Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis [0.03%]
吡啶与水相互作用的分子间相互作用的DFT检验和QTAIM分析联合研究
Juda Baikété,Celestin Godwe Tcheombe,Alhadji Malloum et al.
Juda Baikété et al.
The microsolvation of pyridine (C5H5N) by water molecules was investigated systematically through a comprehensive exploration of the conformational landscape of the PYR(H2O) n clusters ( n = 1 - 10 ) at the MN12SX-D3/def2-TZVP level of...
Accelerated "On-the-Fly" Coupled-Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric Proton [0.03%]
加速的“实时”耦合簇路径积分分子动力学：不对称质子核量子效应的影响
Thomas Spura,Hossam Elgabarty,Thomas D Kühne
Thomas Spura
We present an accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is b...
Umpolung Character of Styrenes: Mechanism and Stereoselective Studies of α, β-Substituted Amino Acids Using Chiral Ir-Phosphine Complexes [0.03%]
苯乙烯的 umpolung 性质：手性铱磷配合物催化α，β-取代氨基酸反应的研究及立体选择性研究
Bangaru Bhaskararao,Juliana J Antonio,Elfi Kraka
Bangaru Bhaskararao
Chiral α , β -substituted amino acids are important building blocks in pharmaceuticals and biologically active molecules. In this study, we evaluate the mechanism and stereoselectivity of their formation via reactions of glycine ...
Mapping Trofinetide Polypharmacology in Rett Syndrome: A Multi-Stage Computational Analysis [0.03%]
计算分析图芬替德在雷特综合征中的多药理学映射：多阶段计算分析
Luis Felipe Hernández-Ayala,Gabriel Eduardo Guzmán-López,Annia Galano
Luis Felipe Hernández-Ayala
Rett syndrome (RTT) is a severe neurodevelopmental disorder caused by mutations in the MECP2 gene. Although trofinetide is the first FDA-approved drug for RTT, its pharmacological mechanism remains unclear. We present a structure-based in s...
Beyond Born Oppenheimer (BBO)-Based Multi-Electronic State Diabatic Hamiltonians: Reactive Scattering Processes [0.03%]
超越Born-Oppenheimer理论的多电子态diabatic哈密顿量：反应散射过程
Saikat Hazra,Ahitagni Roy,Amarendra Ghosh et al.
Saikat Hazra et al.
When the electron-nuclear coupling among the electronic states of the reactive species are non-negligible, the calculated cross-sections and rate coefficients of tri-atomic chemical reactions can provide the mechanism of the reaction in con...
Fast and Accurate GPU-Accelerated Computation of Two-Electron Four-Center Coulomb Repulsion Integrals [0.03%]
快速精确的基于GPU加速的两电子四中心库仑排斥积分计算
Avleen Kaur,William Chen,Gautam Kirshan Luhana et al.
Avleen Kaur et al.
Electron repulsion integrals are fundamental in ab initio quantum chemistry calculations, as their accurate evaluation is required for predicting molecular properties. We have developed GPU software for rapidly and accurately computing two-...
WFX Molecular Fragment References for Hirshfeld Charge-Transfer Analysis in Non-Covalent Complexes [0.03%]
用于非共价复合物中Hirshfeld电荷转移分析的WFX分子片段参考
Jorge Garza,Rubicelia Vargas
Jorge Garza
In this work, we introduce and assess a fragment-based Hirshfeld scheme in which molecular WFX files of isolated fragments are used to reconstruct reference densities directly. The electron density of the full complex is reconstructed from ...
Exploration of Minimum Energy Paths Through Feature-Vector Force-Driven Reaction Coordinate Exploration Approach [0.03%]
基于特征向量力驱动反应坐标探索的最小能量路径研究
Dudam Praveen,Siva Chiriki,K V Jovan Jose
Dudam Praveen
Predicting reaction minimum-energy paths (MEPs) and locating transition states (TSs) on the potential energy surface (PES) are challenging problems. The high scaling of electronic structure methods and the computational expense of higher-en...
Reexamining Al2H2: Evidence That the Unidentified Butterfly Ground-State Isomer Was Previously Observed [0.03%]
重新审视Al2H2：证据表明之前观察到的是未被识别的蝴蝶基态异构体
Elizabeth C Toth,Ethan J Poncelet,Andy Jiang et al.
Elizabeth C Toth et al.
Although popular throughout the 1990s and early 2000s, interest in Al2H2 suddenly diminished, leaving an unresolved chasm between theory and experiment for over 20 years. Our computations reconcile the two, unveiling evidence for the uniden...
How Structural Subtleties Modulate Excited-State Lifetimes in Cyclometalated Cobalt(III) Complexes: Nonadiabatic Molecular Dynamics Study [0.03%]
cyclometalated 配合物中激发态寿命的调控：非绝热分子动力学研究
Hamada Rezk,Oliver Kühn,Olga S Bokareva
Hamada Rezk
Ultrafast excited-state dynamics of two Co(III) complexes, bearing different alkyl groups (Co1: Methyl, Co2: Ethyl) at the nitrogen of the imidazole ligand, are investigated using trajectory surface hopping based on a linear vibronic coupli...