Results 111 to 120 of about 719,189 (158)

Comparative study of the structural and optoelectronic properties of covalently bonded T-graphene-like bilayer nanoflakes: an <i>ab initio</i> investigation. [PDF]

RSC Adv
Talha A, Mou MF, Rahman P, Al Roman A, Roy D, Ahmed MT.   +5 more
europepmc   +1 more source

UV Response of the Green Fluorescent Protein Chromophore: Insights from Ab Initio Nonadiabatic Simulations. [PDF]

J Phys Chem Lett
Thongyod W, Lu T, Bai Y, Punwong C, Glover WJ.   +4 more
europepmc   +1 more source

<i>Ab initio</i> word recognition in infant- and adult-directed continuous speech. [PDF]

Appl Psycholinguist
Holzen KV, Newman RS.
europepmc   +1 more source

Correction to "Designing Novel InhA Inhibitors for Antituberculosis Agents Using ab Initio Fragment Molecular Orbital Calculations". [PDF]

ACS Omega
Pornprom T, Pakamwong B, Sukchit D, Yuguchi M, Nagura Y, Sabishiro H, Chimura N, Punkvang A, Thongdee P, Suttisintong K, Kittakoop P, Kurita N, Pungpo P.   +12 more
europepmc   +1 more source

Quantum Chemical Tailoring of Donor-Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations. [PDF]

Int J Mol Sci
Nadeem S, Khan MU, Szeleszczuk Ł, Pisklak DM, Gackowski M, Knani S, Ayari N.   +6 more
europepmc   +1 more source

A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules. [PDF]

Sci Adv
Lunghi A.
europepmc   +1 more source

Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations. [PDF]

J Chem Theory Comput
Stan-Bernhardt A, Pellizzoni P, Borgwardt K, Ochsenfeld C.   +3 more
europepmc   +1 more source

Fine-Tuning Unifies Foundational Machine-Learned Interatomic Potential Architectures at <i>ab initio</i> Accuracy. [PDF]

J Phys Chem Lett
Hänseroth J, Flötotto A, Qaisrani MN, Dreßler C.   +3 more
europepmc   +1 more source

Fluorination Effects in Hexagonal XY (X, Y = C, Ge, Si, Sn; X ≠ Y) Monolayers and vdW Heterostructures: Insights from <i>Ab Initio</i> Calculations. [PDF]

ACS Omega
Pontes RB, Kuritza DP, Barbosa R, Padilha JE.   +3 more
europepmc   +1 more source