Tag: quantum chemistry

Chemists have measured for the first time the bond dissociation energy of a superheavy element compound, confirming that relativistic effects ...

Quantum chemical simulations by Danish researchers show that three atmospherically observed tricarboxylic acids, especially the flexible pinyl diaterpenylic ester, can ...

Molecular dynamics simulations show that thyme constituents, especially thymol, bind and structurally destabilize influenza H1N1 hemagglutinin more effectively than curcumin.

A many-body Green's function framework extends topological band theory to orbital-symmetry-controlled chemical reactions, revealing that forbidden pathways are marked by ...

A new study maps drought-induced metabolic shifts in two amaranth cultivars using gas chromatography–mass spectrometry combined with a novel stochastic ...

A new browser-based platform called GANSU Lite runs full quantum chemistry calculations, from Hartree–Fock to coupled cluster and vibrational analysis, ...

Molecular dynamics simulations reveal that ibuprofen adsorbs in the pentagonal cavity of MIL-101(Cr)-F at 483 mg/g through pi-pi stacking and ...

New experiments show the phenylium cation reacts efficiently with acetylene under interstellar-like conditions, restoring its role in forming the first ...

A new computational study reveals that quantum electron sharing between atoms, rather than classical electrostatics, drives the exceptional stability of ...