Quantum chemistry Services

Welcome to MolBAiozyme's

Quantum chemistry services.

At MolBAiozyme, we harness the power of quantum mechanics to provide unparalleled insights into molecular structures, reactions, and properties. Our advanced quantum chemistry services cater to a wide range of industries, including pharmaceuticals, materials science, and energy.

Quantum chemistry Services

Quantum Molecular Modelling

Quantum molecular modelling involves using quantum mechanical methods to predict and visualize molecular structures and properties.

Ab Initio Calculations: Performing first-principles calculations to predict molecular structures, without relying on empirical parameters.
Density Functional Theory (DFT): Utilizing DFT to compute electronic structures and properties of molecules, providing insights into bonding and molecular stability.
Quantum Monte Carlo (QMC) Simulations: Using QMC techniques to solve the Schrödinger equation for complex systems, offering high accuracy in energy predictions.

Quantum chemistry Services

Electronic Structure Analysis

Analysing the electronic structure of molecules is crucial for understanding their reactivity, stability, and interactions.

Orbital Analysis: Identifying and visualizing molecular orbitals to understand electron distribution and chemical bonding.
Band Structure Calculations: Calculating band structures for materials to predict electronic properties and conductivity.
Density of States (DOS) Analysis: Analysing the DOS to understand the distribution of electronic states and their contribution to molecular properties.

Quantum chemistry Services

Reaction Pathway Exploration

Exploring reaction pathways helps in understanding the mechanisms and kinetics of chemical reactions at the quantum level.

Transition State Search

Identifying and characterizing transition states to determine the activation energies and reaction mechanisms.

Reaction Coordinate Analysis

Mapping out reaction coordinates to visualize the energy landscape of chemical reactions.

Kinetic Modelling

Using quantum mechanical methods to model reaction kinetics and predict rate constants.

Quantum chemistry Services

Solvent Effects and Non-Covalent Interactions

Understanding solvent effects and non-covalent interactions is crucial for accurate modelling of chemical systems.

Solvation Models: Implementing explicit and implicit solvation models to study solvent effects on molecular properties and reactions.
Hydrogen Bonding Analysis: Characterizing hydrogen bonding interactions to understand their influence on molecular stability and reactivity.
Van der Waals Interactions: Analysing dispersion forces and other non-covalent interactions that affect molecular conformation and binding.

Quantum chemistry Services

Thermochemical Analysis

Thermochemical analysis involves computing thermodynamic properties to understand the energetics of chemical reactions.