physics.chem-ph 篇论文

化学物理这一交叉领域探索着分子层面的物理规律，架起了化学变化与物理原理之间的桥梁。在这里，科学家通过理论模型和实验手段，深入理解原子如何结合、能量如何转化以及物质在微观尺度下的独特行为。

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以下是该领域近期在 arXiv 上发布的最新论文精选。

Linear Analysis of Stochastic Verlet-Type Integrators for Langevin Equations

本文通过建立分析框架，对多种随机Verlet型积分器在模拟朗之万方程时的扩散、漂移及统计采样能力进行了定量评估，并指出GJ积分器在处理线性系统及复杂非线性系统时具有最优的性能。

Niels Grønbech-Jensen2026-02-12🔬 cond-mat

Finite elements and moving asymptotes accelerate quantum optimal control -- FEMMA

本文通过结合有限元法（FEM）与移动渐近线法（MMA），将量子控制问题转化为线性系统求解，从而实现了单自旋优化控制中轨迹与梯度的同步高效计算，并显著加速了梯度评估与收敛过程。

Mengjia He, Yongbo Deng, Burkhard Luy, Jan G. Korvink2026-02-12🔢 math

Anomalous Diffusion in Driven Electrolytes due to Hydrodynamic Fluctuations

本文利用自洽场论框架研究了驱动电解质中流体动力学涨落引起的示踪粒子随机动力学，发现其存在两种不同的反常扩散机制，并揭示了长程流体动力学相互作用如何在存在德拜屏蔽的情况下主导非平衡稳态下的动力学过程。

Ramin Golestanian2026-02-12🔬 cond-mat

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions

本文通过在 $N$ -中心（Nc）系综密度泛函理论框架下推导出一个精确的工作方程，解决了密度泛函理论在处理分数电子数时存在的核导数不连续性问题，从而为计算电子亲和力和电离 Fukui 函数提供了一种有效的新方法。

Lucien Dupuy, Emmanuel Fromager2026-02-12🔬 physics

FragmentFlow: Scalable Transition State Generation for Large Molecules

本文提出了一种名为 FragmentFlow 的“分而治之”策略，通过仅对决定反应机制的活性核心原子进行生成式建模并重新拼接取代基片段，解决了大规模分子过渡态生成中的分布偏移与数据匮乏问题，实现了高效率且可扩展的过渡态预测。

Ron Shprints, Peter Holderrieth, Juno Nam, Rafael Gómez-Bombarelli, Tommi Jaakkola2026-02-12🤖 cs.AI

Photoluminescent registration of fullerite C $_{60}$ derivatives during chemical interaction with H $_{2}$ and N $_{2}$ molecules

本文通过在20 K低温下利用量子计数模式的光谱发光登记法，首次研究并表征了C $_{60}$ 富勒烯在与H $_{2}$ 和N $_{2}$ 分子化学反应过程中形成的含氢富勒烯（C $_{60}$ H $_{X}$ ）及氮杂富勒烯二聚体（(C $_{59}$ N) $_{2}$ ）的新型物质的光致发光特性。

Victor Zoryansky, Peter Zinoviev, Yuri Semerenko2026-02-12🔬 cond-mat

physics.chem-ph

Linear Analysis of Stochastic Verlet-Type Integrators for Langevin Equations

Finite elements and moving asymptotes accelerate quantum optimal control -- FEMMA

Anomalous Diffusion in Driven Electrolytes due to Hydrodynamic Fluctuations

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions

FragmentFlow: Scalable Transition State Generation for Large Molecules

Photoluminescent registration of fullerite C $_{60}$ derivatives during chemical interaction with H $_{2}$ and N $_{2}$ molecules

NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers

Field-driven Ion Pairing Dynamics in Concentrated Electrolytes

Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations

Coarse-Grained Boltzmann Generators

physics.chem-ph

Linear Analysis of Stochastic Verlet-Type Integrators for Langevin Equations

Finite elements and moving asymptotes accelerate quantum optimal control -- FEMMA

Anomalous Diffusion in Driven Electrolytes due to Hydrodynamic Fluctuations

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions

FragmentFlow: Scalable Transition State Generation for Large Molecules

Photoluminescent registration of fullerite C60_{60}60​ derivatives during chemical interaction with H2_{2}2​ and N2_{2}2​ molecules

NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers

Field-driven Ion Pairing Dynamics in Concentrated Electrolytes

Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations

Coarse-Grained Boltzmann Generators

Photoluminescent registration of fullerite C $_{60}$ derivatives during chemical interaction with H $_{2}$ and N $_{2}$ molecules