Research Articles
Tuning Molecular Machines: How a Tiny Change Creates a Big Effect
Explore how quantum chemical calculations reveal how methyl substitution dramatically alters the electronic properties of oxazole and thiazole molecules.
Decoding Protein Secrets: How Quantum Chemistry and IR Spectroscopy Reveal Nature's Blueprint
Explore how quantum chemistry and IR spectroscopy are revolutionizing protein analysis, from disease research to drug development.
The Invisible Twist: How Quantum Chemistry Reveals Acetaldehyde's Hidden Structure
Exploring torsionally mediated hyperfine splittings in acetaldehyde through quantum chemical calculations and their astrophysical implications.
Forging Molecular Bonds: The Superbasic Twist in a Classic Chemical Dance
Explore how quantum chemistry reveals the dramatic transformation of acetylene and aniline reactions in superbasic KOH/DMSO medium, enabling new molecular synthesis pathways.
Very Cool Chemistry: How Nanokelvin Temperatures Reveal Quantum Reality
Explore the fascinating world of quantum chemistry at nanokelvin temperatures where molecules behave as waves and reactions occur without physical contact.
Quantum Leaps in Zeolite Science: How Computational Chemistry is Unlocking Porous Materials
Explore how quantum chemical methods are transforming zeolite science, enabling researchers to design more efficient catalysts and improve environmental remediation.
The Digital Alchemist: How Quantum Computers are Unlocking the Secrets of Super-Catalysts
Explore how quantum chemical calculations are revolutionizing catalyst design by predicting NMR parameters and acidity in solid catalysts.
The Secret Ingredient for Next-Gen Tech: A Quantum Dive into Metal Magic
Discover how the Second Ionization Potential of transition metals unlocks revolutionary nonlinear optical materials for future technologies.
The Ultimate Quantum Tango: Forcing Atoms to Shake Hands in the Deep Freeze
Explore the fascinating world of state-to-state chemistry in ultracold three-body recombination, where atoms form molecules in quantum precision.
Neither Physics nor Chemistry: The Bizarre Birth of Quantum Chemistry
Explore the fascinating history of quantum chemistry, from the impossible atom problem to the rivalry between Pauling and Mulliken's theories.