Key papers

• Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics (2025)
  L\'eon E. Cigrang et al.
  8.65
• Mechanistic Modeling of Lipid Nanoparticle (LNP) Precipitation via Population Balance Equations (PBEs) (2025)
  Sunkyu Shin et al.
  7.55
• Optimal Symbolic Construction of Matrix Product Operators and Tree Tensor Network Operators (2025)
  Hazar \c{C}ak{\i}r et al.
  6.96
• Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water (2025)
  Renjie Zhao et al.
  6.45
• Coupling particle-based reaction-diffusion simulations with reservoirs mediated by reaction-diffusion PDEs (2020)
  Margarita Kostr\'e et al.
  6.39
• The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project (2026)
  Qiming Sun et al.
  6.29
• Comparison of water models for structure prediction (2025)
  B\'alint Socz\'o and Ildik\'o Pethes
  6.28
• An evaluation of unconditional 3D molecular generation methods (2025)
  Martin Buttenschoen et al.
  6.01
• How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum (2025)
  Florian Pabst and Stefano Baroni
  6.01
• An Efficient scaled opposite-spin MP2 method for periodic systems (2025)
  Idan Haritan et al.
  5.59
• WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space (2025)
  Sudipta Mitra et al.
  5.48
• Density-Functional Tight Binding Meets Maxwell: Unraveling the Mysteries of (Strong) Light-Matter Coupling Efficiently (2025)
  Dominik Sidler et al.
  5.15
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer (2025)
  Flaviano Della Pia et al.
  5.13
• New routes for PN destruction and formation in the ISM via neutral-neutral gas-phase reactions and an extended database for reactions involving phosphorus (2025)
  Mateus X. Silva et al.
  4.82
• Freeze-and-release direct optimization method for variational calculations of excited electronic states (2025)
  Yorick L. A. Schmerwitz et al.
  4.71
• Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses (2026)
  Sutanay Choudhury et al.
  4.39
• Predicting Activities in Aqueous Electrolyte Solutions with Hybrid Machine Learning (2026)
  Zeno Romero et al.
  4.39
• One geometric barrier unifies melting, vitrification and jamming of hard spheres in all dimensions (2026)
  Sujin B Babu
  4.39
• Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory (2025)
  Adam E. A. Fouda et al.
  4.30
• Transferability and interpretability of vibrational normalizing-flow coordinates (2025)
  Emil Vogt and \'Alvaro Fern\'andez Corral and Yahya Saleh and Andrey Yachmenev
  4.25
• Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches (2025)
  Sylvia J. Bintrim and Kevin Carter-Fenk
  4.19
• Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications (2024)
  Eliane Briand et al.
  4.08
• Generative flow-based warm start of the variational quantum eigensolver (2025)
  Hang Zou and Martin Rahm and Anton Frisk Kockum and Simon Olsson
  3.86
• Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation (2025)
  Maxime Labat et al.
  3.81
• DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes (2025)
  Richard Einsele et al.
  3.75
• Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states (2025)
  Ayaki Sunaga and Tibor Gy\H{o}ri and G\'abor Czak\'o and Edit Matyus
  3.75
• Transcorrelated Methods for Multireference Problems (2025)
  J. Philip Haupt and Evelin M. C. Christlmaier and Pablo L\'opez R\'ios and Nikolay A. Bogdanov and Daniel Kats and Ali Alavi
  3.75
• Tensor network state methods and quantum information theory for strongly correlated molecular systems (2025)
  Mikl\'os Antal Werner et al.
  3.53
• Spontaneous optical emission of a randomly oriented chiral quantum source (2026)
  Mikael P. Backlund
  3.51
• Mechanistic Modeling of Lipid Nanoparticle Formation for the Delivery of Nucleic Acid Therapeutics (2024)
  Pavan K. Inguva et al.
