544 — Физическая химия

The effect of in-phase current and temperature oscillations on the impedance of the cathode catalyst layer in a PEM fuel cell Andrei Kulikovsky · 2026

Model structures and electron transfer properties of conductive nickel-organic nanoribbons in cable bacteria Oliver Russell, Martijn A. Zwijnenburg, Filip J. R. Meysman, Jochen Blumberger · 2026

Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra Lorenzo Restaino, Diego Llorena Prieto, Jukka John, Yorick L. A. Schmerwitz, Elvar Örn Jónsson, Gianluca Levi · 2026

Oscillator Strengths and Transition Dipole Moments from a Simplified Equation-of-Motion Coupled Cluster Formalism within the Frozen-Pair Approximation Seyedehdelaram Jahani, Katharina Boguslawski, Pawel Tecmer · 2026

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework Wang Rui, Liu Dinghao · 2026

Bayesian Sampling of Structural Ensembles: The Role of Ensemble-Counting Measures Ivan Gilardoni, Giovanni Bussi · 2026

Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning Nicholas I. Hausman, Joseph Kelly, Michael S. Chen, Frank Hu, Angela Lee, Andrés Montoya-Castillo, Gabriela S. Schlau-Cohen, Thomas E. Markland · 2026

Dynamics of monohydroxy alcohols with chain-like structures: Hydrogen bonding lifetime, chain swapping, and Debye process Shiwang Cheng, Shalin Patil · 2026

Giant Nonequilibrium Fluctuations at a Reactive Surface Hyun Tae Jung, Hyungjun Kim, Alejandro L. Garcia, Andrew J. Nonaka, John B. Bell, Ishan Srivastava, Changho Kim · 2026

Contrastive learning of dynamical representations for enhanced molecular sampling Kai Zhu, Jintu Zhang, Pietro Novelli, Tingjun Hou, Luigi Bonati · 2026

Carbon Layer Orientation and Closed-Pore Construction Achieving Ultra-Low Specific Surface Area Hard Carbon for High-Performance Na-ion Storage Bowen Wang, Zihan Yang, Minghui Zhao, Wenjie Mai, Qing Xu, Huan Li, Liang Zhang, Chul Gyu Jhun, Le Chen, Wentao Zhang, Jingtai Zhao, Jinliang Li · 2026

Thermodynamics of 2-undecanone + n-alkane mixtures Susana Villa, Fatemeh Pazoki, Juan Antonio González, Fernando Hevia, Daniel Lozano-Martín, Luis Felipe Sanz, João Victor Alves-Laurentino · 2026

Constrained Optimization Algorithms for Orbital Optimization in Quantum Chemistry Junzhe Zhang, Shuoyi Hu, Bing Gu · 2026

Photoinduced enhancement of chemical shift sensitivity to local vibrations Ana Martínez Gutiérrez, Oliver Alexander, Pablo Estévez Alonso, Lorenzo Paoloni, Terry Mullins, André Al-Haddad, Thomas M. Baumann, Rebecca Boll, Christoph Bostedt, Simon Dold, Alberto De Fanis, Gianluca Geloni, Markus Ilchen, Iyas Ismail, Björn Lautenschlager, Tommaso Mazza, Dooshaye Moonshiram, Solène Oberli, Dawei Peng, Ralph Püttner, Svitozar Serkez, Marc Simon, Florian Trinter, Sergey Usenko, Michael Meyer, Jonathan P. Marangos, Jesús González-Vázquez, Daniel E. Rivas, Antonio Picón · 2026

Hydrogen s-electrons as the origin of crystal magnetism beyond spin-orbit coupling Baiqiang Liu, Zhen Gong, Rui Liu, Siyang Liu, Yue Feng, Zhigang Wang · 2026

Thermodynamically consistent modeling of ion exchange membranes in multi-ionic environments Noah Lettner, Felix K. Schwab, Birger Horstmann · 2026

Representation-Induced Symmetry Trapping in Adaptive Variational Quantum Simulations of Multi-Reference Topologies Hermawan Kresno Dipojono · 2026

Characterizing the functional role of quantum coherence in energy transfer Hallmann Óskar Gestsson, Alexandra Olaya-Castro · 2026

Equilibrating continuous-variable open quantum systems using stochastic classical trajectories in path-integral space William H. D. Moore, Stuart C. Althorpe · 2026

Efficient analytic continuation approach to Bethe-Salpeter excitation spectra in selected energy windows Ivan Duchemin, Xavier Blase · 2026

Analyzing Initialization Strategies for the Local Unitary Cluster Jastrow Ansatz within the Quantum-Centric Supercomputing Framework Grier M. Jones, Maforikan J. Amoussou, Maximilian O. Leach, Hans-Arno Jacobsen · 2026

Plateau Gaps of Poisson Correctors Encode Metastable Reaction Rates Sang Yang, Zhixin Peng · 2026

Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps with denser Brillouin zone sampling Shuhang Li, Huanchen Zhai, Francesco A. Evangelista, Timothy C. Berkelbach · 2026

Thermal feedback as a kinetic control mechanism in reaction-diffusion pattern formation Sudip Dutta, Pushpita Ghosh · 2026

Quantum-Classical Hierarchical Equations of Motion Amartya Bose · 2026

The Future of Computing for Materials Science Challenges Phalgun Lolur, Richard P. Padbury, George H. Booth, Katherine Inzani, Nicole Holzmann, Thomas W. Keal, Joseph Montaya, Daniel F. Urban, Thomas Eckl, Emanuele Marsili, Wibe A. de Jong, Jonathan R. Owens, Julian van Velzen · 2026

A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian Prediction Yunhong Lou, Xihang Yue, Xinran Wei, Tianqi Deng, Linchao Zhu · 2026

Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory Jiachen Li, Christopher Hillenbrand, Christian Venturella, Enzhi Chen, Tianyu Zhu · 2026

From Loss Diagnosis to Rational Design: A Unified Analytical Model for Photoelectrochemical Cells Ziyan Pan, Giulia Tagliabue · 2026

Fine-tuning MLIP foundation models: strategies for accuracy and transferability Tamás Lajos Tompa, Eszter Varga-Umbrich, Ilyes Batatia, Alin M. Elena, Noam Bernstein, Gábor Csányi · 2026

How alignment controls heat transport in polymer chains with kinks? Igor V. Parshin, Igor V. Rubtsov, Alexander L. Burin · 2026

Static Effective Hamiltonians for Molecular Systems through RPA-based downfolding Erik Verzijl, Arno Förster · 2026

Correction of the basis set error due to the absence of the electron-electron cusp in the wave function by using an adiabatic correction Anthony Scemama, Andreas Savin · 2026

RLEASE: Reinforcement Learning Efficient Active Space Engine Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins, Kelsey A. Parker, Robert H. Lavroff, Verena A. Neufeld, Arpan Kundu, Arvin Kakekhani, Dario Rocca · 2026

Elucidating the Size of Chemical Space with Assembly Theory Juan Carlos Morales Parra, Keith Y Patarroyo, Abhishek Sharma, David Obeh Alobo, Leroy Cronin · 2026

Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows Shengli Jiang, Jason Wu, Charles M. Schroeder, Michael A. Webb · 2026

Tensor-Network-Based Distributed Quantum Dynamics on Independent Quantum Computers Anurag Dwivedi, Melissa C. Revelle, Daniel S. Lobser, Brian K. McFarland, Edward C. Tortorici, Christopher G. Yale, Susan M. Clark, Philip Richerme, Srinivasan S. Iyengar · 2026

Tailoring soft cavities for robust molecular strong coupling Siddharaj M. Gadge, Adarsh B. Vasista · 2026

Population dynamics of surface-mediated autocatalytic processes Denis S. Grebenkov, Yilin Ye · 2026

Exploratory digital alchemy for colloidal crystal discovery Shih-Kuang, Lee, Sun-Ting Tsai, Sharon C. Glotzer · 2026

Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives Lorenzo Restaino, Giulia Gamboni, Elli Selenius, Gianluca Levi · 2026

Spin-Polarized Oxygen Evolution in Chiral-Molecule-Modified Plasmonic Photoanodes Priscila Vensaus, Milad Sabzehparvar, Fatemeh Kiani, Germán García Martínez, Giulia Tagliabue · 2026

A Comparative Study of Exponential Sum-Connectivity and Product-Connectivity Gourava Indices for Benzenoid Hydrocarbons H. M. Nagesh, B. Azghar Pasha, U. Vijaya Chandra Kumar, Narahari N · 2026

Static Electric Fields as a Model for Hydrogen-Bond-Induced Dissociation of HF and HCl Megan Grace, Avdhoot Datar · 2026

Helicity-Resolved Spatiotemporal Mapping of Chiral Plexcitons in Helicoids Jeong Hyun Han, Sankaran Ramesh, Jaeyeon Jo, Pavel Chabera, Ryeong Myeong Kim, Sung Hoon Cho, In Han Ha, Amitav Sahu, Yoonsang Tak, Jiawei Lv, Miyoung Kim, Ki Tae Nam, Tönu Pullerits · 2026

Persistent singlet electronic character in the multiexcitonic triplet-pair state of strongly coupled pentacene singlet fission dimers Atandrita Bhattacharyya, Namana Venkatareddy, Sanjoy Patra, Kanad Majumder, Vithoba Hugar, Satish Patil, Manish Jain, Vivek Tiwari · 2026

Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration Junyi Gong, Zijie Qiu, Ben Zhong Tang · 2026

Collisional excitation of H$_2$CO by He: Experimental validation of state-of-the-art scattering calculations Chinmai Sai Jureddy, Sandor Demes, Francesca Tonolo, Francois Lique, Ian R. Sims · 2026

