Results 11 to 20 of about 37,048 (119)

Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules

, 2018
44 pages, manuscript + supplementary materials.
Li, Jia Hui, Huang, Wei Jie, Xu, Tianlv, Kirk, Steven R., Jenkins, Samantha   +4 more
openaire   +2 more sources

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function. [PDF]

Molecules, 2019
Dimakis N, Salas I, Gonzalez L, Vadodaria O, Ruiz K, Bhatti MI.   +5 more
europepmc   +1 more source

Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of "Atoms in Molecules" Investigation. [PDF]

ACS Omega, 2019
Chu R, Zeng Y, Liu M, Zheng S, Meng L.
europepmc   +1 more source

Behavior of the E-E' Bonds (E, E' = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach. [PDF]

Molecules, 2018
Hayashi S, Tsubomoto Y, Nakanishi W.
europepmc   +1 more source

Topology and quantum theory of atoms in molecules and crystals [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 1996
openaire   +1 more source

Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration. [PDF]

J Comput Aided Mol Des
de Oliveira Filho JA, Chaves EJF, Pascutti PG, de Morais Gomes ER.   +3 more
europepmc   +1 more source

Hydration-induced modulation of aromaticity and reactivity in anthocyanidins: a quantum mechanical study. [PDF]

RSC Adv
Shankar A.
europepmc   +1 more source

Beyond the Dip: Silent and Non-Silent Fano Resonances in Quantum Systems. [PDF]

ACS Omega
Ismael AK.
europepmc   +1 more source

Single-Molecule Electron Transport in Peptoids. [PDF]

J Phys Chem B
Prempin B, Samajdar R, Chhabra H, Meigooni M, Aksimentiev A, Tajkhorshid E, Moore JS, Schroeder CM.   +7 more
europepmc   +1 more source

Integrating neutron vibrational spectroscopy and computer simulation to elucidate structure and dynamics of hydrogen. [PDF]

Struct Dyn
Cheng Y, Ramirez-Cuesta AJ, Martins ML, Liu C.   +3 more
europepmc   +1 more source