METHOD DFTB &DFTB SELF_CONSISTENT T DO_EWALD T DISPERSION T &PARAMETER PARAM_FILE_PATH...
&DFTB DIAGONAL_DFTB3 SELF_CONSISTENT T DISPERSION T ORTHOGONAL_BASIS F DO_EWALD T &...
SCC-DFTB全称self-consistent charge density functional tight-binding method，电荷自洽的密度泛函-紧束缚...
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...
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
The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy expression. Here, we review in detail the application of SCC-DFTB to biological ...
DFTB-optimized structures predicted using the trans3d parameters show a good agreement with both experimental crystal geometries and density functional theory (DFT)-optimized structures for Fe-N bond lengths. Conversely, Fe-C bond lengths are systematically overestimated. We improve the accuracy of Fe-...
The low-lying potential energy minima of the H+(H2O)n, n = 6, 21, and 22, protonated water clusters have been investigated using two versions of the self-consistent-charge density-functional tight-binding plus dispersion (SCC-DFTB+D) electronic structure methods. The relative energies of diff...
水分子在α-Al2O3(0001)表面的吸附和解离:基于自洽电荷密度泛函的二维杂化紧结合/分子力学分子动力学(2D SCC-DFTB/MM MD)模拟研究相关领域 离解(化学) 分子动力学 吸附 化学物理 单层 分子 电荷密度 化学 紧密结合 皮秒 密度泛函理论 氢键 计算化学 物理化学 电子结构 有机化学 物理 光学 量子力学 生物化学 ...
A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method Insights on antibiotic resistance of Staphylococcus aureus from its whole genome: genomic island SCC Leaping over the Language Barrier: Needham's Solution to the Problem of Chinese Character Typesett...