Elucidating the Control of Circular Dichroism in Ion Yield via Chirped Pulses with Purposeful Models Leon A. Kerber, Daniel M. Reich · 2026

Symplectic and Thermodynamically Consistent Molecular Dynamics in the Frequency Domain Kyunghoon Han, Alexandre Tkatchenko, Joshua T. Berryman · 2026

Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States Lorenzo Restaino, Jukka John, Diego Llorena Prieto, Yorick L. A. Schmerwitz, Elvar Örn Jónsson, Gianluca Levi · 2026

Coupling of diffusion and reaction in a thin cylindrical tube: Methodological drawbacks of the Fick--Jacobs approach Sergey D. Traytak, Timofey V. Fedoseev · 2026

Transferable Machine Learning of Electronic Hamiltonians with Superposition-of-Atomic-Potentials Features Chaoqun Zhang, Christian Venturella, Enzhi Chen, Tianyu Zhu · 2026

Non-covalent Interactions at cm$^{-1}$ Accuracy: Data Efficient Physics-Informed Distillation for Machine Learning Interatomic Potentials Yulin Shen, Shahzad Akram, Louis Primeau, Gen Zu, Konstantinos D. Vogiatzis, Yang Zhang, Adrian Del Maestro · 2026

Variational low-energy subspaces for chemically accurate excited states Clemens Giuliani, Rocco Martinazzo, Giuseppe Carleo, Riccardo Rossi · 2026

Methods for Inferring Interaction Potentials from Cross-Linking Mass Spectrometry Data Börries von Seggern, Mohsen Sadeghi · 2026

Graph Neural Networks for Fast Operator Selection in Adaptive VQE Javad Vahedi, Hadi H. Arefi · 2026

When Three-Dimensional Conformer Ensembles Improve Molecular Property Prediction Beyond Two-Dimensional Fingerprints: A Systematic Study Bryan Cheng, Austin Jin, Jasper Zhang · 2026

Collisional energy transfer in ethanimine + He system Vivek Vijay, Francesca Tonolo, Ernesto Quintas-Sánchez, Adrian Batista Planas, Carolin Joy, Richard Dawes, François Lique, Dmitri Babikov · 2026

Quantum Mechanical Studies of Photodissociation Dynamics on Quantum Computers Zikun Zhuang, Chengdong Yang, Yuchen Wang, Dong H. Zhang, Bin Zhao · 2026

Influence of CeO$_2$MnO$_x$ heterostructure on Hydrogen Peroxide Electrogeneration on Carbon-Based Catalysts Caroline de O. Carrilho, Juliana M. S. de Jesus, João Paulo C. Moura, Dara Silva Santos, Aline B. Trench, Caio Machado Fernandes, Aila O. Santos, Odivaldo C. Alves, Júlio C. M. Silva, Mauro C. dos Santos · 2026

The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials Hossein Mirhosseini, Tiziano M. A. Müller, Matthias Krack, Thomas D. Kühne, Jürg Hutter · 2026

The Fuel Optimizer: A Data-Driven Numerical Framework for Formulation of Aviation Turbine Fuel Ana Larrañaga, Steven L. Brunton, Jacobo Porteiro, Dario Lopez-Pintor · 2026

Full-State and Reduced-Moment Encodings: A Representation-Level View of Equilibrium Quantum Many-Body Theory Nan Sheng · 2026

Approximating Hartree-Fock theory via an efficiently local reformulation Trine Kay Quady, Eric Neuscamman · 2026

Bath-induced deviations from Gibbs statistics for strongly interacting oscillators Felipe Recabal, Adrian E. Rubio Lopez, Johannes Schachenmayer, Felipe Herrera · 2026

Revealing Wavelength- and Size-Dependent CO2 Reduction Selectivity via Operando Scanning Photo-Electrochemical Microscopy Fatemeh Kiani, Milad Sabzehparvar, Priscila Vensaus, Elif Nur Dayi, Olga D'Anania, Tarique Anwar, Nuria Lopez, Ravishankar Sundararaman, Giulia Tagliabue · 2026

The Map of Parameter Space in Double Microwave Shielding Hubert J. Jóźwiak, Ian Stevenson, Sebastian Will, Tijs Karman · 2026

Parahydrogen Cooling of Nuclear Spin Chains at Hypogeomagnetic Fields Alexey Kiryutin, Danil Markelov, Ivan Zhukov, Erik Van Dyke, Alexandra Yurkovskaya, Danila Barskiy · 2026

RPA as a Hessian Closure: Effective Functionals and Source-Variable Duality Across DFT, LR-TDDFT, 1RDMFT, and MBPT Nan Sheng · 2026

Quantifying Electronic and Vibronic Contributions to Charge Transfer at the Nanoscale Jessica Martinez, Eric Duverger, Michele Pavanello, Damien Riedel · 2026

