Symmetrically and unsymmetrically electron-donor-substituted octacyano[4]dendralenes were synthesized and their opto-electronic properties investigated by UV/vis spectroscopy, electrochemical measure

NIAID Data Ecosystem40

MM-PBSA free energy calculations.

计算化学

生物分子相互作用

MM-PBSA free energy calculations.

NIAID Data Ecosystem40

Gaussian Job Archive for C18H25NO4

计算化学

高性能计算

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

DataCite Commons2020-09-05 更新60

Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra SS G = -5331.415820 DG = 27.6

分子建模

计算化学

Gaussian 16 (C01) calculation

DataCite Commons2025-06-10 更新40