网络自洽电荷密度功能紧密结合;自洽的电荷密度泛函紧束缚网络释义 1. 自洽电荷密度功能紧密结合 在轨迹的基础上自洽电荷密度功能紧密结合(SCC-DFTB)的能量和梯度,提供了气相碳原子的碳铁的C40-Fe38复杂的边界在 …www.lw20.com|基于1 个网页 2. 自洽的电荷密度泛函紧束缚 本文计算采用基于自洽的电荷密度泛函紧束缚...
类似地，SCC-DFTB也不是泛函，虽然它名字里有DFT，但它不是DFT方法，DFTB里的T和DFT里的T的全称都不...
Elstner, M (2006) The SCC-DFTB method and its application to biological systems . Theor Chem Acc 116 : 316–325Elstner M. The SCC-DFTB method and its application to biological systems. Theor. Chem. Acc. 2006; 116:316-325.M. Elstner, The SCC-DFTB method and its application to ...
Self-Consistent Charge Density Function Tight Binding (SCC-DFTB)doi:10.1007/978-3-642-16712-6_100910Carboxypeptidase A – Computational Studies Protein Splicing – Computational Studies Semiempirical Quantum Mechanical MethodsSpringer Berlin Heidelberg
&DFTB DIAGONAL_DFTB3 SELF_CONSISTENT T DISPERSION T ORTHOGONAL_BASIS F DO_EWALD T &...
SCC-DFTB Parameters for Fe–C Interactions 来自 科研支点 喜欢 0 阅读量: 60 作者:C Liu,ER Batista,NF Aguirre,P Yang,E Jakubikova 摘要: We present an optimized density-functional tight-binding (DFTB) parameterization for iron-based complexes based on the popular trans3d set of parameters. The...
2024 Elsevier B.V.The influence of geometry and electrical properties of Stone-Wales (SW) defects and an applied electric field on bilayer zigzag silicene nanoribbons (ZSiNRs) were investigated using the self-consistent charge density functional tight-binding (SCC-DFTB) method. The results show th...
A novel approach was used to generate reaction forces from a SCC-DFTB/MIO/CHARMM reaction surface to drive B3LYP/6-31G/MM and B3LYP/6-31G(d)/MM reaction trajectories. Although TS structures compare favorably, differences stemming primarily from a minimal basis set approximation prevented a ...
QM/MM enzyme model validationenzymatic transition statesdensity functional theoryThe SCC-DFTB/MIO/CHARMM free energy surface for adoi:10.1002/jcc.24820RogersUnivIanUnivL.UnivNaidooUnivKevinUnivJ.UnivJohn Wiley & Sons, LtdJournal of Computational Chemistry: Organic, Inorganic, Physical, Biological...
repulsive potentialsiterative Boltzmann inversionliquid waterThe parameterisation of accurate and transferable repulsive potentials is a key ingredient for the self-consistent-charge density functional tight-binding method (SCC-DFTB). In the conventional parameterisation scheme the balanced description of ...