Results 71 to 80 of about 1,095 (107)

Learning potential energy surfaces of hydrogen atom transfer reactions in peptides.

Digit Discov
Neubert M, Reiser P, Gräter F, Friederich P.   +3 more
europepmc   +1 more source

Development of an atomic cluster expansion potential for iron and its oxides. [PDF]

NPJ Comput Mater
Bienvenu B, Todorova M, Neugebauer J, Raabe D, Mrovec M, Lysogorskiy Y, Drautz R.   +6 more
europepmc   +1 more source

Physically Consistent Self-Diffusion Coefficient Calculation with Molecular Dynamics and Symbolic Regression. [PDF]

Int J Mol Sci
Angelis D, Georgakopoulos C, Sofos F, Karakasidis TE.   +3 more
europepmc   +1 more source

Strong Proton-Phonon Coupling Drives Fast Ion Transport in Perovskites. [PDF]

Adv Sci (Weinh)
Rulev A, Nagasawa N, Wang H, Pomjakushin V, Kunz M, Yoda Y, Cramer SP, Chen Q, Braun A.   +8 more
europepmc   +1 more source

Integrated AI and DFT: A Revolutionary Computational Breakthrough for Microwave-Absorbing Materials Design. [PDF]

Adv Sci (Weinh)
Hui S, Deng L, Zhang L, Shen H, Chen Q, Wu H.   +5 more
europepmc   +1 more source

Deciphering Surface-Localized Structure of Nanodiamonds. [PDF]

Nanomaterials (Basel)
Ma L, He Z, Chen K, Li H, Wu Y, Ye J, Hou H, Rong J, Yu X.   +8 more
europepmc   +1 more source

First-principles study of lead-free A₃InX₆ (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties. [PDF]

RSC Adv
Rafiu R, Hasan MS, Apon IA, Rahman MA, Benghanem M, Alsuhaibani AM, Refat MS, Elboughdiri N.   +7 more
europepmc   +1 more source

Accelerating the Structure Exploration of Diverse Bi-Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization. [PDF]

Chemphyschem
Vangheluwe R, Clavaguéra C, Truong MT, Domin D, Pham HC, Marinica MC, Van-Oanh NT.   +6 more
europepmc   +1 more source

X-ray absorption spectroscopy of scandium oxide polymorphs. [PDF]

RSC Adv
Duarte-Ruiz D, Saßnick HD, Ferreira De Araujo FM, Gentzmann M, Huthwelker T, Cocchi C.   +5 more
europepmc   +1 more source

A benchmark study of force fields implemented in CSD software. [PDF]

Struct Chem
Hunnisett LM, Sacchi P, Maloney AGP.
europepmc   +1 more source