Liquid-liquid phase separation in a minimal explicit-solvent lattice model mimicking protein solutions [0.03%]
最小明场晶格模型中的液-液相分离现象及其在蛋白质溶液中的模拟研究
Siddhartha Roy,Rakesh S Singh
Siddhartha Roy
Biomolecular condensates play an essential role in cellular processes, and recent studies have focused on understanding their assembly and rational design principles. In this work, we have employed an explicit-solvent minimal statistical me...
Quantum dynamical and isotopic effects for hydrogen isotope scattering at W(110) surface [0.03%]
氢同位素在W(110)表面散射的量子动力学和同位素效应
Raúl Bombín,Oihana Galparsoro,Daniel Peláez et al.
Raúl Bombín et al.
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process, we focus on key o...
Laser-based spectroscopy of iron monohydride (FeH): Transitions involving the I4Φ electronic state [0.03%]
基于激光的铁单氢化物(FeH)光谱学：涉及I4Φ电子态的跃迁
T E Blackmore,L K A Michaud-Chevalier,D W Tokaryk et al.
T E Blackmore et al.
We have discovered a new electronic state in iron monohydride, which we have assigned as I4Φ. The molecule was created in a chemical reaction between Fe(CO)5 and products from a microwave discharge of Ar + H2. We excited the I4Φ state wit...
Supercritical water at near-experimental accuracy with MB-pol(2023) [0.03%]
MB-pol下临界水的近实验精度计算(2023)
Gaetano Denaro,Giuseppe Cassone
Gaetano Denaro
Supercritical water (SCW) exhibits anomalous thermophysical properties that are notoriously challenging to reproduce computationally due to the progressive disruption of the hydrogen-bond network and the interplay between many-body interact...
Benchmarking local geometry optimization algorithms for computational materials discovery [0.03%]
计算材料发现中局部几何优化算法的基准测试
David Greten,Konstantin S Jakob,Karsten Reuter et al.
David Greten et al.
Most current computational materials discovery workflows are dependent on efficient and reliable structure relaxations in order to predict a hypothetical material's equilibrium structure. Besides an accurate description of the potential ene...
John R C Blais,Michael A Duncan
John R C Blais
The chromium dimer cation produced and cooled in a supersonic expansion was investigated with mass-selected ion photofragment imaging. Photodissociation experiments at 532 and 559 nm produce significant kinetic energy release in the atomic ...
Publisher's Note: "Polarizable embedding cluster perturbation theory for a coupled cluster singles and doubles target state" [J. Chem. Phys. 165, 024108 (2026)] [0.03%]
出版社附言：“用于耦合簇单双激发态理论的极化嵌入簇微扰理论”[J. Chem. Phys. 165, 024108 (2026)]
Phillip Gustav Iuel Lunoe Dunweber,Lars H Olsen,Magnus Bukhave Johansen et al.
Phillip Gustav Iuel Lunoe Dunweber et al.
Published Erratum
The Journal of chemical physics. 2026 Aug 14;165(6):069902. DOI:10.1063/5.0353361 2026
Publisher's Note: "Beyond the gradient expansion approximation: A generalized gradient expansion for exchange" [J. Chem. Phys. 165, 031101 (2026)] [0.03%]
出版者附言："超越梯度展开近似：交换作用的广义梯度展开"[J. Chem. Phys. 165, 031101 (2026)]
Sankha Ghosh,Amr Osh
Sankha Ghosh
Published Erratum
The Journal of chemical physics. 2026 Aug 14;165(6):069901. DOI:10.1063/5.0353570 2026
M H Brown,P G Wolynes
M H Brown
One dramatic feature of network liquids is the emergence at low temperatures and high pressures of polyamorphism, where multiple distinct liquid phases are accessed in a single material. Polyamorphism can arise from the competition between ...
Emergent flocking dynamics in chemorepulsive active colloids: Interplay of disorder and noise [0.03%]
化学排斥活性胶体中的群集动力学的涌现机制：无序和噪声之间的相互作用
Sagarika Adhikary,Rajesh Singh
Sagarika Adhikary
Recent studies of active colloidal matter have revealed that a global polar order can arise from chemorepulsive interactions among particles without any explicit alignment interaction between them. In this study, we investigate such chemica...