Results 121 to 130 of about 17,562 (171)

A doubly anharmonic oscillator in an induced electric dipole system. [PDF]

Proc Math Phys Eng Sci, 2018
Bakke K, Salvador C.
europepmc   +1 more source

How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations? [PDF]

RSC Adv
Escobosa AC, Manz TA.
europepmc   +1 more source

Squeezing formaldehyde into C₆₀ fullerene. [PDF]

Nat Commun
Vyas VK, Bacanu GR, Soundararajan M, Marsden ES, Jafari T, Shugai A, Light ME, Nagel U, Rõõm T, Levitt MH, Whitby RJ.   +10 more
europepmc   +1 more source

Intramolecular bridging strategies to suppress two-phonon Raman spin relaxation in dysprosocenium single-molecule magnets.

Phys Chem Chem Phys
Staab JK, Rahman MK, Chilton NF.
europepmc   +1 more source

Towards interpretable drug interaction prediction <i>via</i> dual-stage attention and Bayesian calibration with active learning. [PDF]

PeerJ Comput Sci
Li R, Zhang Y, Sun H, Lin S, Jia G, Fang Y, Zhang C, Song X, Zhao J, Hu L, Yuan Y, Mao X, Li J, Kaushik A, An D, Wei D.   +15 more
europepmc   +1 more source

Remarks on quasi-Frobenius rings

Illinois Journal of Mathematics, 1958
openaire   +3 more sources

Introduction to correlation networks: Interdisciplinary approaches beyond thresholding. [PDF]

Phys Rep
Masuda N, Boyd ZM, Garlaschelli D, Mucha PJ.   +3 more
europepmc   +1 more source

Molecular dynamics as a tool for unveiling protein-like folding behavior in urethane-based macromolecules: the effect of chain length on the secondary structure of oligourethanes.

Polym Chem
Witruk K, Njoku S, Castellanos E, Szweda R, Andruniów T.   +4 more
europepmc   +1 more source

Multistate Density Functional Theory: Theory, Methods, and Applications. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Lu Y, Gao J.
europepmc   +1 more source