Chemical Property Calculations


Chemical Property Calculations

Chemical Property Calculations delve into the fundamental aspects of molecular structures, reactivity, and behavior, offering valuable insights that pave the way for groundbreaking discoveries in various scientific fields. At CD ComputaBio, we leverage advanced quantum chemistry methodologies to unravel the mysteries of chemical systems, helping researchers, scientists, and industry professionals make informed decisions and drive innovation.

Fig 1. Chemical Property CalculationsFigure 1. Chemical Property Calculations.(Bansal R K,et al.2018)

Introduction of Chemical Property Calculations

Chemical Property Calculations encompass a wide array of analyses that elucidate the characteristics and behavior of molecules at a quantum level. By employing computational tools and quantum mechanical theories, researchers can predict and understand various properties such as ionization potentials, electron affinities, molecular electrostatic potentials, and natural bond orbitals. These calculations are instrumental in designing new materials, optimizing chemical reactions, and exploring the intricacies of molecular structures.

Our Service

Fig 2. Molecular Ionization Potential Calculation

Molecular Ionization Potential Calculation Service

Our Molecular Ionization Potential Calculation Service helps clients determine the energy required to remove an electron from a molecule, providing insights into its stability and reactivity. By accurately calculating ionization potentials, clients can make informed decisions regarding synthetic pathways and reaction mechanisms.

Fig 3. Complex Interaction Studies

Molecular Affinity Calculation Service

Our Molecular Affinity Calculation Service calculates the energy released when an electron is added to a molecule, offering valuable information on its reactivity and chemical behavior. Understanding molecular affinity is essential for predicting chemical reactions and designing new compounds with specific properties.

Fig 4. Molecular Electrostatic Potential (MEP) Calculation

Molecular Electrostatic Potential (MEP) Calculation Service

Our Molecular Electrostatic Potential (MEP) Calculation Service evaluates the distribution of charge within a molecule, providing insights into its electrostatic interactions and molecular properties. By analyzing MEP, clients can gain a deeper understanding of molecular structures and their behavior in different environments.

Fig 5. Natural Bond Orbit Analysis (NBO)

Natural Bond Orbit Analysis (NBO) Service

Our Natural Bond Orbit Analysis (NBO) Service offers a detailed analysis of the bonding interactions within a molecule, highlighting the nature of chemical bonds and their strength. NBO analysis can help clients optimize molecular structures, predict reactivity patterns, and design compounds with desired properties.

The process of Chemical Property Calculations

Client Consultation - We work closely with clients to understand their specific requirements and objectives.

Data Collection - We gather relevant data and input parameters for the calculation.

Computational Analysis - Our team performs advanced calculations using state-of-the-art Quantum Chemistry software and methodologies.

Data Interpretation - We analyze the results and provide detailed insights into the calculated chemical properties.

Reporting - We deliver comprehensive reports with clear interpretations and recommendations for further analysis or applications.

Approach to Chemical Property Calculations

Force Field Parameterization

At CD ComputaBio, we specialize in force field parameterization, where we develop and optimize force fields to accurately model molecular structures and predict properties such as conformational energies, solvation effects, and intermolecular interactions.

Molecular Descriptors

CD ComputaBio employs a diverse range of molecular descriptors, such as fingerprints, pharmacophores, and quantum chemical descriptors, to characterize molecules and predict properties like lipophilicity, solubility, and biological activity.

Ab Initio Methods

Ab initio methods solve the electronic Schrödinger equation without using empirical parameters, providing highly accurate results for small to medium-sized molecular systems. CD ComputaBio's expertise in ab initio calculations enables us to tackle complex molecular systems and provide detailed insights into their chemical properties.

Advantages of Our Services


Our team comprises experienced scientists with deep expertise in Quantum Chemistry and Chemical Property Calculations.


We tailor our services to meet the specific requirements of each client, offering personalized solutions for their research or development projects.


We believe in fostering strong collaborations with our clients, providing ongoing support and assistance throughout the project.

Chemical property calculations are essential for understanding the behavior and reactivity of molecules in chemical systems. At CD ComputaBio, we offer a comprehensive range of services to help clients analyze and interpret various chemical properties with accuracy and precision. Our team of experienced scientists and researchers is dedicated to delivering high-quality results tailored to the unique needs of each client. Contact us today to learn more about our chemical property calculation services and how we can support your research or development projects.


  1. Van de Walle C G. Point defects and impurities in III-Nitride bulk and thin film heterostructures. Encyclopedia of Materials: Science and Technology, 2001: 7125-7131.
  2. Silva R A L, da Silva Filho D A, Moberg M E, et al. Halogen interactions in halogenated oxindoles: Crystallographic and computational investigations of intermolecular interactions. Molecules, 2021, 26(18): 5487.
  3. Qu H, Yuan L, Jia C, et al. DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals—Composition and Correlation Analysis of Kinetic Barriers. Molecules, 2020, 25(19): 4509.
  4. Bansal R K, Gupta R, Kour M. Synergy between Experimental and Theoretical Results of Some Reactions of Annelated 1, 3-Azaphospholes. Molecules, 2018, 23(6): 1283.
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