Isomerization pathway of a C-C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study [0.03%]
去质子化活化的二镍(II)双(八氮大环)配合物中的C-Csigma键异构化路径的DFT研究
Ingrid Jelemenska,Michal Zalibera,Peter Rapta et al.
Ingrid Jelemenska et al.
The anti (a) to syn (s) isomerization pathway of the deprotonated form of the dimer with two nickel(II) 15-membered octaazamacrocyclic units connected via a carbon-carbon (C-C) σ bond was investigated. For the initial anti (a) structure, a...
Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion [0.03%]
通过包合选择性稳定高能量的对映异构体的机制研究
Meagan S Oakley,Madaline R Oakes,Brian D Wagner et al.
Meagan S Oakley et al.
Supramolecular systems may be used to stabilize otherwise unstable isomers to find alternative synthetic pathways. It has been reported that cucurbit[8]uril can stabilize trans-I and trans-II CuII cyclam, whereas trans-III is the only non-s...
Probing the sensitivity of ab initio multiple spawning to its parameters [0.03%]
试探从头算多 spawns 的敏感性及其参数
Yorick Lassmann,Basile F E Curchod
Yorick Lassmann
Full multiple spawning (FMS) offers a strategy to simulate the nonadiabatic dynamics of molecular systems by describing their nuclear wavefunctions by a linear combination of coupled trajectory basis functions (TBFs). Applying a series of c...
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition-elimination reactions and acid catalyzed water elimination [0.03%]
理论研究硫磺化聚芳醚酮在燃料电池中被羟基自由基降解的机制：加成消除反应和酸催化脱水反应
Jonathan E Stevens,Courtney M Pefley,Alice Piatkowski et al.
Jonathan E Stevens et al.
Sulfonated polyether (ether) ketone or sulfonated PEEK (sPEEK) membranes are one possible candidate for proton-transfer membranes in hydrogen fuel cells. Reaction with hydroxy radicals is expected to be a significant source of degradation o...
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band [0.03%]
小型PAH红外级联光谱模型：11.2 μm 波段
Cameron J Mackie,Alessandra Candian,Timothy J Lee et al.
Cameron J Mackie et al.
The profile of the 11.2 μm feature of the infrared (IR) cascade emission spectra of polycyclic aromatic hydrocarbon (PAH) molecules is investigated using a vibrational anharmonic method. Several factors are found to affect the profile incl...
A revised formulation of the generalized subsystem vibrational analysis (GSVA) [0.03%]
修正的广义子系统振动分析（GSVA）公式化
Yunwen Tao,Wenli Zou,Sadisha Nanayakkara et al.
Yunwen Tao et al.
In this work, a simplified formulation of our recently developed generalized subsystem vibrational analysis (GSVA) for obtaining intrinsic fragmental vibrations (J Chem Theory Comput 14:2558, 2018) is presented. In contrast to the earlier i...
The sequence of amino acids as the basis for the model of biological activity of peptides [0.03%]
氨基酸序列作为肽生物活性模型的基础
Alla P Toropova,Maria Raškova,Ivan Raška Jr et al.
Alla P Toropova et al.
The algorithm of building up a model for the biological activity of peptides as a mathematical function of a sequence of amino acids is suggested. The general scheme is the following: The total set of available data is distributed into the ...
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations [0.03%]
基质隔离红外光谱与振动配置相互作用计算的协同性研究
Dennis F Dinu,Maren Podewitz,Hinrich Grothe et al.
Dennis F Dinu et al.
The key feature of matrix-isolation infrared (MI-IR) spectroscopy is the isolation of single guest molecules in a host system at cryogenic conditions. The matrix mostly hinders rotation of the guest molecule, providing access to pure vibrat...
Electron nuclear dynamics with plane wave basis sets: complete theory and formalism [0.03%]
平面波基组的电子核动力学：完整的理论和公式体系
Erico S Teixeira,Jorge A Morales
Erico S Teixeira
Electron nuclear dynamics (END) is an ab initio quantum dynamics method that adopts a time-dependent, variational, direct, and non-adiabatic approach. The simplest-level (SL) END (SLEND) version employs a classical mechanics description for...
Liudmil Antonov
Liudmil Antonov
There is no experimental information about the tautomerism of Favipiravir (T-705). Therefore, its tautomeric state was predicted by using density functional theory in gas phase and in solution (toluene, acetonitrile and water). The results ...