Results 251 to 260 of about 6,241,670 (306)

Nuclear-Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime. [PDF]

J Chem Theory Comput
Paenurk E, Yoo JM, Hammes-Schiffer S.
europepmc   +1 more source

Progressive Dehydrogenation of LiNH₂ Materials on Ru(0001) Based on ab initio Interface Models. [PDF]

J Comput Chem
Dorival J, Delmas J, Loffreda D.
europepmc   +1 more source

Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes. [PDF]

Sci Rep
Edward EI, Chukwudubem CI, Edim MM, Runde M, Charlie DE, Bassey F.   +5 more
europepmc   +1 more source

More Converged, Less Accurate? Reassessing Standard Choices for Ab Initio Water Using Machine Learning Potentials. [PDF]

J Phys Chem B
Beck H, Marsalek O.
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Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer Detection. [PDF]

J Comput Chem
Nguyen LTT, Larsson ED, Niklasson KMF, Wieduwilt EK, Hedegård ED.   +4 more
europepmc   +1 more source

Quantum chemical profiling of the electronic structure and hydrolytic stability of modified ribonucleosides.

Phys Chem Chem Phys
Kojasoy V, Raines RT.
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Trajectory-Dependent Electronic Stopping in Simulations of Self-Ion Ranges in Elemental Semiconductors

Nuñez-Palacio R, Kiely G, Tamm A, Sand A.   +3 more
europepmc   +1 more source