Controlled Chemical Signaling between Enzymatic Nanomotors Shuqin Chen, Giorgio Lovato, Oriol Jutglar Soler, Daniel Sánchez-deAlcázar, Ramin Golestanian, Samuel Sánchez · 2026

Spin dynamics and ortho-para conversion in H$_{2}$O at the gas-ice phase transition in external magnetic fields Chrysovalantis S. Kannis, Ralf Engels, Nicolas Faatz, Simon J. Pütz, Markus Büscher · 2026

Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerization Chen-Hui Shu, Yi Zheng, Tao Lin, Li-Xia Kang, Zhang Qu, Zhi-Yu Wang, Ying Wang, Zheng-Yang Huang, Qian Liu, Hang Xu, Chong Chen, Yangfan Wu, Longteng Xiao, Mengxi Liu, Xiaohui Qiu, Pei-Nian Liu, Deng-Yuan Li · 2026

Manifold Diffusion for Structure Generation of Transition Metal Complexes Luca Schaufelberger, Kjell Jorner · 2026

Variational free complement method with Gaussian-expanded complement functions: convergence with fixed Gaussian expansion length Cong Wang · 2026

Control of Electrons Spin Eliminates Hydrogen Peroxide Formation During Water Splitting Wilbert Mtangi, Francesco Tassinari, Kiran Vankayala, Andreas Vargas Jentzsch, Beatrice Adelizzi, Anja R. A. Palmans, Claudio Fontanesi, E. W. Meijer, Ron Naaman · 2026

Aqueous-alcohol mixtures in dimension two: miscibility and micro-segregation Camille de la Vaissiere, Ayse Butuner, Aurélien Perera · 2026

A Comparative Study of Exponential Sum-Connectivity and Product-Connectivity Gourava Indices for Benzenoid Hydrocarbons H. M. Nagesh, B. Azghar Pasha, U. Vijaya Chandra Kumar, Narahari N · 2026

Quantum computing for accurate large-scale electronic-structure calculations: DFT-embedded, post-processed quantum-selected configuration interaction Tuan Minh Do, Yuichiro Yoshida, Tomoya Shiota, Wataru Mizukami · 2026

ИСПОЛЬЗОВАНИЕ МЕТОДА СОРЕВНОВАНИЯ ДЛЯ ПОВЫШЕНИЯ АКТИВНОСТИ УЧАЩИХСЯ НА УРОКАХ ХИМИИ Мелибоева Г. С. · 2024

ИСПОЛЬЗОВАНИЕ ТЕХНОЛОГИЙ ДОПОЛНЕННОЙ РЕАЛЬНОСТИ ДЛЯ ОБУЧЕНИЯ ФИЗИКЕ И ХИМИИ Лешкова О. В., Лунëв К. А. · 2023

ОЦЕНКА КАЧЕСТВА ТЕСТОВЫХ ЗАДАНИЙ ДЛЯ МОДУЛЬНОГО КОНТРОЛЯ ЗНАНИЙ ПО ДИСЦИПЛИНЕ «ФИЗИЧЕСКАЯ И КОЛЛОИДНАЯ ХИМИЯ» А. Е. Бедарик, З. С. Кунцевич · 2024

Shallow Electronic State Preparation for Quantum Chemistry with Quantum Monte Carlo Pre-Selection Eline Welling, Lila Cadi-Tazi, Alex J. W. Thom, Maria-Andreea Filip · 2026

Thermal chemical reactivity in Frenkel exciton-polariton cavities Bingyu Cui, Abraham Nitzan · 2026

Crystallisation kinetics of supercooled liquid palladium Zuzanna Kostera, Christian Bressler, Przemyslaw Dziegielewski, Wojciech Gawelda, Konstantinos Georgarakis, Dmitry Khakhulin, Oleksii I. Liubchenko, Adam Olczak, Angel Rodriguez-Fernandez, Ryszard Sobierajski, Klaus Sokolowski-Tinten, Peihao Sun, Robert W. E. van de Kruijs, Hazem Yousef, Peter Zalden, Jerzy Antonowicz · 2026

Raman spectroscopy at metal interfaces: A numerical study of the strong coupling regime Zeyu Zhou, Maxim Sukharev, Abraham Nitzan, Joseph Eli Subotnik · 2026

Electron spectra from strong-field enhanced ionization in heavy water Eleanor Weckwerth, Chuan Cheng, Ian Gabalski, Andrew J. Howard, Mathew Britton, Aaron M. Ghrist, Haoran Ma, Salma A. Mohideen, Philip H. Bucksbaum · 2026

Full Quantum and Mixed Quantum--Classical Dynamics of Hot Exciton Cooling in Semiconductor Nanocrystals Bokang Hou, Johan E. Runeson, Samuel L. Rudge, Salvatore Gatto, Hans-Dieter Meyer, Michael Thoss, Eran Rabani · 2026

Automated Unitary Coupled Cluster Circuit Design via Differentiable Quantum Architecture Search Jianpeng Chen, Zirui Sheng, Cunxi Gong, Weitang Li · 2026

