Journal of Chemical Theory and Computation最新文献

{"title":"Electronically\u0000Nonadiabatic Dynamics of O2 + O Collisions on Sixteen New\u0000Machine-Learned 3\u0000 A\u0000 ″ Global Potential\u0000Energy Surfaces","authors":"Qinghui Meng,Yinan Shu,Zoltan Varga,Donald G. Truhlar","doi":"10.1021/acs.jctc.6c01449","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01449","url":null,"abstract":"Abstract High-energy O2 + O collisions on the 3A″ potential surface manifold of O3 provide a challenge for multistate nonadiabatic dynamics because covalent valence states and ionic configurations become strongly mixed in dynamically accessible regions. We developed a global machine-learned compatible potential-energy matrix (CPEM) for a 16-state nonadiabatic description of O2(X) + O(3P) dynamics with 3A″ symmetry, trained on XMS-CASPT2 data and augmented with physically motivated treatments of O2+ + O– ionic character where they are important. The adiabatic surfaces obtained by diagonalization have the analytic gradients and the correct conical-intersection topology, and they achieve good accuracy in both triatomic and O2 + O asymptotic limits. This establishes a general strategy for learning dense manifolds of coupled potential-energy surfaces with mixed covalent–ionic character. Using these surfaces with the asymptotically extended curvature-driven coherent switching with decay of mixing (AE-κCSDM) dynamics method, we computed electronically inelastic and reactive cross sections over a wide range of translational energies and O2 rovibrational states. The simulations reveal exchange reactivity, modest electronically nonadiabatic branching, and systematic trends in electronic-state-resolved excitation as functions of vibrational quantum number, rotational excitation, and dynamical energy.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"25 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149092348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Exchange–Correlation\u0000Functional\u0000on Machine-Learned Interatomic Potentials’ Accuracy: A Systematic\u0000Study of Borosilicate Glasses","authors":"Fengming Shi,Luca Brugnoli,François-Xavier Coudert","doi":"10.1021/acs.jctc.6c01609","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01609","url":null,"abstract":"Abstract Machine-learned interatomic potentials (MLIPs) have emerged as a strategy to accelerate molecular simulations, offering the promise of quantum chemical accuracy at a cost close to that of classical force fields. They are commonly trained on reference data obtained at the DFT level, which is itself a sufficiently affordable method to generate thousands of configurations and associated energies and atomic forces. However, this approach suffers from a major underlying challenge, which is rarely addressed: the choice of exchange–correlation functional. Although it is understood to have a crucial impact on the accuracy of the description of interactions and therefore on the results of the molecular simulations, it has not been systematically evaluated in the past. To go beyond simple benchmarks on selected configurations, we set out to understand the influence of exchange–correlation (XC) functionals on the training of MLIPs and, more importantly, on the physical properties of the resulting condensed matter systems. As a complex chemical system to test this, we selected borosilicate glasses of a wide variety of compositions. We produced reference data sets of borosilicate glasses with ten different chemical compositions, with six different XC functionals at the GGA, meta-GGA, and hybrid levels. We then trained MLIPs for all of them, produced glasses by melt-quenching, and compared their physical and structural properties with available experimental data. We show that there are significant differences between the different functionals. While the influence on bulk properties such as glass densities is minor, fine structural properties are more sensitive to the choice of functional, in particular when it comes to the coordination of boron atoms. Our results show how MLIPs can help us better understand the strengths and weaknesses of DFT functionals, where investigation through direct ab initio molecular dynamics was too expensive in the past. This also highlights that MLIPs depend on the ground truth on which they are trained, a fact often overlooked in practice, and this influence may be drastic for specific physical properties.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"12 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-Principles\u0000Simulation of Ionizing Radiation\u0000Damage in Molecular Systems over Short Time Scales","authors":"Pison Naija,Aurelio Alvarez Ibarra,Roberto Flores-Moreno,Dominique Guillaumont,Aurélien de la Lande","doi":"10.1021/acs.jctc.6c01190","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01190","url":null,"abstract":"Abstract In this work, we present an ab initio molecular simulation method designed to investigate the ultrashort time scales of radiation chemistry induced by ionizing radiation, in particular fast ions and electric pulses. The approach accounts for energy deposition at the subfemtosecond scale, electron emission, and energy dissipation into nuclear vibrational modes, which may ultimately lead to the formation of the earliest radiation-induced damages. The method, implemented in deMon2k, is based on the coupling between Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) within the Auxiliary DFTformalism and Ehrenfest mean-field dynamics. Complex absorbing potentials are introduced to cope with emitted electrons. A hybrid QM/MM scheme further