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Molecular Property Prediction
- Charge Distribution Prediction
- Dipole Moment and Polarizability Predictions
- Electron Affinity and Ionization Potential Predictions
- Carrier Mobility Prediction
- Electron Density Prediction
- Electron Localization Function Prediction
- Electrostatic Potential Prediction
- Energy Band Structure Prediction
- Frequency Analysis
- Molecular Orbital Analysis
- Molecular Orbital Energy Prediction
- Molecular Structure Prediction
- Nonlinear Optical Properties Analysis
- Thermochemical Properties Prediction
- Geometric Configuration Prediction
- Molecular Dynamics-Classic Force Field
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Chemical Reactions Calculation
- Ab Initio Quantum Chemistry
- Calculation of Thermodynamic Data for Individual Chemical Reactions
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Catalysis and Reaction Mechanism Calculation
- Chemical Reaction Mechanism Calculation
- Electrocatalytic Reaction Mechanism Calculation
- Enzymatic Catalytic Reaction Mechanism Calculation
- Enzyme Molecular Dynamics Simulation
- Organic Catalytic Reaction Mechanism Calculation
- Photocatalytic Reaction Mechanism Calculation
- Reaction Rate Constant Calculation
- Transition Metal Catalytic Reaction Mechanism Calculation
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Chemical Process Simulation
- Batch Operation Scheduling
- De-bottlenecking of Existing Facilities
- Design of Individual and Interconnected Unit Operations
- Environmental Impact Assessments
- Gas Dispersion Modelling
- Hydraulic Modelling of Clean Water Systems
- Process Optimization
- Vessel Heating and Sterilisation Performance Modelling
- Waste Stream Characterization Simulation
- Computational Synthesis Planning
- Computational Fluid Dynamics (CFD) Multiphase Flow Simulation
- Density Functional Theory (DFT) Calculation
- Enthalpy Change Calculation
- Equilibrium Constants Determination
- Excitation Energy and Transition Dipole Moment (TDM) Calculation
- Excited State Structure Determination
- π bonds Calculation
- Examination of Reaction Paths
- High Throughput Quantum Chemistry
- Hydrogen Bonds and Halogen Bonds Calculation
- Identification of Rate-limiting Reaction Steps
- Molecular Simulation of Chemical Reactions at Surfaces
- QM/MM Simulation
- Salt Bridge Simulation
- Van der Waals Interaction Simulation
- Wavefunction Stability Determination
- High-Precision Computing
- Electrochemical Reaction Optimization
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Spectroscopic Property Prediction
- Electronic Circular Dichroism (ECD) Simulation Prediction
- EPR/ESR Simulation Prediction
- Fluorescence Spectrum Prediction
- IR Spectrum Prediction
- NMR Spectrum Prediction
- ORD Simulation Prediction
- Phosphorescence Spectrum Prediction
- ROA Prediction
- UV-Vis Spectrum Prediction
- Specific Rotation Calculation
- Vibration Circular Dichroism (VCD) Spectrum Prediction
- Raman Spectrum Prediction
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Drug Design
- 2D-QSAR
- 3D-QSAR
- ADMET Prediction
- Atomistic and Coarse-grained Modeling of Pharmaceutical Formulations
- Chemical Space Docking
- Combinatorial Library
- Computer Aided Drug Design
- De novo Design
- Dominant Skeleton Discovery and Screening
- Fragment-based Drug Discovery (FBDD)
- High-throughput Virtual Screening
- Hit Identification
- Homology Modeling
- Lead Optimization
- Ligand-based Drug Design
- Ligand-based Pharmacophore Modeling
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Molecular Dynamics Simulation
- Binding Free Energy Calculation with MM/PB(GB)SA
- Cluster Analysis
- Nonpolar Solvation Energy Calculation with MM/PB(GB)SA
- Polar Solvation Energy and Entropy Calculation with MM/PB(GB)SA
- Principal Component Analysis (PCA)
- Targeted Molecular Dynamics (TMD) Simulation
- Umbrella Sampling Simulation
- Steered Molecular Dynamics Simulation
- Molecular Simulation
- Property Prediction of Drug-like Molecules
- Rational Design of Novel Drugs Molecules
- Salt/Co-crystal Screening
- Scaffold Replacement
- Small Molecule Drugs Crystal Structure Prediction
- Structure-based Drug Design
- Structure-based Pharmacophore Modeling
- Target Analysis and Pocket Finding
- Pharmaceutical Solid State Chemistry
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Computer-Aided Chemical Drug Synthesis
- Computational Planning of Synthesis of Natural Products
- Condition Recommendation and Pathway Evaluation
- Retrosynthetic Route Planning Based on Molecular Similarity
- Synthetic Products Prediction and Path Formation
- Template-based Computer-Aided Retrosynthetic Route Planning
- Template-free Automatic Retrosynthetic Route Planning
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Functional Materials Properties Simulation
- Adsorption Energy Calculation
- Computation of Coefficient of Thermal Expansion
- Computation of HOMO/LUMO-level, EA, IP, Redox Potential, Electrical Conductivity
- Computation of Phase Interactions
- Determination of Dynamics and Stability of Particles
- Determination of Melting-, Boiling-, Glass Transition Temperatures
- Determination of Morphology of Big Material Systems
- Key Property Prediction of Organic Electronic Materials
- Molecular Dynamics Simulation of Battery and Energy Storage Materials
- Molecular Modeling of Polymers
- Prediction of Assembly and Stability of Emulsions
- Simulation of Key Mechanical, Electronic, Magnetic and Dielectric Properties
- Wavefunction Study
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Automated Chemical Synthesis
- Synthetic Route Design
- Automated Molecular Block Synthesis
- Screening & Optimization of Reaction Conditions
- Compound Library Synthesis
- Catalyst Screening
- Synthesis of APIs & Intermediates
- Peptide Synthesis
- Photochemistry
- Organometallic Chemistry
- Isotopic Labeling Chemistry
- Chiral Chemistry
- Macrocyclic Chemistry
- PROTAC
- DNA-Encoded Chemical Library
- Antibody Drug Conjugates
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Molecular Property Prediction
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