Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals

Flaviano Della Pia, Benjamin X. Shi, Venkat Kapil, Andrea Zen, Dario Alfè and Angelos Michaelides

Chem. Sci., 2025, 16, 11419
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The “chemical tug-of-war” in carborane clusters: distinct tuning on different sides of the cluster

Dániel Buzsáki, Dalma Gál, Balázs Szathmári, Tamás Holczbauer, Antal Udvardy, Júlia Kertész Szilágyiné, Denis Kargin, Clemens Bruhn, Rudolf Pietschnig and Zsolt Kelemen

Inorg. Chem. Front., 2025, 12, 1822
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The simpler the better? Enthalpies of formation and entropies of short-chain chlorinated paraffins by ab initio, DFT, group additivity and semiempirical approximations

Artem V. Chaikin, Timofey P. Rozov, Alexander S. Ryzhako, Andrey D. Moshchenkov, Arseniy A. Otlyotov and Yury Minenkov

Journal of Molecular Graphics and Modelling, 2025, 140, 109106
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Double-Hybrid Density Functional Theory within the Cluster-in-Molecule Local Correlation Framework for Large Molecular Systems

Zhigang Ni, Lin Shen and Shuhua Li

J. Chem. Theory Comput., 2026, 22, 5046
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“Slim” Benchmark Sets for Faster Method Development

Tim Gould and Stefan Vuckovic

J. Chem. Theory Comput., 2025, 21, 6517
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Møller–Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

Etienne Palos, Heng Zhao, Kimberly J. Daas, Eduardo Fabiano, Francesco Paesani and Stefan Vuckovic

J. Phys. Chem. Lett., 2025, 16, 7898
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Extrapolating Local Coupled Cluster Calculations toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

Yosef Knattrup and Jonas Elm

ACS Omega, 2025, 10, 46794
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Advancing standard MP2 and RI-MP2 limits on moderate workstations: efficient algorithms for larger molecular systems

Lin Shen and Zhigang Ni

Theor Chem Acc, 2026, 145
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Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case

Ilona A. Isupova and Denis A. Rychkov

Molecules, 2026, 31, 1288
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A Comparison of the Electronic Properties of Selected Antioxidants Vitamin C, Uric Acid, NAC and Melatonin with Guanosine Derivatives: A Theoretical Study

Boleslaw T. Karwowski

Molecules, 2024, 29, 5944
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Development of Local Natural Orbital Arbitrary Order Coupled Cluster Methods and Assessment through Connected Quadruples

Vladimir Fishman, Balázs D. Lőrincz, Emmanouil Semidalas, Aditya Barman, Jan M. L. Martin, Péter R. Nagy and Mihály Kállay

J. Phys. Chem. A, 2026, 130, 3233
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A Linear-Scaling Integral-Direct Explicitly Correlated Second-Order Møller–Plesset Approach

Mihály Kállay, Péter R. Nagy, Bence Ladóczki and Dávid Mester

J. Chem. Theory Comput., 2026, 22, 2946
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Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources

Gergely Laczkó, Imre Pápai and Péter R. Nagy

J. Chem. Theory Comput., 2025, 21, 9483
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From the Modeling of Experiments to the Ab Initio Prediction of Rate Constants: Statistical Rate Theory for a Quantitative Understanding of Gas‐Phase Ion Chemistry

Thomas Auth and Konrad Koszinowski

ChemPhysChem, 2026, 27
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Infrared Spectroscopy of Amide Modes in Peptides: Experimental FTIR and QM/MM Protocol Insights

Valdecir F. Ximenes, Carmen R. de Souza, Aguinaldo R. de Souza and Nelson H. Morgon

ChemPhysChem, 2026, 27
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ASH: A Multi‐Scale, Multi‐Theory Modeling Program

Ragnar Bjornsson

J Comput Chem, 2026, 47
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Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale

Ka Un Lao

The Journal of Chemical Physics, 2024, 161
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Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals

Feng Long Gu, Daoling Peng, Liang Peng and Weitao Yang

J. Chem. Theory Comput., 2025, 21, 12001
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Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

Tamara Papp, Péter R. Nagy and Tamás Kégl

Chemical Physics Letters, 2025, 861, 141833
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Planted Solutions in Quantum Chemistry: Generating Non-Trivial Hamiltonians with Known Ground States

Linjun Wang, Joshua T. Cantin, Smik Patel, Ignacio Loaiza, Rick Huang and Artur F. Izmaylov

J. Chem. Theory Comput., 2025, 21, 11495
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Multi-Level Coupled-Cluster Description of Crystal Lattice Energies

Krystyna Syty, Grzegorz Czekało, Khanh Ngoc Pham and Marcin Modrzejewski

J. Chem. Theory Comput., 2025, 21, 5533
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Quantum chemistry and large systems – a personal perspective

Frank Neese

Pure and Applied Chemistry, 2025, 97, 1547
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Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro

Andreas Hansen, Peter J. Knowles and Hans-Joachim Werner

J. Phys. Chem. A, 2025, 129, 4812
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Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods

Golokesh Santra

Int J of Quantum Chemistry, 2025, 125
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Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark

Emmanouil Semidalas, A. Daniel Boese and Jan M.L. Martin

Chemical Physics Letters, 2025, 863, 141874
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Structure-Dependent Reactivity and Transformation Products of Polyfluoroalkyl Substances by Hydroxyl Radicals

Wenyu Shan, Runyun Wang, Xinrui Li, Kemeng Wang, Zilin Yang, Yinjuan Chen and Yanyan Zhang

Environ. Sci. Technol., 2025, 59, 26682
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An excitation matched local correlation approach to excited state specific perturbation theory

