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Molecular Property Prediction
Charge Distribution Prediction
Dipole Moment and Polarizability Predictions
Electron Affinity and Ionization Potential Predictions
Vertical Electron Affinity
Adiabatic Electron Affinity
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
HOMO and LUMO
Molecular Structure Prediction
Chemical Isomers Calculation
Molecular Volume Calculation
Nonlinear Optical Properties Analysis
Thermochemical Properties Prediction
Geometric Configuration Prediction
Absolute Configuration Prediction
Geometry Optimization Prediction
Molecular Dynamics-Classic Force Field
Force Field
Molecular Energy
Targeting System
Chemical Reactions Calculation
Ab Initio Quantum Chemistry
Calculation of Thermodynamic Data for Individual Chemical Reactions
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
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
Chemical Reaction Transition State Calculation
Intrinsic Reaction Coordinate Calculation
Electrochemical Reaction Optimization
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
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
Ligand Similarity-based Virtual Screening
Molecular Docking
Pharmacophore Modeling and Screening
Reverse Virtual Screening
Small Molecule Compounds Libraries Design
Structure-based Virtual Screening
Target Fishing
Hit Identification
Homology Modeling
Lead Optimization
Ligand-based Drug Design
Ligand-based Pharmacophore Modeling
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
Solid Form Screening
Crystal Form Prediction
Crystal Habit Prediction
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
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
Natural Bond Orbital Analysis
Restrained Electrostatic Potential Calculation
Reduced Density Gradient Analysis
Atoms-in-Molecules Analysis
Nuclear Independent Chemical Shifts Calculation
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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