Results 101 to 110 of about 203,539 (171)

A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention. [PDF]

Nat Commun
Su Q, Zhu K, Gou Q, Zhang J, Hu R, Li Y, Wang Y, Zhang H, You Z, Jiang L, Kang Y, Wang J, Hsieh CY, Hou T.   +13 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

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
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

Solvatofluorochromic Behavior of Naphthalene-Based π-Conjugated Compounds Governed by Intramolecular Charge Transfer. [PDF]

Chem Asian J
Manabe Y, Yamazaki S, Takashima H.
europepmc   +1 more source

Quantum mechanics in drug design: Progress, challenges, and future frontiers. [PDF]

Commun Integr Biol
Niazi SK.
europepmc   +1 more source

Analysis of the strength of interfacial hydrogen bonds between tubulin dimers using quantum theory of atoms in molecules. [PDF]

Biophys J, 2014
Ayoub AT, Craddock TJA, Klobukowski M, Tuszynski J.   +3 more
europepmc   +1 more source

Lennard-Jones Parameter Fitting for Gold/Water Interaction Based on Structural Analysis: A QM, MM, and QM/MM Study. [PDF]

Nanomaterials (Basel)
I Blazquez PB, Pedron FN, Torres AA, de Moraes EE, Cole I, Martins EF.   +5 more
europepmc   +1 more source

Mechanistic insights into facet-dependent CO adsorption and vibrational responses on anatase TiO₂: periodic quantum-mechanical calculations. [PDF]

J Mol Model
Vacek J, Hobza P, Nachtigallová D.
europepmc   +1 more source