Chemistry at
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Chemistry at
The Speed of Automation
Join our community of innovative researchers and scientists today to discover the power of automated computational chemistry at your fingertips.
Step into the realm of limitless possibilities with the power of quantum mechanics calculations. Unleash your curiosity, ignite your imagination, and embark on a journey to unravel the quantum mysteries that shape our world. With each calculation, you push knowledge boundaries, peering into the quantum realm where new insights and discoveries await. Embrace the quantum revolution, join the vanguard of scientific exploration, and let your calculations unlock the secrets of atoms, molecules, and the universe itself. Let quantum mechanics be your guiding light as you shape the future of science, technology, and innovation.
- Understanding Atomistic Properties
- Investigation of Reaction Mechanisms
- Electronic Perspective Material Design
- Research on Electronic Properties
- Finding Out the Structures with Spectroscopic Data
- Data Integration with Experimental Results
Do you want Quantum Mechanics Calculations?
Unlock the hidden secrets of atoms and molecules through the exhilarating world of molecular dynamics calculations. Dive into the intricate dance of particles, unravel complex interactions, and witness the awe-inspiring dynamics that shape our world. With each simulation, you embark on a journey of discovery, propelling scientific breakthroughs, advancing materials design, and revolutionizing knowledge frontiers. Embrace the power of molecular dynamics and embark on a thrilling quest to unravel the mysteries of the microscopic world.
- Understanding Molecular Properties
- Time and Length Scale Exploration
- Prediction of Macroscopic Properties
- Optimization and Design of Structures
- Simulation of System Dynamics
- Research in Complex Biological Systems
Do you want Molecular Dynamics Simulations?
Quantum Mechanics vs Molecular Dynamics
The selection of the simulation method is the most critical step before beginning the simulation. Pay attention to the comparison of quantum mechanics and molecular dynamics methods.
| Quantum Mechanics | Molecular Dynamics | |
|---|---|---|
| Equation | Schrödinger | Newton |
| Time | Independent | Dependent |
| Solvent | Implicit | Explicit |
| Interaction | Electrostatics | Electrostatics, Van der Waals |
| System | Small | Large |
| Topics | Chemical reactions, Electronic properties, Spectroscopic properties | Chemical interactions, Dynamic properties, Kinetics properties |
| Parameters | Optimization energy, Free energy, Entropy, Enthalpy, Heat capacity, Dipole moment, Chemical hardness & ChemicaElectronegativity, HLG, etc. | Free energy, H-Bond, SASA, MSD, RMSD, RDF, etc. |
Quantum Mechanics:
Schrödinger
Molecular Dynamics:
Newton
Quantum Mechanics:
Independent
Molecular Dynamics:
Dependent
Quantum Mechanics:
Implicit
Molecular Dynamics:
Explicit
Quantum Mechanics:
Electrostatics
Molecular Dynamics:
Electrostatics, Van der Waals
Quantum Mechanics:
Small
Molecular Dynamics:
Large
Quantum Mechanics:
Chemical reactions, Electronic properties, Spectroscopic properties
Molecular Dynamics:
Chemical interactions, Dynamic properties, Kinetics properties
Quantum Mechanics:
Optimization energy, Free energy, Entropy, Enthalpy, Heat capacity, Dipole moment, Chemical hardness & ChemicaElectronegativity, HLG, etc.
Molecular Dynamics:
Free energy, H-Bond, SASA, MSD, RMSD, RDF, etc.
Accelerate Your Research Journey
Experience the transformative power of cutting-edge automation and harness the limitless potential of cloud technology to propel your research forward.
Cloud compution
Empowering seamless access to computational resources for accelerated simulations
Automated Workflows
Streamlining pipelines, enhancing efficiency, and enabling rapid iterations for faster time-to-results
Simulation Experts
Deep domain knowledge and advanced techniques to accurately model complex systems
Data Analysis
Using qualitative data and graphs for detailed analysis of outputs