  3.31
• TENSO: Software Package for Numerically Exact Open Quantum Dynamics Based on Efficient Tree Tensor Network Decomposition of the Hierarchical Equations of Motion (2026)
  Juan C. Rodriguez Betancourt and Michelle C. Anderson and Luchang Niu and Xinxian Chen and Ignacio Franco
  3.28
• Retrieval of missing small-angle scattering data in gas-phase diffraction experiments (2025)
  Yanwei Xiong et al.
  3.21
• Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation (2025)
  Delmar G. A. Cabral et al.
  3.15
• Trapped-Ion Quantum Simulation of Electron Transfer Models with Tunable Dissipation (2024)
  Visal So et al.
  3.14
• Efficient spectra from atomistic simulation: a generalized master equation study of the air-water interface (2025)
  Thomas Sayer
  3.10
• eT 2.0: An efficient open-source molecular electronic structure program (2025)
  Sarai Dery Folkestad et al.
  3.10
• Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations (2025)
  Mengke Zhang et al.
  3.10
• Parquet theory for molecular systems: Formalism and static kernel parquet approximation (2025)
  Antoine Marie and Pierre-Fran\c{c}ois Loos
  3.04
• A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency (2025)
  Jo\~ao V. M. Pimentel and Vladimir A. Mandelshtam
  3.04
• Moments-based quantum computation of the electric dipole moment of molecular systems (2025)
  Michael A. Jones et al.
  3.04
• Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory (2025)
  Runtong Pan et al.
  2.87
• Mutual Correlation (2025)
  Francesco A. Evangelista
  2.87
• Revisiting Sampling Strategies for Molecular Generation (2025)
  Yuyan Ni et al.
  2.87
• Auxiliary Field Quantum Monte Carlo for Electron-Photon Correlation (2025)
  Braden M. Weight and Yu Zhang
  2.82
• Kinetic rates calculation via non-equilibrium dynamics (2025)
  Bruno Stegani and Riccardo Capelli
  2.76
• Compactifying Electronic Wavefunctions I: Error-Mitigated Transcorrelated DMRG (2025)
  Bruna G. M. Ara\'ujo et al.
  2.71
• An electrical molecular motor driven by angular momentum transfer (2025)
  Julian Skolaut et al.
  2.71
• The Q-AMOEBA (CF) Polarizable Potential (2025)
  Nastasia Mauger et al.
  2.65
• Antisymmetry rules of response properties in certain chemical spaces (2025)
  Takafumi Shiraogawa et al.
  2.65
• Relevant, hidden, and frustrated information in high-dimensional analyses of complex dynamical systems with internal noise (2024)
  Chiara Lionello et al.
  2.60
• Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design (2024)
  Jan Weinreich et al.
  2.54
• Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo (2024)
  Ankit Mahajan et al.
  2.49
• Towards chemical accuracy for chemi- and physisorption with an efficient density functional (2024)
  Manish Kothakonda (1) et al.
  2.49
• Partial Orientation Retrieval of Proteins From Coulomb Explosions (2024)
  Tomas Andr\'e et al.
  2.49
• A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device (2024)
  Delmar G. A. Cabral and Pouya Khazaei and Brandon C. Allen and Pablo E. Videla and Max Sch\"afer and Rodrigo G. Corti\~nas and Alejandro Cros Carrillo de Albornoz and Jorge Ch\'avez-Carlos and Lea F. Santos and Eitan Geva and Victor S. Batista
  2.43
• Electron-Stimulated Desorption of D Atoms from Gibbsite (Al(OD)3) and D2O Ice: Energy and Temperature Dependence of Translational Energy Distributions (2026)
  William T. P. Denman et al.
  2.00
• Reconciling chemical models of X-ray Thomson Scattering with the Bethe $f$-sum rule (2026)
  Maximilian P. B\"ohme et al.
  2.00
• A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes (2026)
  Mingkang Liu et al.
  2.00
• Deterministic loading of molecular arrays by microwave-assisted collisions (2026)
  Etienne F. Walraven et al.
  2.00
• Unveiling the hidden reaction kinetic network of carbon dioxide in supercritical aqueous solutions (2024)
  Chu Li et al.
  1.99