Raghunathan Ramakrishnan: A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization https://arxiv.org/abs/2604.17357 https://arxiv.org/pdf/2604.17357 https://arxiv.org/html/2604.17357

Junting Yu, Shuo-Hui Li, Ding Pan: Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics https://arxiv.org/abs/2604.17076 https://arxiv.org/pdf/2604.17076 https://arxiv.org/html/2604.17076

Est\^ev\~ao V. B. de Oliveira, Muhammad Shaeer Moeed, Pierre-Nicholas Roy: Effective theory of quantum phases in the dipolar planar rotor chain https://arxiv.org/abs/2604.16999 https://arxiv.org/pdf/2604.16999 https://arxiv.org/html/2604.16999

Qian Wang, Calvin Ku, Jyh-Pin Chou, Peng-Jen Chen, Alice Hu, Min-Hsiu Hsieh: Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations https://arxiv.org/abs/2604.16928 https://arxiv.org/pdf/2604.16928 https://arxiv.org/html/2604.16928

Javier Hern\'andez-Rodr\'iguez, Alberto Mart\'in Santa Dar\'ia, Susana G\'omez-Carrasco, Sandra G\'omez: Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles https://arxiv.org/abs/2604.16897 https://arxiv.org/pdf/2604.16897 https://arxiv.org/html/2604.16897

[2026-04-21 Tue (UTC), 5 new articles found for physicschem-ph Chemical Physics]

Eric W. Fischer, Michael Roemelt: Spin-cavity interactions in relativistic Jahn-Teller systems under strong light-matter coupling https://arxiv.org/abs/2604.16134 https://arxiv.org/pdf/2604.16134 https://arxiv.org/html/2604.16134

Pratiksha Gaikwad, Krisztina Zsigmond, Ramon Alain Miranda-Quintana: Geminal wavefunction models in chemistry https://arxiv.org/abs/2604.16133 https://arxiv.org/pdf/2604.16133 https://arxiv.org/html/2604.16133

Yuqi Wang, Wei-Hai Fang, Zhendong Li: Multi-reference GW approximation for strongly correlated molecules https://arxiv.org/abs/2604.16013 https://arxiv.org/pdf/2604.16013 https://arxiv.org/html/2604.16013

Pontus Svensson, et al.: Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response https://arxiv.org/abs/2604.15934 https://arxiv.org/pdf/2604.15934 https://arxiv.org/html/2604.15934

Tomoki Ogihara, Yusuke Hiejima, Ayano Chiba: Host-guest co-amorphous structure revealed by the suppression of the first sharp diffraction peak in isotactic poly(4-methyl-1-pentene) https://arxiv.org/abs/2604.15892 https://arxiv.org/pdf/2604.15892 https://arxiv.org/html/2604.15892

Ying, Bustamante, Bonaf\'e, Richardson, Ruggenthaler, Sukharev, Rubio, Nitzan: Linear and nonlinear vibrational excitation driven by molecular polaritons https://arxiv.org/abs/2604.15685 https://arxiv.org/pdf/2604.15685 https://arxiv.org/html/2604.15685

[2026-04-20 Mon (UTC), 6 new articles found for physicschem-ph Chemical Physics]

Lukas Konecny, Muhammed A. Dada, Daniel R. Nascimento, Michal Repisky: Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach https://arxiv.org/abs/2604.15126 https://arxiv.org/pdf/2604.15126 https://arxiv.org/html/2604.15126

Rahul Chakraborty, Pawe{\l} Tecmer: Frozen density embedding with pCCD electron densities https://arxiv.org/abs/2604.14904 https://arxiv.org/pdf/2604.14904 https://arxiv.org/html/2604.14904

Amante, Panzera, Centi, Xie, Hassanali, Saitta, Cassone: Interfacial Electric Fields in Water Nanodroplets are Weakly Dependent on Curvature and pH https://arxiv.org/abs/2604.14784 https://arxiv.org/pdf/2604.14784 https://arxiv.org/html/2604.14784

[2026-04-17 Fri (UTC), 3 new articles found for physicschem-ph Chemical Physics]

Katharina Boguslawski, Pawe{\l} Tecmer: EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States https://arxiv.org/abs/2604.13009 https://arxiv.org/pdf/2604.13009 https://arxiv.org/html/2604.13009

Sudipta Chakraborty, Muskan Begom, Xubo Wang, Achintya Kumar Dutta: Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive ... https://arxiv.org/abs/2604.12914 https://arxiv.org/pdf/2604.12914 https://arxiv.org/html/2604.12914

Qu, Houston, Yu, Nandi, Bowman, Andreichev, K\"aser, Meuwly: Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate https://arxiv.org/abs/2604.12877 https://arxiv.org/pdf/2604.12877 https://arxiv.org/html/2604.12877

Mathews, Zhu, Guerra, Servio, Rey: Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and Properties https://arxiv.org/abs/2604.12861 https://arxiv.org/pdf/2604.12861 https://arxiv.org/html/2604.12861

Ji\v{r}\'i Jano\v{s}, et al.: Perspective on a challenge: predicting the photochemistry of cyclobutanone https://arxiv.org/abs/2604.12749 https://arxiv.org/pdf/2604.12749 https://arxiv.org/html/2604.12749

Rhyan Barrett, Sophia Wesely, Julia Westermayr: Transferable excited-state dynamics enable screening of fluorescent protein chromophores https://arxiv.org/abs/2604.12699 https://arxiv.org/pdf/2604.12699 https://arxiv.org/html/2604.12699

Yu-Chen Wang, Jeremy O. Richardson: Exact tunneling splittings from path-integral hybrid Monte Carlo with enveloping bridging potentials https://arxiv.org/abs/2604.12639 https://arxiv.org/pdf/2604.12639 https://arxiv.org/html/2604.12639

Lea Zupan, Yu-Chen Wang, Jeremy O. Richardson: Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics https://arxiv.org/abs/2604.12638 https://arxiv.org/pdf/2604.12638 https://arxiv.org/html/2604.12638

Andrea Bonvicini, Sonia Coriani, Beno\^it Champagne: Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence Problem https://arxiv.org/abs/2604.12386 https://arxiv.org/pdf/2604.12386 https://arxiv.org/html/2604.12386

Mohit Chaudhary, Hans-Christian Weissker, Daniele Toffoli, Mauro Stener, Victor Despr\'e, Franck Rabilloud, Jean Lerm\'e, Rajarshi Sinha-Roy: Surface Plasmons in the Continuum https://arxiv.org/abs/2604.12008 https://arxiv.org/pdf/2604.12008 https://arxiv.org/html/2604.12008

Hannes Kneiding, Luc\'ia Mor\'an-Gonz\'alez, Nishamol Kuriakose, Ainara Nova, David Balcells: Inverse Design of Inorganic Compounds with Generative AI https://arxiv.org/abs/2604.11827 https://arxiv.org/pdf/2604.11827 https://arxiv.org/html/2604.11827

[2026-04-15 Wed (UTC), 11 new articles found for physicschem-ph Chemical Physics]

Lucien Dupuy, Toni Chiti, J\'er\'emy Morere, Emmanuel Fromager: Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities https://arxiv.org/abs/2604.11191 https://arxiv.org/pdf/2604.11191 https://arxiv.org/html/2604.11191