I2O2: High level theoretical studies and a benchmark of DFT functionals [0.03%]
I2O2的理论研究及DFT泛函的基准计算
Carson L Tang,Henry F Schaefer rd
Carson L Tang
Increasing iodine emissions over recent years have led to new interest in atmospheric iodine chemistry. The primary species involved include iodine oxides and oxyacids-precursors to atmospheric particle formation. Four isomers of the simple...
Hierarchical geometric deep learning enables scalable analysis of molecular dynamics [0.03%]
层次几何深度学习能够进行分子动力学的可扩展分析
Zihan Pengmei,Spencer C Guo,Chatipat Lorpaiboon et al.
Zihan Pengmei et al.
Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Learning features direc...
Hierarchical geometric deep learning enables scalable analysis of molecular dynamics [0.03%]
分层几何深度学习实现了分子动力学的可扩展分析方法
Zihan Pengmei,Spencer C Guo,Chatipat Lorpaiboon et al.
Zihan Pengmei et al.
Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Learning features direc...
Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: A benchmark quantum Monte Carlo study [0.03%]
电子相关在非平衡几何腺嘌呤二聚体相互作用中的作用：量子Monte Carlo的基准研究
L Washburn,A Sedova,P R C Kent
L Washburn
The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in ...
An exact approach for describing adsorption and catalysis of interacting species in lattice models [0.03%]
格子模型中描述相互作用物种吸附和催化的精确方法
Kristen A Fichthorn,Ethan Cooper,Conan H Humphries et al.
Kristen A Fichthorn et al.
Lattice models provide a useful framework for studying the adsorption and catalysis of interacting species. For such systems, the mean-field and quasi-chemical approximations are widely used. At equilibrium, full enumeration of the grand-ca...
David Hernandez-Leon,Jason Peña,Leonardo Dagdug et al.
David Hernandez-Leon et al.
The assembly of viral capsids emerges from local interactions between protein building blocks that collectively generate highly ordered shells with defined geometry and robust mechanical properties. However, a quantitative link between atom...
Intrinsic structure and interfacial tension of the HDL/LDL water interface [0.03%]
HDL/ LDL水界面的内在结构和界面张力
Pál Jedlovszky,Marcello Sega
Pál Jedlovszky
The coexistence line between the high-density liquid (HDL) and the low-density liquid (LDL) phases of water lies in the supercooled, high pressure region of the phase diagram where water is metastable with respect to ice, relaxation is slow...
Maximilian Meyer-Mölleringhof,Pablo Martinez-Azcona,Aurélia Chenu et al.
Maximilian Meyer-Mölleringhof et al.
We formulate the weak intramolecular coupling Förster resonance energy transfer theory in a form suitable for calculating the ultrafast non-linear response of molecular systems. This is done through a formally exact factorization of the ti...
60th birthday Carlos Vega Festschrift: Reality, dream or simulation? [0.03%]
卡洛斯·维加纪念文集（六十华诞）：现实、梦想还是模拟？
María M Conde,Jorge R Espinosa,Eva G Noya et al.
María M Conde et al.
The rocky path of DFT into chemistry-Discussions at a symposium and reflections on a circular journey in honor of Axel Becke 1953-2025 [0.03%]
怀念艾克尔·贝克理论化学之路——计算化学中的密度泛函理论之我见
Sture Nordholm,Evert Jan Baerends,Kieron Burke et al.
Sture Nordholm et al.
We summarize a recent symposium on density functional theory for electronic structure in chemical applications and honor a key contributor, Axel Becke. The theory of electronic structure is entirely quantum mechanical and, in its original w...