Unlocking Potential: Learning as the Catalyst for Success
Books and publications serve as invaluable sources of knowledge, fostering learning, sparking creativity, and shaping the intellectual landscape.
Frank Jensen – Introduction to Computational Chemistry
Computational Chemistry_ Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Alejandro Toro-Labbé-Theoretical and Computational Chemistry
Alex G. Harrison-Chemical Ionization Mass Spectrometry
Computational Chemistry – A Practical Guide for Applying Techniques to Real World Problems
PTR-MS by Andrew Ellis and Christopher
Important Publications
Need a PDF copy of our publications? Contact us today! We offer a variety of resources in fields like computational chemistry and mass spectrometry.
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Important Links
Access a comprehensive list of popular DFT software & utility options, including both free and licensed versions, right here.
Gaussian
Gaussian 16, the newest installment in the renowned Gaussian series, offers cutting-edge tools for electronic structure modeling. This versatile software is compatible with various computer systems and provides a comprehensive suite of features for a wide range of calculations, limited only by your computational resources.
QuantumESPRESSO
Quantum ESPRESSO is a comprehensive open-source software package designed for electronic structure calculations and nanoscale materials modeling. Leveraging density functional theory, plane waves, and pseudopotentials, it provides a robust platform for researchers in various fields.
SIESTA
SIESTA, a versatile tool for electronic structure calculations and molecular dynamics simulations, combines a methodological approach with a robust computer program implementation. Its efficiency is rooted in the use of strictly localized atomic orbitals as a basis set, enabling accurate calculations for both molecules and solids.
Xcrysden
XCrySDen is a powerful visualization tool designed to showcase crystalline and molecular structures through isosurfaces and contours. Its interactive features, including rotation and manipulation, allow for detailed exploration of these structures. XCrySDen is compatible with GNU/Linux operating systems.
Avogadro
Avogadro is a user-friendly molecular editor and visualizer that operates seamlessly across various platforms. Its applications span computational chemistry, molecular modeling, bioinformatics, materials science, and related fields, making it a valuable tool for researchers in these areas.
Chemcraft
Chemcraft is a user-friendly graphical interface designed to streamline quantum chemistry calculations. It excels at visualizing computational results and preparing new calculation jobs. With its broad support for DFT and electronic structure methods, Chemcraft is a valuable tool for researchers in the field.