计算化学期刊论文 · 46 条

数据快照日期 2026-10-27。只列标题、来源与短摘要，阅读全文请访问原站。也可以回到统一搜索按关键词筛选，或用 AI 助手带出处地提问。

Journal of Chemical Theory and Computation 10

Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-Based Molecular Dynamics Simulators最新期刊论文 · Crossref · 2026-10-27
Abstract Machine-learning-based simulators offer the potential to model the dynamics of complex systems more efficiently than classical approaches while retaining differentiabilit…
Automated Framework for Molecular Multipole Calculations: Benchmarking DFT Methods and Dataset Generation for Azole-Based Materials最新期刊论文 · Crossref · 2026-10-27
Abstract Molecular electric dipole and quadrupole moments are fundamental descriptors of charge distribution and intermolecular electrostatics, with applications spanning spectros…
Periodic Electron Density Overlap Descriptors for Crystal Band Gap Prediction最新期刊论文 · Crossref · 2026-10-27
Abstract A valence electron density encodes spatial electronic structure that complements an atomic position representation. We examine whether a periodic adaptation of the smooth…
Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations最新期刊论文 · Crossref · 2026-10-27
Abstract Many crucial biomolecular processes, such as ligand dissociation and conformational switching, occur via multiple competing transition pathways. While standard rare-event…
Chemical Similarity Enables a Unified Free-Energy Framework for f -Block Solvation Thermodynamics最新期刊论文 · Crossref · 2026-10-27
Abstract f-Block elements underpin many essential technologies, yet their efficient mutual separation remains a foundational challenge in chemistry. The lanthanide series provide …
FIREX: Fast-Ion Replica EXchange Enables Rapid Sampling of Mg2+ Pairing with Nucleic Acids最新期刊论文 · Crossref · 2026-10-27
Abstract We introduce Fast-Ion Replica EXchange (FIREX), a Hamiltonian Replica Exchange-based sampling strategy specifically designed to enhance the sampling of metastable divalen…
P3MaZe: a Mass-Zero Constrained-Dynamics Formulation of Particle–Mesh Electrostatics最新期刊论文 · Crossref · 2026-10-26
Abstract We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle–Particle Particle–Mesh (P…
Cavity Quantum Electrodynamic Nuclear–Electronic Orbital Complete Active Space Configuration Interaction最新期刊论文 · Crossref · 2026-10-24
Abstract Polaritons offer the possibility of modifying chemical properties through the strong coupling of molecules to photons confined in optical cavities. From a first-principle…
Δ-HGPR: A Hierarchical Gaussian Process Framework for Active-Learning Δ-Potentials最新期刊论文 · Crossref · 2026-10-24
Abstract Δ-learning, which uses machine learning to represent only the difference between a high-accuracy reference and a lower-accuracy base calculator, is a promising route to h…
Electron Spin Decoherence due to Hindered Rotation in Donor-Bridge-Acceptor Linked Molecules最新期刊论文 · Crossref · 2026-10-24
Abstract Extraordinarily broad line widths for the magnetic field effects (MFEs) on radical pair recombination in rigid oligoaromatic donor-bridge-acceptor molecules have been suc…

