accelerated Photochemical Model, XODIAC, with Built-in Equilibrium Chemistry and Multiple Chemical Networks for Exoplaneta... https://arxiv.org/abs/2512.06729 https://arxiv.org/pdf/2512.06729 https://arxiv.org/html/2512.06729
Reposted by arXiv physics.chem-ph Chemical Physics
Sota Arakawa: Compression-driven jamming in porous cohesive aggregates https://arxiv.org/abs/2512.06624 https://arxiv.org/pdf/2512.06624 https://arxiv.org/html/2512.06624
December 9, 2025 at 6:43 AM
Sota Arakawa: Compression-driven jamming in porous cohesive aggregates https://arxiv.org/abs/2512.06624 https://arxiv.org/pdf/2512.06624 https://arxiv.org/html/2512.06624
Reposted by arXiv physics.chem-ph Chemical Physics
Xinwei Ji, Andres Felipe Bocanegra Vargas, Gang Meng, Tao E. Li: MaxwellLink: A unified framework for self-consistent light-matter simulations https://arxiv.org/abs/2512.06173 https://arxiv.org/pdf/2512.06173 https://arxiv.org/html/2512.06173
December 9, 2025 at 6:47 AM
Xinwei Ji, Andres Felipe Bocanegra Vargas, Gang Meng, Tao E. Li: MaxwellLink: A unified framework for self-consistent light-matter simulations https://arxiv.org/abs/2512.06173 https://arxiv.org/pdf/2512.06173 https://arxiv.org/html/2512.06173
Reposted by arXiv physics.chem-ph Chemical Physics
Della Valle, D'Arco, Mancini, Mosetti, Paolozzi, Lupi, Pilati, Perali: Deep learning recognition and analysis of Volatile Organic Compounds based on experimental and synthetic infrared absorp... https://arxiv.org/abs/2512.06059 https://arxiv.org/pdf/2512.06059 https://arxiv.org/html/2512.06059
December 9, 2025 at 6:32 AM
Della Valle, D'Arco, Mancini, Mosetti, Paolozzi, Lupi, Pilati, Perali: Deep learning recognition and analysis of Volatile Organic Compounds based on experimental and synthetic infrared absorp... https://arxiv.org/abs/2512.06059 https://arxiv.org/pdf/2512.06059 https://arxiv.org/html/2512.06059
Reposted by arXiv physics.chem-ph Chemical Physics
Njafa, Kouam, Kongo, Engo: From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters https://arxiv.org/abs/2512.06029 https://arxiv.org/pdf/2512.06029 https://arxiv.org/html/2512.06029
December 9, 2025 at 6:42 AM
Njafa, Kouam, Kongo, Engo: From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters https://arxiv.org/abs/2512.06029 https://arxiv.org/pdf/2512.06029 https://arxiv.org/html/2512.06029
Reposted by arXiv physics.chem-ph Chemical Physics
Soumya Halder, Koushik Gayen, Nagendra S. Kamath, Suman Kalyan Pal: Bidirectional Photoinduced Carrier Transfer in Fluorinated Quasi-2D Perovskites Governing Enhanced Photocurrent Generation https://arxiv.org/abs/2510.22640 https://arxiv.org/pdf/2510.22640 https://arxiv.org/html/2510.22640
October 28, 2025 at 6:42 AM
Soumya Halder, Koushik Gayen, Nagendra S. Kamath, Suman Kalyan Pal: Bidirectional Photoinduced Carrier Transfer in Fluorinated Quasi-2D Perovskites Governing Enhanced Photocurrent Generation https://arxiv.org/abs/2510.22640 https://arxiv.org/pdf/2510.22640 https://arxiv.org/html/2510.22640
Conor Bready, Harrison Tuckman, Eric Neuscamman: Analytic First Derivatives of Aufbau Suppressed Coupled Cluster Theory and their Perturbative Accuracy https://arxiv.org/abs/2512.07804 https://arxiv.org/pdf/2512.07804 https://arxiv.org/html/2512.07804
