Living helices in fluctuating polymer chains: Cooperative nucleation and dynamics [0.03%]
涨落高分子链中的活手性螺旋：合作成核与动力学研究
Biman Bagchi
Biman Bagchi
Helical segments in polymer chains are often transient, finite, and dynamically evolving, yet their origin and stability remain incompletely understood. Here, we develop a minimal coarse-grained statistical-mechanical theory that explains h...
Toward viable H2 storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo [0.03%]
基于参考量子蒙特卡罗的低维材料储氢能力增强机理研究
Yasmine S Al-Hamdani,Dario Alfè,Andrea Zen
Yasmine S Al-Hamdani
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO2 emissions. However, the current storage mechanism of hydrogen molecules in carbon fiber tanks detracts from the fuel economy of hydrogen in ...
q-vSZPs: A polarized, adaptive minimal Gaussian basis set for the elements Z = 1-86 designed for efficient mean-field electronic structure calculations [0.03%]
Q-VSZP+: 一套极化适应性最小高斯基组，适用于前86号元素的平均场电子结构计算
Benedikt Bädorf,Marcel Müller,Thomas Froitzheim et al.
Benedikt Bädorf et al.
We present q-vSZPs, a polarized, environment-adaptive minimal Gaussian basis set parameterized for elements Z = 1-86 (excluding lanthanides) and designed for efficient mean-field quantum-mechanical calculations on large molecular systems. B...
On intermolecular interactions in the Hamiltonian used in polaritonic chemistry [0.03%]
关于极化子化学中汉密尔顿量的分子间相互作用
Marit R Fiechter,Mark Kamper Svendsen
Marit R Fiechter
Experiments have shown that strong coupling between molecular excitations and a mode of a Fabry-Pérot cavity can significantly alter molecular properties, such as reaction rates and equilibrium constants. However, in spite of the large bod...
Marcel Morillas-Rozas,Alberto López-García,Gonzalo Reina Rivero et al.
Marcel Morillas-Rozas et al.
The transfer tensor method (TTM) is a versatile tool for analyzing and propagating general open quantum systems. It captures in a compact manner all memory effects in a non-Markovian system through a straightforward transformation of a set ...
Validating orbital-optimized linearized coupled-cluster theory for high-accuracy thermochemistry and spectroscopy of prototypical π-systems: Ethylene and its ions [0.03%]
用于乙烯及其离子热化学和光谱的高精度轨道优化线性耦合簇理论的验证研究
Kalju Kahn
Kalju Kahn
High-level ab initio estimates for the equilibrium structure (rCC = 1.330 79 ± 0.000 31 Å, rCH = 1.080 75 ± 0.000 21 Å, and αCCH = 121.423° ± 0.023°), the adiabatic ionization energy (10.52 eV), and the 0 K proton affinity (673.2 kJ...
Interfacial thermal conductance between a polyethylene glycol polymer chain and water: A molecular dynamics study [0.03%]
聚乙二醇聚合物链与水之间的界面热导：分子动力学研究
Shadi Babaei,Yekta Cheraghali,Claire Loison et al.
Shadi Babaei et al.
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nano-fluidic systems. In this study, we employed all-atom molecular dynamics (MD) simulations to quan...
Mesoscale dynamics and the microscopic origin of the Q0-mode in molecular liquids: A molecular dynamics study of tetrahydrofuran [0.03%]
分子液体的中尺度动力学和Q0模微观起源：四氢呋喃的分子动力学研究
Dipanwita Ghoshal,Fernando Alvarez,Arantxa Arbe et al.
Dipanwita Ghoshal et al.
We investigate the microscopic origin of collective dynamics in molecular liquids at intermediate (mesoscale) length scales using large-scale molecular dynamics simulations of tetrahydrofuran (THF). In agreement with previous neutron scatte...
Tracking water vapor homogeneous nucleation and droplet growth with spectroscopy and holography in a free expansion cloud chamber [0.03%]
利用光谱和全息技术在自由膨胀云室中追踪水蒸气的均相成核及凝结成长过程
Cole R Sagan,Gwenore F Pokrifka,Samuel M Koblensky et al.
Cole R Sagan et al.
We use a newly commissioned rapid expansion aerosol chamber facility to study the homogeneous nucleation of water vapor to form liquid droplets. We perform high-speed measurements to track the partitioning of water into vapor and droplets t...