Diagrammatic Monte Carlo for positron-molecule many-body theory T. A. Scott, S. K. Gregg, D. G. Green · 2026

Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization Jeronimo Lira, Juan E. Peralta · 2026

Vibrations Drive Ultrafast Intersystem Crossing of a Photoexcited Cr(III) Complex Ying You, James K. McCusker, Arshad Mehmood, Benjamin G. Levine · 2026

SEDACS: A Scalable Framework for Complex Chemistry Simulations Cheng-Han Li, Joshua Finkelstein, Maksim Kulichenko, Rae A. Corrigan Grove, Sergei Tretiak, Michael E. Wall, Anders M. N. Niklasson, Christian F. A. Negre · 2026

Spin-Dependent Electron Transport through Bacterial Cell Surface Multiheme Electron Conduits Suryakant Mishra, Sahand Pirbadian, Amit Kumar Mondal, Mohamed Y. El-Naggar, Ron Naaman · 2026

Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching Alston Lo, Luka Mucko, Austin H. Cheng, Andy Cai, Alastair J. A. Price, Wojciech Matusik, Alán Aspuru-Guzik · 2026

Valence Ionization Of Water Clusters Formed Inside Helium Nanodroplets Subhendu De, Sivarama Krishnan, Niklas Sheel, Keshav Sishodia, Robert Richter, Marcel Mudrich, Florent Calvo, Ltaief Ben Ltaief · 2026

Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory Yichi Zhang, Farshad Shiri, Jun Yang · 2026

Approximate Label Symmetries Improve Data Scaling Scott Y. H. Kim, Mathis Lechaume-Robert, O. Anatole von Lilienfeld · 2026

DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials Laurence I. Midgley, Chen Lin, J. Harry Moore, Flaviano Della Pia, Javier Antorán, Sten O. Nilsson Lill, Emma S. E. Eriksson, Felix A. Faber, Lars Tornberg, Anders Broo, Gábor Csányi · 2026

Dyck language and fermionic second quantization: I. Theory Jérémy Morere, Thibaud Etienne · 2026

The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes Pawel Dabrowski-Tumanski, Bartosz Topolski, Dariusz Plewczynski, Tomasz Jetka · 2026

A Phase Space Signature of Quantum Roaming in Chesnavich's Model Stephen Wiggins · 2026

MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials Etinosa Osaro, Santosh Adhikari, Stamatia Zavitsanou, Kelsey Parker, Dario Rocca · 2026

All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics Jacob Adamski, Vibin Abraham, Dominika Zgid · 2026

Richardson-Gaudin states of non-zero seniority III: The Perfect-Pairing limit Paul A. Johnson · 2026

A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems Yunhao Liu, Wenjie Dou · 2026

An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K Xiaoke He, Hsiao-Yi Tsai, Ziwei Chai, Junwen Yin, Zhongfei Xu, Li-Min Liu · 2026

Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy Nitik Bhatia, Ondrej Krejci, Patrick Rinke · 2026

Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices Michał Hapka, Aleksandra Tucholska, Katarzyna Pernal · 2026

FNO-CCSDTQ(5)$_Λ$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry Gregory H. Jones, Aditya Barman, Margarita Shepelenko, Jan M. L. Martin · 2026

MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties Andreas Burger, Luca Thiede, Abdulrahman Aldossary, Jorge A. Campos-Gonzalez-Angulo, Alex Zook, Jérôme Florian Gonthier, Alán Aspuru-Guzik · 2026

A Systematic Evaluation of Molecular Mixture Behavior Prediction Roel J. Leenhouts, Nathan K. Morgan, William Green, Jan G. Rittig, Florence H. Vermeire · 2026

Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH Mark E Casida, Abraham Ponra, Gadzikano Munyuki, Bharathi Natarajan · 2026

Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects Xinrui Yang, Zhigang Wang · 2026

Multitask learning with semiempirical orbital charges enables sample-efficient MLIPs Ihor Neporozhnii, Sjoerd Hoogland, Oleksandr Voznyy · 2026

DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials Yehudit Aperstein, Alexander Apartsin · 2026

Analytic first order nonadiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory Xiaoli Wang, Xingwen Wang, Zikuan Wang, Wenjian Liu · 2026

Electronic Structure in a Phase Space, non-Born-Oppenheimer Framework: Geometric Forces and Moody-Shapere-Wilzcek Revisited Mansi Bhati, D. Vale Cofer-Shabica, Jonathan I. Rawlinson, Robert G. Littlejohn, Joseph Subotnik, Nadine C. Bradbury · 2026

Terahertz-induced local-field dynamics and transient birefringence in aqueous electrolytes Naveen Kumar Kaliannan, Thomas D. Kühne, Hossam Elgabarty · 2026

Machine Learning Multiscale Interactions Àlex Solé, Sergio Suárez-Dou, Albert Mosella-Montoro, Silvia Gómez-Coca, Eliseo Ruiz, Alexandre Tkatchenko, Javier Ruiz-Hidalgo · 2026

