Quantum Chemistry and Computational Chemistry Services

【Quantum Chemistry】

  • ECD computing service (absolute configuration determination)
  • Quantum chemical compute
  • Catalytic reaction mechanism compute
  • transition-state search and energy compute
  • Chemical reaction pathway and potential energy surface compute
  • Spectral compute and resonance frequency compute
  • Thermodynamic properties compute
  • Simulation of enzyme catalytic mechanism

More details are available at:《中大唯信量化计算服务指南》

【Chemoinformatics Services】

  • Chemical structure entry, format conversion, retrieval, export, online or offline management and sharing
  • Physicochemical properties prediction and molecular descriptors compute
  • 3D structure simulation, energy optimization, visualization and diagrammatic drawing
  • NMR and infrared spectrum prediction