544 — Физическая химия

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

Activity enhances transport while competing interactions preserve structure in colloidal microphase formers Horacio Serna, José Martín-Roca, Ariel G. Meyra, Eva G. Noya · 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

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

ИННОВАЦИОННЫЕ ТЕХНОЛОГИИ В "ФИЗИЧЕСКОЙ ХИМИИ" Лиховид Л. Д., Яковлева А. А. · 2023

Прикладные разработки Института химии силикатов им. И. В. Гребенщикова от создания до 1990-х гг. Историческая справка Наталья Геральдовна Тюрнина, Зоя Геральдовна Тюрнина · 2024

Исследование адсорбционных свойств наноалмазов методом обращенной газовой хроматографии Смуров Иван Максимович, Ходько Никита Сергеевич, Дорджеева Ангелина Витальевна, Конюхов Валерий Юрьевич, Стрельникова Татьяна Анатольевна · 2023

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

ИСПОЛЬЗОВАНИЕ ФУНКЦИОНАЛЬНЫХ ВОЗМОЖНОСТЕЙ СИСТЕМЫ MOODLE ПРИ ОЦЕНКЕ НАВЫКОВ РЕШЕНИЯ РАСЧЕТНЫХ ЗАДАЧ ПО ДИСЦИПЛИНЕ «ФИЗИЧЕСКАЯ И КОЛЛОИДНАЯ ХИМИЯ» А. Е. Бедарик, З. С. Кунцевич · 2024

ИЗУЧЕНИЕ ТЕРМОДИНАМИЧЕСКИХ ОСОБЕННОСТЕЙ ИМИДАЗОЛИНОВОГО ИНГИБИТОРА АДСОРБЦИОННОГО ПРИНЦИПА ДЕЙСТВИЯ В СЕРОВОДОРОДСОДЕРЖАЩИХ СРЕДАХ Карачевский Даниил Юрьевич, Мустафин Ахат Газизьянович · 2024

Вильгельм Оствальд. Творец физической химии А. М. Асхабов · 2025