December 9, 2025 at 6:47 AM
Conor Bready, Harrison Tuckman, Eric Neuscamman: Analytic First Derivatives of Aufbau Suppressed Coupled Cluster Theory and their Perturbative Accuracy https://arxiv.org/abs/2512.07804 https://arxiv.org/pdf/2512.07804 https://arxiv.org/html/2512.07804
Franz G\"orlich, Julija Zavadlav: Mapping Still Matters: Coarse-Graining with Machine Learning Potentials https://arxiv.org/abs/2512.07692 https://arxiv.org/pdf/2512.07692 https://arxiv.org/html/2512.07692
December 9, 2025 at 6:47 AM
Franz G\"orlich, Julija Zavadlav: Mapping Still Matters: Coarse-Graining with Machine Learning Potentials https://arxiv.org/abs/2512.07692 https://arxiv.org/pdf/2512.07692 https://arxiv.org/html/2512.07692
Ivan V. Dudakov, et al.: XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics https://arxiv.org/abs/2512.07537 https://arxiv.org/pdf/2512.07537 https://arxiv.org/html/2512.07537
December 9, 2025 at 6:47 AM
Ivan V. Dudakov, et al.: XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics https://arxiv.org/abs/2512.07537 https://arxiv.org/pdf/2512.07537 https://arxiv.org/html/2512.07537
J. Philip Haupt, Maria-Andreea Filip, Evelin Martine Corvid Christlmaier, Yifan Cheng, Johannes Hauskrecht, Ali Alavi: Modular Construction of Jastrow Factors for the Transcorrelated Method https://arxiv.org/abs/2512.07530 https://arxiv.org/pdf/2512.07530 https://arxiv.org/html/2512.07530
December 9, 2025 at 6:47 AM
J. Philip Haupt, Maria-Andreea Filip, Evelin Martine Corvid Christlmaier, Yifan Cheng, Johannes Hauskrecht, Ali Alavi: Modular Construction of Jastrow Factors for the Transcorrelated Method https://arxiv.org/abs/2512.07530 https://arxiv.org/pdf/2512.07530 https://arxiv.org/html/2512.07530
Lo\"ise Attal, Cyril Falvo, Pascal Parneix: An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules https://arxiv.org/abs/2512.07517 https://arxiv.org/pdf/2512.07517 https://arxiv.org/html/2512.07517
December 9, 2025 at 6:47 AM
Lo\"ise Attal, Cyril Falvo, Pascal Parneix: An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules https://arxiv.org/abs/2512.07517 https://arxiv.org/pdf/2512.07517 https://arxiv.org/html/2512.07517
Rohit Goswami (Institute IMX and Lab-COSMO, \'Ecole polytechnique f\'ed\'erale de Lausanne): Two-dimensional RMSD projections for reaction path visualization and validation https://arxiv.org/abs/2512.07329 https://arxiv.org/pdf/2512.07329 https://arxiv.org/html/2512.07329
December 9, 2025 at 6:46 AM
Rohit Goswami (Institute IMX and Lab-COSMO, \'Ecole polytechnique f\'ed\'erale de Lausanne): Two-dimensional RMSD projections for reaction path visualization and validation https://arxiv.org/abs/2512.07329 https://arxiv.org/pdf/2512.07329 https://arxiv.org/html/2512.07329
Yu Zhang, Junzi Liu: Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles a... https://arxiv.org/abs/2512.07207 https://arxiv.org/pdf/2512.07207 https://arxiv.org/html/2512.07207
December 9, 2025 at 6:46 AM
Yu Zhang, Junzi Liu: Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles a... https://arxiv.org/abs/2512.07207 https://arxiv.org/pdf/2512.07207 https://arxiv.org/html/2512.07207