Mutual information and mutual correlation: their spin-free formulations and comparison Jiri Pittner · 2026

Harnessing AtomisticSkills for Agentic Atomistic Research Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, Artur Lyssenko, Sathya Edamadaka, Jurgis Ruza, Xiaochen Du, Nofit Segal, Jesus Diaz Sanchez, Mingrou Xie, Ty Perez, Yu Yao, Miguel Steiner, Sauradeep Majumdar, Charles B. Musgrave, Anirban Chandra, Abhirup Patra, Detlef Hohl, Connor W. Coley, Ju Li, Rafael Gómez-Bombarelli · 2026

Spin-Adapted TDDFT Xiaoyu Zhang, Tai Wang · 2026

Excited States from Restricted Open Shell Plane-Wave DFT Michael J. Sahre, Marco Romanelli, Martijn Marsman, Leticia González, Georg Kresse · 2026

Security Metrics for Nonlinear Optical Light Sources from Interferometric Field Reconstruction Zijian Gan, Shuyue Feng, Camryn J. Gloor, Wei You, Andrew M. Moran · 2026

Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2 Yueyang Zhang, Wei Wu, Peifeng Su · 2026

How reproducible are first-principles simulations of liquid water? Niamh ONeill, Benjamin X. Shi, William J. Baldwin, Albert P. Bartok, Chris J. Pickard, Angelos Michaelides, Gabor Csanyi, Timothy C. Berkelbach · 2026

Dyck language and fermionic second quantization: II. Applications Jérémy Morere, Thibaud Etienne · 2026

Digging into the Massive Protostar S255IR NIRS3: A Study of Nitrogen-Bearing Molecules and Their Prebiotic Chemistry Arijit Manna, Sabyasachi Pal, Tapas Baug, Ariful Hoque, Sandip Dutta, Sekhar Sinha, Sushanta Kumar Mondal · 2026

Real-Time Time-Dependent Density Functional Theory for Pump-Probe Spectroscopies Torsha Moitra · 2026

Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis Nicholas J. Boyer, Sharon Hammes-Schiffer · 2026

UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations Wei Zhang, Kun Li, Jiameng Chen, Jiajun Yu, Yizhen Zheng, Duanhua Cao, Wenbin Hu · 2026

DynaMate2: Democratization of Agentic AI for Expert-Designed Custom Workflows Orlando A. Mendible-Barreto, Ajay Vallabh, Ubaldo M. Córdova-Figueroa, Yamil J. Colón · 2026

Transformer refined quantum sampling for strongly correlated electronic structure Xiongzhi Zeng, Ming Gong, Bowen Kan, Yi Fan, Huan Ma, Jianbin Cai, Yancheng Liu, Naibin Zhou, Tao Jiang, Shaojun Guo, Zhijie Fan, Zongkang Zhang, Yuan Li, Sirui Cao, Kai Yan, Xiaobo Zhu, Yi Luo, Honghui Shang, Zhenyu Li, Jian-Wei Pan, Jinlong Yang · 2026

Transport-preserving neural ab initio scattering kernels for rarefied binary gas mixtures Ehsan Roohi · 2026

Unravelling Chemical Exchanges Through Steady State Free Precession NMR Sundaresan Jayanthi, Adonis Lupulescu, Mark Shif, Zuzana Osifova, Lucio Frydman · 2026

Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water Jan Kessler, Thomas Spura, Kristof Karhan, Thomas D. Kühne · 2026

Modelling the photocatalytic oxidation of methane and other air pollutants for applications in ventilation systems Samuel D. Tomlinson, Aliki Marina Tsopelakou, Tzia Ming Onn, Steven R. H. Barrett, Adam M. Boies, Shaun Fitzgerald · 2026

Absorbing Many-Body Correlations into Core-Optimized Orbitals Hao Zhang, Matthew Otten · 2026

Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields Rémi Schlama, Philippe Schwaller · 2026

Chirality-sensitive mobility and dissipation of Brownian motion on a helical landscape Debankur Bhattacharyya, Abraham Nitzan · 2026

Spin-Adapted TDDFT Xiaoyu Zhang, Tai Wang · 2026

Prebiotic magnetite enables chirality-magnetic surface feedback Jose A. P. M. Devienne, Ziwei Liu, Clancy Z. Jiang, Nicholas J. Tosca, Thomas Ginnis, Dimitar D. Sasselov, Richard J. Harrison, S. Furkan Ozturk · 2026

Quantum master equation approach for the multiphonon up-pumping model Jiong Cheng, Yanqiang Yang, Wenlin Li, Xun Li · 2026

Cavity-modified exciton-exciton annihilation in disordered molecular systems I. Sokolovskii, B. S. Humphries, J. Blumberger, G. Groenhof · 2026