The Journal of Chemical Physics 12

Intracavity photon statistics from correlated molecular electronic structure最新期刊论文 · Crossref · 2026-10-27
Quantum optics characterizes light through photon correlations, motivating their connection to correlated ab initio molecular electronic structure. In this study, intracavity phot…
Superconductivity of abnormal magic-stoichiometric Na3Cl and Li3Cl salt crystals at normal pressure最新期刊论文 · Crossref · 2026-10-27
The identification of new materials with superconducting properties is the pursuit in the realm of superconductivity research. Here, we excitingly show that the simplest salt used…
Calculation of salt solubility in aqueous electrolyte solutions based on a thermodynamic ion-aggregation model最新期刊论文 · Crossref · 2026-10-27
Based on a thermodynamic self-association model in salt solutions, new attempts have been made to predict salt solubility in NaCl solutions and other electrolyte solutions by inco…
Quantum fluctuation-driven transport crossover between two liquid states in distinguishable helium-4最新期刊论文 · Crossref · 2026-10-27
We show the emergence of a quantum fluctuation-driven transport crossover between two liquid states in distinguishable helium-4 obeying Boltzmann statistics, in the absence of ato…
Extracting inertial features from stochastic barrier re-crossing trajectories: Effects of temporal resolution limits最新期刊论文 · Crossref · 2026-10-27
The folding of biomolecules is typically described as a stochastic search for structure over the conformational energy landscape. While diffusive dynamics have been very successfu…
Force-dependent change of structural behavior upon pulling a grafted flexible polymer最新期刊论文 · Crossref · 2026-10-27
Manipulating polymer chains by means of experimental instruments such as optical tweezers has helped us understand better the effects of molecular forces in macromolecular structu…
2D pores offer an optimal balance of charge storage and charging kinetics最新期刊论文 · Crossref · 2026-10-27
Electrolyte-filled conducting nanopores are central to applications ranging from energy storage to neuromorphic computing, yet the influence of pore geometry and structure on ion …
Correcting basis-set errors due to the absence of the electron–electron cusp using an adiabatic connection最新期刊论文 · Crossref · 2026-10-27
This article proposes an analytical method to address the slow convergence of electronic structure calculations caused by the inability of finite one-particle basis sets to descri…
Exceptional thermal stability of carbonic acid-rich very high-density amorphous ice最新期刊论文 · Crossref · 2026-10-27
Similar to water ice, clathrate hydrates also undergo amorphization under increasing pressure at low temperature. This phenomenon was also recently reported for carbon dioxide (CO…
The interplay of microstrain, macrostrain, and ligand effects in the electronic structure evolution of nonequilibrium Fe–Ni nanoalloys最新期刊论文 · Crossref · 2026-10-27
We investigate the structural and electronic evolution of nonequilibrium FexNi1−x (0 &lt; x &lt; 1) solid solutions synthesized via high-energy ball milling. X-ray diffrac…
Microscopic relation between fictive temperature and fragility from configurational enthalpy fluctuations最新期刊论文 · Crossref · 2026-10-26
The fragility parameter m and the fictive temperature Tf(t) are central quantities in the description of glass formation and structural arrest. Calorimetric studies have long esta…
Analytical nuclear gradients for the CC2 method using pair-natural orbitals based on localized virtual molecular orbitals for ground states最新期刊论文 · Crossref · 2026-10-26
Analytical nuclear energy gradients are indispensable for geometry optimizations and potential-energy-surface explorations, yet their development for pair-natural-orbital (PNO)-ba…

The Journal of Physical Chemistry Letters 12

Retarding Energy Transfer Kinetics to Suppress Auger Recombination for Low-Threshold Amplified Spontaneous Emission in Perovskite Heterostructures最新期刊论文 · Crossref · 2026-10-27
Abstract Quasi-2D perovskites offer efficient energy funneling for lasing applications, yet ultrafast carrier injection into the gain centers triggers severe Auger recombination, …
Primary-Particle Engineering Enables Durable O2/O3 Dual-Phase Li-Rich Cathodes最新期刊论文 · Crossref · 2026-10-27
Abstract O2/O3 dual-phase Li-rich layered oxides are promising high-energy cathodes, but the microstructural factors governing their electrochemical durability remain unclear. Her…
Critical View on Dielectric Constant Changes in Solid and Liquid Nonanol最新期刊论文 · Crossref · 2026-10-27
Abstract The report presents evidence for the long-range premelting effect, with a well-defined critical-like scaling pattern, in the dielectric constant (ε) of solid nonanol, ext…
Super-Reaction Enhancement of Polariton-Mediated Electron Transfer最新期刊论文 · Crossref · 2026-10-27
Abstract We investigate the enhancement of polariton-mediated electron transfer (PMET) using a general super-reaction mechanism where multiple donor sites locally couple to indivi…
Ionic Liquid Vesicle-Confined Curcumin: Tunable Excited-State Dynamics and Interaction with Glutathione-Capped Nanoclusters最新期刊论文 · Crossref · 2026-10-27
Abstract Encapsulation within vesicular aggregates offers a promising strategy to overcome curcumin’s limited bioavailability while providing a tunable microenvironment to modulat…
Semimetallic PtSe2 Phototransistors with Back-to-Back Ohmic Contacts for Low-Power Neuromorphic Vision and Polarization-Selective Detection最新期刊论文 · Crossref · 2026-10-26
Abstract The rapid advancement of artificial intelligence has created an urgent demand for energy-efficient neuromorphic vision, positioning phototransistors as a promising platfo…
Electrochemical Proton-Coupled Electron Transfer Free Energy Surfaces from Ab Initio Molecular Dynamics最新期刊论文 · Crossref · 2026-10-26
Abstract Proton-coupled electron transfer (PCET) is an elementary step in many electrocatalytic reactions, yet molecular-level descriptions of solvent reorganization energetics in…
Simple Descriptors for Predicting Fischer–Tropsch Selectivity and Activity Trends最新期刊论文 · Crossref · 2026-10-26
Abstract In this work, we present a simple microkinetic model for predicting product selectivity (C1 vs C2+) trends in the Fischer–Tropsch reaction. The model is based on only thr…
A Water Bridge Rewires CO2 Binding to Maleic Anhydride最新期刊论文 · Crossref · 2026-10-26
Abstract The earliest stages of atmospheric particle formation involve the cooperative assembly of oxygenated organic molecules with abundant atmospheric species, yet how intermol…
Chiral Heteroatom Cluster Unlocks High-Order Multiphoton Fluorescence in Single-Benzene Luminogens最新期刊论文 · Crossref · 2026-10-24
Abstract Multiphoton fluorophores are typically based on extended π-conjugated architectures, resulting in structural complexity and limited tunability. Here, we report a chiralit…
Molecular/Ionic Coupling Enables a Cycling-Evolved Gradient Interphase for Durable Zinc Metal Anodes最新期刊论文 · Crossref · 2026-10-23
Abstract Aqueous zinc batteries hold promise for energy storage, but viability is limited by the trade-off between interfacial thermodynamic stability and Zn2+ deposition kinetics…
Localized Plasmon-Induced Bond Dissociation in a Two-Dimensional Metal–Organic Framework最新期刊论文 · Crossref · 2026-10-23
Abstract Surface-supported two-dimensional metal–organic frameworks (2D-MOFs) are promising molecule-based platforms with tunable electronic, optical, magnetic, and quantum functi…