enables the simulation of radiation damage formation in complex and heterogeneous systems such as proteins or DNA. The method has been tested on a set of benchmark molecules and achieves controlled numerical accuracy down to the μeV scale for the total energy conservation. From a computational efficiency perspective, the implementation relies on the Auxiliary DFT formalism and fully benefits from modern CPU- and GPU-based computer architectures. As an illustrative application, we present simulations of a solvated tributyl phosphate molecule subjected to alpha radiation, a problem of direct relevance to the nuclear industry. The study analyzes the energy deposition mechanisms, the dissipation pathways, and the characterization of the earliest radiation-induced damages. In summary, the ionizing-radiation chemistry module of deMon2k presented here opens the way toward a deeper understanding of the ultrafast formation of radiation-induced chemical damages in fields as diverse as biology, the nuclear industry, aerospace science, and astrochemistry.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"83 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149092382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nuclear–Electronic\u0000Orbital Coupled Cluster\u0000Theory with the Nuclear Hartree Product Representation for Multiple\u0000Quantum Nuclei and Application to Geometric Isotope Effects","authors":"Rowan J. Goudy,Sharon Hammes-Schiffer","doi":"10.1021/acs.jctc.6c01568","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01568","url":null,"abstract":"Abstract Nuclear–electronic orbital (NEO) methods treat specified nuclei, typically protons, quantum mechanically on the same level as electrons within quantum chemical calculations. This approach allows the computationally efficient inclusion of nuclear quantum effects such as nuclear delocalization, anharmonic zero-point energy, and tunneling into energy calculations, geometry optimizations, and dynamics. NEO coupled cluster (NEO-CC) methods recover correlation to an extent that enables prediction of accurate ground-state properties for moderately sized systems. Herein, NEO-CCSD(T), which includes all relevant single and double electron and nucleus excitations, as well as perturbative triple excitations, is formulated with the nuclear Hartree product representation for an arbitrary number of quantum nuclei. Compared to the nuclear Slater determinant representation, iterative convergence of the t-amplitude equations, as well as the preceding NEO Hartree–Fock procedure, is significantly faster for multiple quantum protons. Moreover, perturbative corrections in methods such as NEO second-order Møller–Plesset perturbation theory and NEO-CCSD(T) are more accurate using the nuclear Hartree product representation, most likely due to more physically reasonable virtual orbitals. Electronic frozen natural orbital truncation is implemented to extend the accessible system size while maintaining accuracy. These combined methods are used to calculate interaction energies of systems with multiple hydrogen bonds, as well as energies of water clusters with up to 24 quantum protons. In addition, NEO-CCSD(T) with the nuclear Hartree product representation is used to predict hydrogen/deuterium geometric isotope effects, incorporating the necessary anharmonic zero-point energy, for FHF–, a water dimer, and HF clusters of up to five molecules. These examples show that NEO-CCSD(T) with the nuclear Hartree product representation is an efficient and accurate method for incorporating nuclear quantum effects into ground-state calculations.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"32 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Thermodynamically\u0000Consistent Approach to Molecular\u0000Simulations of Adsorption-Induced Deformation and Structural Transitions\u0000in MOFs","authors":"Nicholas J. Corrente,Kaelyn Chang,Muhtasim Noor,Alexander V. Neimark","doi":"10.1021/acs.jctc.6c01243","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01243","url":null,"abstract":"Abstract Flexible metal–organic frameworks (MOFs) exhibit coupled adsorption-deformation behavior that cannot be captured in molecular detail by conventional rigid-framework simulations. We present an iterative hybrid GCMC/MD methodology that explicitly couples grand canonical Monte Carlo sampling of adsorbate configurations with isothermal–isobaric molecular dynamics relaxation of the framework structure, using a Metropolis acceptance criterion in the osmotic ensemble to ensure thermodynamic consistency. Applied to argon adsorption on ZIF-8 at 87.3 K, the method quantitatively reproduces the experimental stepped isotherm characteristic of the gate-opening transition between low pressure (LP) and high pressure (HP) conformations and predicts nonmonotonic strain isotherm with initial contraction (∼0.5%) at low loadings followed by expansion (∼0.7%) during gate-opening. In addition, the elastic modulus variation upon loading is calculated from the volume fluctuations. The simulations reveal and quantify the molecular mechanism of gate-opening through cooperative linker reorientation from a unimodal swing angle distribution centered at 0° to a bimodal distribution peaked at ± 23°. The proposed approach is computationally efficient, yielding converged strain and compressibility isotherms within an accessible number of iterations, and provides a general framework for predicting adsorption-induced structural transitions in flexible porous materials without a priori knowledge of end point structures.