AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for Simulation of X-Ray Absorptions [0.03%]
自适应选择实时光学响应密度泛函理论：X射线吸收谱的第一性原理电子动力学模拟
Linfeng Ye,Hao Wang,Yong Zhang et al.
Linfeng Ye et al.
It has recently been shown [J. Chem. Phys. 157, 074106 (2022)] that the propagator (P), step size (S) and total time (T) required by real-time time-dependent density functional theory (RT-TDDFT) simulation of X-ray absorptions (XAS) can be ...
PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications [0.03%]
改进的ABCG2电荷模型快速GAFF2参数分配的Web界面PrimaDORAC用于药物设计
Piero Procacci
Piero Procacci
The accurate parameterization of drug-like molecules is a fundamental prerequisite for molecular dynamics simulations in structure-based drug design. While the AM1-BCC charge model has served as the de facto "standard" for GAFF2 parameteriz...
An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems [0.03%]
一种能量校正的快速后SCF局部杂化方案用于大主族体系精确的能量差计算
Artur Wodyński,Martin Kaupp
Artur Wodyński
Local-hybrid (LH) density functionals admix exact exchange locally in real space and thereby can be powerful tools to ameliorate the usual zero-sum game between reducing self-interaction errors and modeling static correlation. But as with o...
Transferable Semiempirical Models for Judd-Ofelt Parameters and Multiphonon Relaxation in Eu3+ Complexes: Toward an Experiment-Free Luminescence Design [0.03%]
Eu3+复合物的J-O参数和多声子弛豫的半经验模型：迈向无实验设计发光性能的方法
Claudio M B Neto,Gabriel S Santos,Leonardo A de Souza et al.
Claudio M B Neto et al.
The rational design of lanthanide-based luminescent systems using purely theoretical approaches remains challenging due to the reliance of existing models on experimental data. Herein, we propose a theoretical protocol for the design of new...
Quantitative Assessment of Metal-Ligand Bonding in Halide-Containing Terpyridine Pincer Complexes of Group 10 Metals [0.03%]
含卤素的二齿配体镍、钯和铂化合物中金属-配体键的定量评估
Yasin Gholiee
Yasin Gholiee
This study investigates metal-ligand bonding in planar pincer complexes [(tpy)M(X)]+, where M is Ni(II), Pd(II), or Pt(II) and X is a halide, using DFT and energy decomposition analysis. It shows that electrostatic interactions dominate the...
Development and Validation of CHARMM Force Field Parameters for Major Phytochemicals of Phyllanthus emblica [0.03%]
CHARMM力场参数用于Emblica officinalis果中主要植物化学成分的发展和验证
Neha Arya,Vaibhav Charde,Vijay Kumar et al.
Neha Arya et al.
Polyphenolic phytochemicals derived from Phyllanthus emblica (amla) exhibit diverse chemical functionalities that are poorly represented in existing biomolecular force fields, limiting reliable molecular simulations of their structure and i...
Synergistic Heavy-Atom and Vibronic-Coupling Effects for High-Performance Ionic TADF Emitters: A Theoretical Study [0.03%]
高性能离子TADF发射器的协同重原子和振动耦合效应的理论研究
Yizi Meng,Ziye Ning,Bowen Tang et al.
Yizi Meng et al.
Ionic thermally activated delayed fluorescence (iTADF) materials are promising for organic optoelectronics due to their solution processability and structural tunability, yet the synergistic regulation of reverse intersystem crossing (RISC)...
Structure-Based Design of Isoxazolidine RIPK1 Inhibitors for Neuroinflammation [0.03%]
基于结构的异恶唑啉RIPK1抑制剂设计用于神经炎症
Shamima Rahman Shila,Mansour H Almatarneh,Humaera Noor Suha et al.
Shamima Rahman Shila et al.
Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cognitive impairment and neuronal loss. Aberrant activation of receptor-interacting protein kinase 1 (RIPK1) plays a critical role in neuroinflammation an...
Computational Insights Into g-C3N4-Based Heterojunctions for Photocatalytic Water Splitting Reaction [0.03%]
基于g-C3N4的异质结光催化分解水反应的计算研究
Dhilshada V N,Neeraj Ramachandran,Mausumi Chattopadhyaya
Dhilshada V N
The growing demand for sustainable hydrogen production has intensified research into photocatalytic water splitting driven by solar energy. Graphitic carbon nitride (g-C3N4), a metal-free polymeric semiconductor with visible-light activity,...