Generative Pseudo-Force Fields for Molecular Generation Stefaan Simon Pierre Hessmann, Khaled Kahouli, Stefan Gugler, Michael Plainer, Frank Noé, Klaus-Robert Müller, Niklas Wolf Andreas Gebauer · 2026

Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches Jiayu Peng, Peichen Zhong · 2026

MPINeuralODE: Multiple-Initial-Condition Physics-Informed Neural ODEs for Globally Consistent Dynamical System Learning Lake Yang, Antonio Malpica-Morales, Frank Ioannis Papadakis Wood, Serafim Kalliadasis · 2026

Markov State Model for the forced unfolding of a small peptide Marco Oestereich, Jürgen Gauss, Gregor Diezemann · 2026

Fluorescence and Relaxation Dynamics of Cesium in Argon Matrices: Multiple Trapping Sites and Host-Guest Interactions S. Lahs, H. Dinesan, S. Mahapatra, W. Chin, C. Crepin, L. Dontot, J. Douady, B. Gervais, D. Comparat · 2026

Reduced Dynamical Maps in Finite Temperature Vibronic Coupling Models via Choi Matrices: Numerical Methods and Applications Raffaele Borrelli, Hideaki Takahashi · 2026

pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods Vladimir Fishman, Jan M. L. Martin · 2026

On the Regularity and Interpolation of Coupled Cluster Amplitudes in Canonical Orbital Basis Jonas Beck, Benjamin Stamm · 2026

Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation Christoph Brunken, Titouan Cormier, Lucien Walewski, Marco Carobene, Yessine Khanfir, Zachary Weller-Davies, Miguel Bragança, Armand Picard, Adrien Pichard, Leon Wehrhan, Heloise Chomet, Eszter Varga-Umbrich, Marie Bluntzer, Massimo Bortone, Valentin Heyraud, Silvia Acosta-Gutiérrez, Jules Tilly, Olivier Peltre · 2026

Thermodynamic and structural behavior of one-dimensional divalent patchy hard rods: Wertheim's first-order thermodynamic perturbation theory versus exact results Ana M. Montero, Andrés Santos, Péter Gurin, Szabolcs Varga · 2026

Microscopic Nonaffine Deformation Theory of LAOS in Polymers Dario Nichetti, Alessio Zaccone · 2026

Information-Theoretic Appraisal of Electron Densities Abdulrahman Y. Zamani, Kevin Carter-Fenk · 2026

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PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly Philipp Höllmer, Nicole Smina, John P. Marquardt, Michael S. Chen, Steven van Kesteren, Stefano Sacanna, Glen M. Hocky · 2026

THEMol dataset: Torsion, Hessian, and Energy of Molecules Jiashu Liang, Tianze Zheng, Yu Xia, Xingyuan Xu, Xu Han, Zhi Wang, Siyuan Liu, Ailun Wang, Yu Liu, Shiqian Tan, Dongfei Liu, Zhichen Pu, Yuanheng Wang, Qiming Sun, Xiaojie Wu, Wen Yan · 2026

Categorification of Chemical Reactions: a bottom-up tower from stoichiometry to quantum structure Kyunghoon Han · 2026

Fast contracted Clebsch--Gordan tensor products for equivariant graph neural networks Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz · 2026

Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics Jorge Charry, Alexandre Tkatchenko · 2026

LEAP: A closed-loop framework for perovskite precursor additive discovery Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao, Peng-Jie Guo, Cheng Mu, Zhong-Yi Lu · 2026

Low-energy electron attachment to $\text{NO}_2$: absolute cross sections Ana I. Lozano, Francisco Blanco, Juan C. Oller, Paulo Limão-Vieira, Gustavo García · 2026

Design Principles for Singlet Fission in Aza-BODIPY Dimers: Spacer-Controlled Electronic Structure and Energy Ordering Sophiya Goyal, S. Rajagopala Reddy · 2026

Partially reactive force field for the UiO-66 metal-organic framework Akanksha Nawani, Rocio Semino · 2026

Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton Thomas Spura, Hossam Elgabarty, Thomas D. Kühne · 2026

A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry Aditya Barman, Gregory H. Jones, Jan M. L. Martin · 2026

FNO-CCSDTQ(5)$_Λ$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry Gregory H. Jones, Aditya Barman, Margarita Shepelenko, Jan M. L. Martin · 2026

Accelerating charging dynamics of electric double-layer capacitors Megh Dutta, Ivan Palaia, Emmanuel Trizac, Benjamin Rotenberg · 2026

Enhanced Ionic Conductivity of confined Ionic-Liquid in Angstrom-scale 2D channels Jing Yang, Raj Kumar Gogoi, Chen Ming, Louis A. Maduro, Abdulghani Ismail, Hiran Jyothilal, Kalluvadi Veetil Saurav, Rongrong Qi, Ravalika Sajja, Ashok Keerthi, Robert A. W. Dryfe, Alexei A Kornyshev, Boya Radha · 2026

