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Catalysis and Reaction Mechanism Calculation


Figure 1. Chemical calculation

To better understand the mechanism of chemical reactions is the target researchers want to accomplish. Scientists apply various calculation methods such as the density functional theory to optimize the reactants, transition states, products, analyze the frequencies, and obtain the corresponding stable configurations. The reaction energy and reaction rate constant is analyzed through the atomic charge analysis of several important atoms participating in the reaction. In terms of complete reaction mechanism calculation, bond breaking, bond formation, transition state, and sometimes catalysis are necessarily taken into account.


  • Reaction mechanism calculation is of great importance to increase the reaction efficiency, improve the yield, reduce side reactions.
  • Design new reactions and new catalytic mechanisms to expand the application range of the chemical reaction.

Our services

Alfa Chemistry provides accurate catalysis simulation and reaction mechanism calculation for you. Our catalysis and reaction mechanism calculation involves the calculation of enzyme catalysis, chemical catalysis, electrocatalysis, photocatalysis to meet your mechanism study needs. Our catalysis and reaction mechanism calculation services include the following:

Figure 2. Electrocatalytic reaction

In-depth understanding of the chemical reaction mechanism at the molecular level is helpful to the rational design of new reactions and new catalysts. Alfa Chemistry supports using density functional theory to calculate the transition state, chemoselectivity, regioselectivity, stereoselectivity, active intermediates, rate-determining step of a given chemical reaction.

Based on the first-principles theory for the study of electrocatalytic reactions, we can investigate the reaction mechanism of oxygen evolution reaction and the hydrogen evolution reaction. Our groups have abilities in the calculation of electron transfer mechanisms, reaction medium, electrode materials, and free energy of transition state reveals electrocatalytic reaction mechanism.

Figure 3. Enzyme catalysis

We use ab initio quantum mechanics/molecular mechanics-molecular dynamics (aiQM/MM-MD) method to explore the mechanism of enzyme and substrate, and the optimal path of enzyme-catalyzed reaction, the transition state and intermediate structure involved in the reaction process, etc. In addition, our experts are also capable of calculating enzymatic conformational dynamics and the interaction of key residues in the substrate-binding pockets.

Our scientific staffs can provide various services including free energy calculation, random accelerated molecular dynamics and analysis of the role of key residues, aiming to study the molecular mechanism of enzyme catalysis, the role of key residues and protein environmental effects. Our customers have deepen the understanding of enzyme catalytic activity through our comprehensive simulation study of the complex biological enzyme catalytic process.

Combined with our multiple quantum chemistry theoretical calculation methods, our computational chemistry teams can achieve high-precision calculations of thermodynamic properties in organic small molecule chemical reactions and metal-organic reactions (C-H and C-C activation reactions), such as bond dissociation energy, pKa and redox potential, etc., to clarify and predict organic substituent effects and structure-performance relationships in chemical reactions. We can also explain the effect of organocatalysts on reaction products, selectivity, and rate to explore the reaction mechanism of such reactions.

Figure 4. Photocatalytic Reaction

Calculation of homogeneous photocatalytic reaction mechanism focuses on photoinduced electron transfer, hydrogen atom transfer, and energy transfer. At Alfa Chemistry, we use density functional theory (DFT) to calculate the photocatalytic reaction process. Both local density approximation (LDA) and generalized gradient approximation (GGA) methods are available in the heterogeneous photocatalytic system calculation including light-harvesting mechanism, charge transfer dynamics and surface reaction mechanism.

A diversity of calculation methods including trajectory calculation, transition state theory and RRKM theory can be used to calculate thermodynamic properties. We calculate the reaction rate constants of single or bimolecular reactions as well as provide kinetics and reaction rate constant calculation. Moreover, our teams also evaluate the influence of temperature, concentration (and catalysts) on reaction rate.

Our scientists adopt quantum chemical density functional theory B3LYP method to obtain the structure and relative energy information of key intermediates and transition states in the transition metal catalytic reaction. We perform the calculation of solvation effects, metal-ligand and metal-metal interaction, multi-component reaction mechanism, and complex catalytic mechanism. In addition, we provide additional services of studying the influence of the electronic effects and stereo effects in these key intermediates and transition states on the entire catalytic cycle.

Advantages of Catalysis and Reaction Mechanism Calculation

  • Comprehensive calculation of catalysis and reaction mechanism
  • Accurate calculation and analysis
  • Experienced professionals
  • Cost-effective and high-quality
  • Rapid calculation

Alfa Chemistry provides catalysis and reaction mechanism calculation for global chemists and biologists. Our services include electrocatalytic, enzymatic catalytic, organic catalytic, photocatalytic, and transition metal catalytic reaction mechanism calculation. Our fast and high-quality reaction mechanism calculation services assist in understanding reaction results and mechanisms and satisfy your innovative scientific research. If you have any questions, please feel free to contact us.


  • Francke, R.; et al. Homogeneously catalyzed electroreduction of carbon dioxide—methods, mechanisms, and catalysts. Chem. Rev. 2018, 118(9): 4631-4701.
  • Bung, N.; et al. Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase. Phys. Chem. Chem. Phys. 2019, 21: 7932-7940.
  • Skubi, K.L.; et al. Dual catalysis strategies in photochemical synthesis. Chem. Rev. 2016, 116: 10035-10074.

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