Carine Menezes Rebello, et al.: ExPUFFIN: Thermodynamic Consistent Viscosity Prediction in an Extended Path-Unifying Feed-Forward Interfaced Network https://arxiv.org/abs/2512.06927 https://arxiv.org/pdf/2512.06927 https://arxiv.org/html/2512.06927
December 9, 2025 at 6:46 AM
Carine Menezes Rebello, et al.: ExPUFFIN: Thermodynamic Consistent Viscosity Prediction in an Extended Path-Unifying Feed-Forward Interfaced Network https://arxiv.org/abs/2512.06927 https://arxiv.org/pdf/2512.06927 https://arxiv.org/html/2512.06927
Xuan Ji, Wen Chen, Xi Yu: Synchronous Differential Hot-charge Emission Spectroscopy: The Principle https://arxiv.org/abs/2512.06855 https://arxiv.org/pdf/2512.06855 https://arxiv.org/html/2512.06855
December 9, 2025 at 6:46 AM
Xuan Ji, Wen Chen, Xi Yu: Synchronous Differential Hot-charge Emission Spectroscopy: The Principle https://arxiv.org/abs/2512.06855 https://arxiv.org/pdf/2512.06855 https://arxiv.org/html/2512.06855
Samuel R. Powell, Edward F. Valeev: Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules? https://arxiv.org/abs/2512.06184 https://arxiv.org/pdf/2512.06184 https://arxiv.org/html/2512.06184
December 9, 2025 at 6:46 AM
Samuel R. Powell, Edward F. Valeev: Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules? https://arxiv.org/abs/2512.06184 https://arxiv.org/pdf/2512.06184 https://arxiv.org/html/2512.06184
Farzad Molani, Art E. Cho: Synergistic Computational Approaches for Accelerated Drug Discovery: Integrating Quantum Mechanics, Statistical Thermodynamics, and Quantum Computing https://arxiv.org/abs/2512.06141 https://arxiv.org/pdf/2512.06141 https://arxiv.org/html/2512.06141
December 9, 2025 at 6:46 AM
Farzad Molani, Art E. Cho: Synergistic Computational Approaches for Accelerated Drug Discovery: Integrating Quantum Mechanics, Statistical Thermodynamics, and Quantum Computing https://arxiv.org/abs/2512.06141 https://arxiv.org/pdf/2512.06141 https://arxiv.org/html/2512.06141
Mikhail Tsitsvero, Atsuyuki Nakao, Hisaki Ikebata: Accelerating Materials Discovery: Learning a Universal Representation of Chemical Processes for Cross-Domain Property Prediction https://arxiv.org/abs/2512.05979 https://arxiv.org/pdf/2512.05979 https://arxiv.org/html/2512.05979
December 9, 2025 at 6:46 AM
Mikhail Tsitsvero, Atsuyuki Nakao, Hisaki Ikebata: Accelerating Materials Discovery: Learning a Universal Representation of Chemical Processes for Cross-Domain Property Prediction https://arxiv.org/abs/2512.05979 https://arxiv.org/pdf/2512.05979 https://arxiv.org/html/2512.05979
[2025-12-09 Tue (UTC), 12 new articles found for physicschem-ph Chemical Physics]
December 9, 2025 at 6:46 AM
[2025-12-09 Tue (UTC), 12 new articles found for physicschem-ph Chemical Physics]
Reposted by arXiv physics.chem-ph Chemical Physics
Chatterjee, Davis, Podina, Sharma, Bengio, Duval, Voznyy, Hern\'andez-Garcia, Rolnick, Therrien: Adsorption energies are necessary but not sufficient to identify good catalysts https://arxiv.org/abs/2512.05938 https://arxiv.org/pdf/2512.05938 https://arxiv.org/html/2512.05938
December 8, 2025 at 6:43 AM
Chatterjee, Davis, Podina, Sharma, Bengio, Duval, Voznyy, Hern\'andez-Garcia, Rolnick, Therrien: Adsorption energies are necessary but not sufficient to identify good catalysts https://arxiv.org/abs/2512.05938 https://arxiv.org/pdf/2512.05938 https://arxiv.org/html/2512.05938