Rachel Clune and Eric Neuscamman

The Journal of Chemical Physics, 2025, 163
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Accurate density functional theory for noncovalent interactions in charged systems

Heng Zhao, Balázs D. Lőrincz, Tobias Henkes, Dénes Berta, Péter R. Nagy, Alexandre Tkatchenko and Stefan Vuckovic

Sci. Adv., 2026, 12
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Intercepting 1,2‐Diamantene: A Doubly Bridgehead Anti‐Bredt Alkene

Andrey A. Fokin, Pavel A. Gunchenko and Peter R. Schreiner

ChemistryEurope, 2026, 4
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Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Mirela Puleva, Leonardo Medrano Sandonas, Balázs D. Lőrincz, Jorge Charry, David M. Rogers, Péter R. Nagy and Alexandre Tkatchenko

Nat Commun, 2025, 16
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Another Angle on Benchmarking Noncovalent Interactions

Vladimir Fishman, Michał Lesiuk, Jan M. L. Martin and A. Daniel Boese

J. Chem. Theory Comput., 2025, 21, 2311
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Accurate and Cost‐Efficient DLPNO‐CCSD(T)‐Based Feller‐Peterson‐Dixon Protocols Calibrated on Association Reactions of Li+ Ion With Mixed Organic Carbonates

Arseniy A. Otlyotov, Andrey D. Moshchenkov, Alexander S. Ryzhako, Luigi Cavallo and Yury Minenkov

J Comput Chem, 2025, 46
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Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding

József Csóka, Dénes Berta and Péter R. Nagy

J. Chem. Theory Comput., 2025, 21, 9573
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Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications

Kobchikova P. P., Bakirov B. A., Ryltsev R. E., Xiao He and Khodov I. A.

Biophys Rev, 2025, 17, 1241
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Unraveling the heterogeneous reaction of 4-nitrocatechol with ozone in the atmosphere:A combined DFT, molecular dynamics, and environmental risk assessment

Chenlei Wang, Nan Zhao, Zuju Ma, Maoxia He, Chuanxin Hou and Jianfei Sun

Atmospheric Research, 2026, 331, 108632
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Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications

Balázs D. Lőrincz and Péter R. Nagy

J. Phys. Chem. A, 2024, 128, 10282
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Scrutinizing oxygen isotope effects in liquid water with coupled cluster accuracy

Nore Stolte, Harald Forbert and Dominik Marx

The Journal of Chemical Physics, 2025, 163
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Accelerating CCSD(T) on Graphical Processing Units (GPUs)

O. Jonathan Fajen, Joseph E. Kelly, Edward G. Hohenstein and Todd J. Martinez

J. Phys. Chem. A, 2026, 130, 2225
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Expectation Value-pCCD-Based Methods for Single-Electron Properties

Rahul Chakraborty, Somayeh Ahmadkhani, Julian Świerczyński, Katharina Boguslawski and Paweł Tecmer

J. Phys. Chem. A, 2025, 129, 6713
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Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Dustin R. Broderick, Paige E. Bowling, Chance Brandt, Sigrún Childress, Joshua Shockey, Jonah Higley, Haden Dickerson, Syed Sharique Ahmed and John M. Herbert

WIREs Comput Mol Sci, 2025, 15
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Seniority-zero wavefunction parameterizations

Daniel F. Calero-Osorio and Paul W. Ayers

Theor Chem Acc, 2025, 144
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Accuracy and Limitations of the Pair‐Selected Multilevel Approach for DLPNO Coupled Cluster: Extensive Benchmark for Closed‐Shell Organic Reactions

Nalini Gurav, Nadim Ramez, Lukas Lampe and Johannes Neugebauer

ChemPhysChem, 2026, 27
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Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost

Dénes Berta, József Csóka, Gyula Samu and Péter R. Nagy

J. Chem. Theory Comput., 2026, 22, 3415
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Large-Scale Efficient Molecule Geometry Optimization with Hybrid Quantum–Classical Computing

Yajie Hao, Qiming Ding, Xiaoting Wang and Xiao Yuan

J. Chem. Theory Comput., 2026, 22, 859
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Overview of Developments in the MRCC Program System

Dávid Mester, Péter R. Nagy, József Csóka, László Gyevi-Nagy, P. Bernát Szabó, Réka A. Horváth, Klára Petrov, Bence Hégely, Bence Ladóczki, Gyula Samu, Balázs D. Lőrincz and Mihály Kállay

J. Phys. Chem. A, 2025, 129, 2086
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Knowles Partitioning from a Stationary Condition: Single- and Multireference Case

Ágnes Szabados, András Gombás and Péter R. Surján

J. Chem. Theory Comput., 2025, 21, 10842
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Formation and Reversible Cleavage of an Unusual Trisulfide-Bridged Binuclear Pyridine Diimine Iridium Complex

Max Völker, Thomas Marx and Peter Burger

Inorganics, 2025, 14, 11
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Cost-effective methods for accurate calculation of ion-solvent binding energies

Minzhi Wang, Bun Chan and Junming Ho

Chemical Physics Letters, 2025, 870, 142065
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Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design

Ciro A. Guido, Francesco Zinna and Gennaro Pescitelli

Chem. Rev., 2025, 125, 10492
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Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections

Dávid Mester, Péter R. Nagy and Mihály Kállay

J. Chem. Theory Comput., 2024, 20, 7453
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Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation

Bence Ladóczki, László Gyevi-Nagy, Péter R. Nagy and Mihály Kállay

J. Chem. Theory Comput., 2025, 21, 2432
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