I will do dft calculations and computational chemistry task

Margaret R

United Kingdom

I speak English
PhD-Level Scientific Writer with Research & Publication Expertise A PhD scholar with over 5 years of dedicated research experience and a strong background in academic and scientific writing. More tha...
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About this Gig

 Computational & Theoretical Chemistry | DFT & CCSD(T) Calculations

Are you looking for expert support in computational chemistry?

As a doctoral research scholar, I specialize in theoretical and quantum chemistry and can assist you with accurate simulations and in-depth analysis using ORCA and Gaussian software.

Services Offered:

I will perform Density Functional Theory (DFT) and CCSD(T) calculations, including but not limited to:

  • Molecular Structure Optimization
  • Non-Linear Optical (NLO) Property Calculations
  • Frontier Molecular Orbital (FMO) Analysis
  • Natural Bond Orbital (NBO) Study
  • Density of States (DOS) Analysis
  • Quantum Theory of Atoms in Molecules (QTAIM)

A detailed list of calculations and properties can be provided upon request, based on your project requirements.


‍ Tools & Software:

  • ORCA
  • Gaussian
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do dft calculations and computational chemistry task
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do dft calculations and computational chemistry task

Service type:

Research

Language:

English

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