Free-particle Green's function matrix elements over spherical Gaussian and plane-wave-modulated Gaussian basis functions Dibyendu Mahato, Wojciech Skomorowski · 2026

Reinforcement Learning Assisted Quantum Simulation of Many-Body Excited States and Real-Time Dynamics Jiaji Zhang, Lipeng Chen, Carlos L. Benavides-Riveros · 2026

Helium Bubbles in Liquid Lead Lithium Solutions: Pressure Inhomogeneities at Interfaces and Non Ideal Mixture Effects Edgar Alvarez-Galera, Jordi Marti, Lluis Batet · 2026

Single-Photon Double Ionization of Ozone Veronica Daver Ideböhn, Antoine Gloriod, Richard J. Squibb, Andreas Hult Roos, Nihar Ranjan Behera, Ishita Kanungo, Elias Gustafsson, Simon Gällblad, Saga Berglund, Emelie Olsson, Gunnar Öhrwall, Gunnar Nyman, John M. Dyke, John H. D. Eland, Majdi Hochlaf, Raimund Feifel · 2026

TSAgent: An Agentic Workflow for Autonomous Transition State Search Varun Madhavan, Ankit Mathanker, Dean M. Sweeney, Oluwatosin A. Ohiro, Yixin Wang, Bryan R. Goldsmith · 2026

A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules Jiahui Zhang, Yifei Zhu, Chuqiao Feng, Yingjin Ma, Chao Xu, Zhenggang Lan · 2026

Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer Rao Uzair Ahmad, Fahd Sikandar Khan, Nasir Javed · 2026

Observation of spontaneous N-bearing PAH formation using ion trap: a new formation pathway in the interstellar medium Siddhartha S. Payra, Pratikkumar Thakkar, Shiv Gupta, Ruth Ann Mathews, Yash Lenka, Saurav Dutta, Nihar Ranjan Behera, Krishna R. Nandipati, G. Aravind · 2026

Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor Jiyeon Kim, Byungju Lee, Won-Yong Shin · 2026

Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis Nima Karimitari, Jacob Clary, Derek Vigil-Fowler, Ravishankar Sundararaman, Gábor Csányi, Christopher Sutton · 2026

Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators S. A. Shteingolts, Salman N. Salman, Dan Mendels · 2026

Polarizable Embedding QM/MM for Periodic Systems Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen, Timo Jacob, Hannes Jónsson, Elvar Örn Jónsson · 2026

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Data-driven complete basis set limit estimates from a minimal auxiliary basis Nicolas Grimblat, Gabriel Klassen, Guido Falk von Rudorff · 2026

Charge-sensitive vibrational modes in BEDT-TTF salts: Signatures of charge ordering and site charge Savita Priya, Martin Dressel, Jesse Liebman, Natalia Drichko · 2026

LeanBET: Formally-verified surface area calculations in Lean Ejike D. Ugwuanyi, Colin T. Jones, John Velkey, Tyler R. Josephson · 2026

Quantum Solvers for Nonlinear Matrix Equations in Quantum Chemistry Pablo Rodenas-Ruiz, Andrew Zhao, Joonho Lee · 2026

Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication Xinran Wei, Yan Pan, Fusong Ju, Zehao Zhou, Yihong Zhang, Lin Huang, Jianwei Zhu, Jia Zhang, Huanhuan Xia, Bin Shao, Tao Qin · 2026

Physical probes expose and alleviate chemical-environment collapse in molecular representations Jiebin Fang, Zidi Yan, Churu Mao, Yongjun Jiang, Xinyi Tang, Lei Miao, Dan Lu, Yun Huang, Wanjing Ding, Zhongjun Ma · 2026

QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space Pablo Martínez Crespo, Stefano Ribes, Martin Rahm, Richard Beckmann, Robert S. Jordan, Marisa Gliege, Santiago Miret, Vijay Kris Narasimhan, Rocío Mercado · 2026

State Localization and Selective Charge Filtering Near a Null Point Sanjoy Patra, Jibin Sivanarayan, Vivek N. Bhat, Philip D. Maret, Atandrita Bhattacharyya, Sayan Ghosh, Mahesh Hariharan, Vivek Tiwari · 2026

Explicitly Correlated Gaussian Basis Approach to Periodic Systems Kalman Varga · 2026

Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics Sanya Murdeshwar, Sanjit Shashi, Kevin Bachelor, William Noid, Ashwin Lokapally, Razvan Marinescu · 2026

PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly Philipp Höllmer, Nicole Smina, John P. Marquardt, Michael S. Chen, Steven van Kesteren, Stefano Sacanna, Glen M. Hocky · 2026

Rotational energy levels in the ground vibrational state of methane with kHz-level accuracy from comb-referenced double-resonance and Lamb-dip spectroscopies Vinicius Silva de Oliveira, Isak Silander, Hiroyuki Sasada, Sho Okubo, Hajima Inaba, Kevin K. Lehmann, Aleksandra Foltynowicz · 2026

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