William P Krekelberg,Vincent K Shen
William P Krekelberg
We investigate the thermodynamic properties of various super-critical model adsorptive systems with different fluid-solid attractive strengths using the confined-density virial expansion, with coefficients calculated using the Mayer-samplin...
Molecular Magnetizabilities Computed Via Finite Fields: Assessing Alternatives to MP2 and Revisiting Magnetic Exaltations in Aromatic and Antiaromatic Species [0.03%]
有限场计算分子磁率性：评估MP2的替代方法并重新审视芳香族和反芳香族物质中的磁激发效应
Tim Stauch,Brad Ganoe,Jonathan Wong et al.
Tim Stauch et al.
Magnetic properties of molecules such as magnetizabilities represent second order derivatives of the energy with respect to external perturbations. To avoid the need for analytic second derivatives and thereby permit evaluation of the perfo...
2D constraint modifies packing behaviour: a halobenzene monolayer with X3 halogen-bonding motif [0.03%]
二维限制改变堆积行为：具有X3卤键基序的卤苯单层结构
Jonathan A Davidson,Stephen J Jenkins,Fabrice Gorrec et al.
Jonathan A Davidson et al.
Using a combination of X-ray diffraction and simulation techniques, we are able to identify a crystalline monolayer of 1,3,5-triiodotrifluorobenzene formed on graphite. The monolayer is found to exhibit an incommensurate hexagonal unit cell...
Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states [0.03%]
结合耦合簇和微扰理论的活动空间方法用于研究基态和激发态
Malte F Lange,Timothy C Berkelbach
Malte F Lange
We evaluate the performance of approaches that combine coupled-cluster and perturbation theory based on a predefined active space of orbitals. Coupled-cluster theory is used to treat excitations that are internal to the active space and per...
Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE) [0.03%]
迈向透明、可重复、可供他人使用和可扩展的分子模拟(True)
Matthew W Thompson,Justin B Gilmer,Ray A Matsumoto et al.
Matthew W Thompson et al.
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges, r...
C-H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface [0.03%]
三嗪物理吸附在石墨表面的超分子结构中的C-H…N氢键形成
Jonathan A Davidson,Stephen J Jenkins,Fabrice Gorrec et al.
Jonathan A Davidson et al.
The structure of a crystalline monolayer of 1,3,5-triazine has been characterised using X-ray diffraction. The monolayer is found to exhibit a hexagonal unit cell with a lattice parameter of 6.161(5) Å, indicating the formation of C-H … N...
'KMC-TDGL'-a coarse-grained methodology for simulating interfacial dynamics in complex fluids: application to protein-mediated membrane processes [0.03%]
用于复杂流体界面动力学粗粒化模拟的'KMC-TDGL'方法及其在蛋白质介导的膜过程中的应用研究
J Weinstein,R Radhakrishnan
J Weinstein
In this article, we describe a new multiscale simulation algorithm (which we term the 'KMC-TDGL' method) applicable for the description of equilibrium and dynamic processes associated with a particular class of complex fluids with nanoscale...
Structural differences between unannealed and expanded high-density amorphous ice based on isotope substitution neutron diffraction [0.03%]
基于同位素代换中子衍射的未退火和膨胀高密度无定形冰之间的结构差异
Katrin Amann-Winkel,Daniel T Bowron,Thomas Loerting
Katrin Amann-Winkel
We here report isotope substitution neutron diffraction experiments on two variants of high-density amorphous ice (HDA): its unannealed form prepared via pressure-induced amorphization of hexagonal ice at 77 K, and its expanded form prepare...
Electron impact ionisation cross sections of cis- and trans-diamminedichloridoplatinum(II) and its hydrolysis products [0.03%]
顺式和反式二氨氯铂及其水解产物的电子电离截面
Stefan E Huber,Daniel Süß,Michael Probst et al.
Stefan E Huber et al.
We report total electron-impact ionisation cross sections (EICSs) of cisplatin, its hydrolysis products and transplatin in the energy range from threshold to 10 keV using the binary-encounter-Bethe (BEB) and its relativistic variant (RBEB),...
Hongyu Zhou,Peng Tao
Hongyu Zhou
Protein allostery is ubiquitous phenomena that are important for cellular signaling processes. Despite extensive methodology development, a quantitative model is still needed to accurately measure protein allosteric response upon external p...