Physical Chemistry Chemical Physics 12

Theoretical insights into the activation of carboplatin and its interaction with DNA bases on magnesia: synergistic drug delivery and magnesium supplementation最新期刊论文 · Crossref · 2026-01-01
Ab initio and molecular dynamics calculations to elucidate the activation mechanism of carboplatin.
Surface termination-dependent Sc 2 C MXenes: a first-principles study on photocatalytic water splitting最新期刊论文 · Crossref · 2026-01-01
The electronic properties, effective masses, and photocatalytic performances for water splitting of Sc 2 CT 2 and Janus Sc 2 CXT (X, T = F, O, H, and OH) MXenes were systematicall…
Solvent-dependent Mn doping: profound effects on microstructure and enhanced photothermal/photodynamic performance in W 18 O 49 diversified system最新期刊论文 · Crossref · 2026-01-01
Solvent-mediated Mn doping tailors microstructure and boosts photothermal/photodynamic performance in the x Mn-W 18 O 49 system.
Competitive adsorption and threading behavior in cyclic-linear polymer blend films supported on an attractive substrate最新期刊论文 · Crossref · 2026-01-01
Cyclic chains in cyclic-linear polymer blend films preferentially adsorb onto substrates, adopting flattened, rubber band-like conformations at higher stiffness.
Effects of an external electric field on the electronic properties of MSi 2 P x As y monolayers and homojunctions: a first-principles study最新期刊论文 · Crossref · 2026-01-01
Electric field controls bandgap transitions and metallization in Janus MSi 2 P x As y monolayers and homojunctions, with potential for reconfigurable optoelectronics.
Unexpected dynamics of peptoid-conjugated dyad systems: ultrafast photoinduced electron transfer in off-facial arrangement最新期刊论文 · Crossref · 2026-01-01
Ultrafast spectroscopy reveals unexpected electron transfer dynamics in peptoid dyads: a distant off-facial system exhibits faster initial rates than a close co-facial system.
Photoswitching behaviour of quinoline-substituted bicyclooctadienes and the role of protonation最新期刊论文 · Crossref · 2026-01-01
Quinoline-substituted bicyclooctadienes for MOST application show protonation-tuned properties, inducing red-shifted absorptions and isomer-dependent photochemical responses inclu…
Orbital-relaxed bath theory for charge-transfer processes in transition-metal complexes最新期刊论文 · Crossref · 2026-01-01
Orbital-relaxed bath theory (ORBT) provides a practical theoretical framework for describing charge-transfer processes in transition-metal complexes.
Triplet-pair character of the 2 1 A g dark state of polyenes最新期刊论文 · Crossref · 2026-01-01
We investigate the triplet-pair population of the 2 1 A g state in polyenes and show that realistic parameters predict ca. 75% triplet-pair population.
Deep eutectic solvent-assisted hydrothermal synthesis of chitosan-based nanohybrid films functionalized with silver-decorated tungsten oxide最新期刊论文 · Crossref · 2026-01-01
Ag-decorated WO 3 –chitosan nanohybrid films were synthesized via a deep eutectic solvent-assisted route, revealing time-dependent structural evolution and enhanced optoelectronic…
Excited-state dynamics and photochromism of extended tetraphenylethylene derivatives and their control by amino conjugation effect最新期刊论文 · Crossref · 2026-01-01
Extended tetraphenylene featuring electro-donating substituents display improved photochromism and longer lived emission, yet with a significant drop of their E / Z photoisomeriza…
Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics最新期刊论文 · Crossref · 2026-01-01
Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics suggest ion adsorption strength and extent can be modulated throug…

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