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"4 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing the Efficiency\u0000and Flexibility of AutoMeKin:\u0000Integrating ORCA and Machine-Learning Potentials","authors":"Omar Rodríguez-López,Emilio Martínez-Núñez,Berta Fernández,Saulo A. Vázquez","doi":"10.1021/acs.jctc.6c01565","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01565","url":null,"abstract":"Abstract Automated reaction discovery is often limited by the cost of high-level refinement of large reaction networks. Here, we extend AutoMeKin, an automated reaction-discovery program, by presenting a complete integration of ORCA 6 into its high-level refinement workflow, providing access to a broad range of electronic-structure methods through a package freely available to academic users. We also integrate the UMA and MACE-OMOL-0 machine-learning interatomic potentials and Δ-ML energy corrections, enabling automated refinement of reaction networks using conventional electronic-structure methods, foundation ML potentials, or ML-corrected quantum-mechanical approaches within a unified framework. The workflow is assessed for five systems, monoethanolamine, three cyclobutadiene-derived radicals, and N-[bis(2H-triazol-4-yl)methylidene]hydroxylamine, spanning both in-distribution and challenging out-of-distribution chemistry. Comparisons with reference data show that UMA and MACE-OMOL-0 generally recover the relevant reaction mechanisms and provide energy profiles of comparable quality to DFT at substantially reduced cost. RRKM analyses further reveal that vibrational frequencies can significantly affect product population fractions, especially for loose transition states. These results show that the new implementation increases the accessibility and flexibility of AutoMeKin and further support the view that foundation ML potentials can serve as practical surrogates for DFT in automated reaction-network discovery.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"24 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual Machine-Learning\u0000Prediction of Excited-State\u0000Energetics from Ground-State Descriptors and Its Implication on Intramolecular\u0000Singlet Fission in Dimeric Chromophores","authors":"Hongyang Wang,Wenjing Fan,Xiaoqing Zhang,Xiufang Song,Xinyu Song,Jifan Gao,Shibo Cheng,Yuxiang Bu","doi":"10.1021/acs.jctc.6c01469","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01469","url":null,"abstract":"Abstract Accurately describing excited-state (ES) properties in large condensed-phase systems remains challenging due to structural flexibility and the limited scalability of quantum methods, both crucial for understanding photo-functional processes such as singlet fission (SF). Traditional approaches often struggle to link macroscopic observations with transient, configuration-specific ES dynamics and ensemble behavior in fluctuating environments. To bridge this gap, we introduce a dual machine learning (ML) framework: first, an ML potential trained on AIMD data enables efficient molecular dynamics sampling (MLMD); second, a novel physics-informed ML model (GD-ML) predicts vertical excitation energies with high accuracy using only ground-state descriptors (GDs) related to electronic properties. This framework is computationally far more efficient than performing large-scale TDDFT calculations directly, achieving approximately 56% acceleration. Applied to a tetracene dimer in solution, the framework reveals that toluene and DMF exhibit similar probabilistic distributions of the thermodynamic SF driving force (ΔESF). However, toluene favors conformations with localized molecular orbitals (MOs), opening a kinetic channel that enhances LE/CT state coupling and facilitates SF. In contrast, DMF stabilizes conformations with delocalized MOs, suppressing this channel. These insights offer a mechanistic explanation for the experimentally observed solvent dependence of SF efficiency. Key results underscore how symmetric homodimer heterogenization promotes SF by modulating MO delocalization and charge-transfer contributions to Coulomb/exchange energies, thereby influencing excitation character. Ensemble analysis further informs solvent selection for tailored photoexcitation performance. This work establishes a transformative paradigm for high-throughput exploration of photo-functional processes in complex molecular systems by correlating ES properties with ground-state electronic descriptors.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"147 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-Principles Modeling of Charge Transfer Excitons\u0000in Organic Solar Cells","authors":"Vishal Jindal,Michael J. Janik,Scott T. Milner","doi":"10.1021/acs.jctc.6c01456","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01456","url":null,"abstract":"Abstract Charge-transfer (CT) excitons formed at donor–acceptor interfaces play a central role in charge separation in organic solar cells. Their binding energy and spatial structure are highly sensitive to local molecular geometry, particularly in disordered morphologies. In this work, we present a multiscale computational framework to model CT excitons at the interface between poly(3-hexylthiophene) (P3HT) and the nonfullerene acceptor O-IDTBR, a representative polymer-nonfullerene blend. We extend a previously developed tight-binding model to include kinetic energy, Coulomb interaction and dielectric polarization, with all parameters derived from density functional theory (DFT). Using molecular dynamics simulations of an amorphous P3HT:IDTBR blend, we identify hundreds of donor–acceptor contact geometries and compute the CT exciton for each by minimizing the total energy with respect to electron and hole wavefunctions. We analyze the distribution of CT exciton energies, compare them with localized excitons on IDTBR, and estimate binding energies relative to free polarons in the bulk phases. By decomposing the CT energy into one-body kinetic and two-body (Coulomb + polarization) contributions, we show that the primary variation of CT energies is controlled by the underlying polaron energy landscape, while configuration-dependent Coulomb and polarization stabilization explains the residual scatter and distinguishes true CT states from quasi-separated polarons. Additionally, we place these results in the context of a full energy landscape from HOMO–LUMO gaps to excitons, CT states, and polarons, highlighting how interfacial structure tunes the balance between exciton formation and dissociation. This approach enables predictive evaluation with no adjustable parameters of CT excitons across realistic morphologies, and offers design principles for engineering interfaces that promote efficient charge separation in organic photovoltaics.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"22 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accessing Free-Energy Barriers from Unbiasing Dynamics:\u0000Delocalized Transition States in Heterogeneous Catalysis","authors":"Peipei Zhang,Chenxi Guo,P. Hu","doi":"10.1021/acs.jctc.6c01132","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01132","url":null,"abstract":"Abstract Accurate determination of free-energy barriers remains a central challenge in heterogeneous catalysis. Conventional approaches rely on static potential-energy surfaces or biased molecular dynamics, which often underestimate entropic contributions and distort the true transition-state character. Here we introduce Screened Standard Molecular Dynamics (SSMD), an unbiased computational strategy that initiates standard MD trajectories from quasi-transition states to enrich sampling in the delocalized transition region without artificial constraints or biasing potentials. Reaction free-energy barriers are subsequently extracted from these trajectories through confidence-interval force screening followed by mean-force integration. Benchmarking on CO oxidation and ethane dehydrogenation over Pt(111), we find that SSMD yields smooth, converged free-energy profiles at an order of magnitude lower computational cost than constrained methods. SSMD systematically predicts slightly lower barriers than biased approaches, with deviations increasing at elevated temperatures. We show that the transition state is more delocalized than previously thought, a feature SSMD uniquely captures but conventional schemes severely underestimate, accounting for the observed barrier differences. It is worth noting that SSMD requires the projection of forces onto an appropriate reaction coordinate, which necessitates data analysis and processing and may therefore introduce some degree of bias. The convergence and sensitivity tests presented demonstrate the numerical robustness of these choices for the systems studied.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"11 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unified Mesoscale Framework Bridging Equilibrium Thermodynamics\u0000and Transport Properties of Ionic Liquids and Their Mixtures","authors":"Young Jin Lee,Qin M. Qi","doi":"10.1021/acs.jctc.6c01130","DOIUrl":"https://doi.org/10.1021/acs.jctc.6c01130","url":null,"abstract":"Abstract Ionic liquids (ILs) have emerged as sustainable alternatives to molecular solvents because of their unique physicochemical properties. Although quantum chemical simulations provide fundamental insights into their intermolecular interactions, constructing coarse-grained models that preserve equilibrium thermodynamics while quantitatively reproducing the prescribed transport properties remains challenging. This simulation challenge comes primarily from the high viscosity and low diffusivity of ILs due to strong ion pairing, resulting in Schmidt numbers (Sc) that span multiple orders of magnitude. In this work, we present a unified mesoscale simulation framework that preserves thermodynamic consistency while quantitatively reproducing the transport properties of pure ILs and their mixtures. This framework integrates a bottom-up approach and an extended dissipative particle dynamics (DPD) formulation: equilibrium thermodynamics are derived from COSMO-RS analysis and fragment molecular orbital (FMO) calculations, while DPD resolves coarse-grained dissipative forces into parallel and perpendicular components. A key contribution of this study is a micromechanically grounded algorithm that systematically determines the dynamic parameters from constitutive correlations. Using pair correlation functions from bottom-up-parametrized equilibrium structures, two preliminary simulations establish the reference constitutive correlations, which are then used within the composition-dependent calibration procedure to match experimental transport properties across varying solvent compositions. We validate this framework using an imidazolium-based IL system, which demonstrates quantitative agreement with experimental transport properties and captures negative viscosity deviations from ideal mixing. Our framework bridges molecular chemistry and macroscopic rheology and will facilitate the screening, design, and implementation of IL-based processes for energy- and separation-related systems.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"66 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2026-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}