Results 101 to 110 of about 719,189 (158)

Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity. [PDF]

J Am Chem Soc
Weight BM, Rury AS, Shao Y, Huo P.
europepmc   +1 more source

<i>Ab Initio</i> Insights into the Interfacial Interactions of Emerging Two-Dimensional Nanomaterials with C‑A-S‑H Geopolymer Matrices. [PDF]

ACS Omega
Lo R, Misra A, Jayaramulu K.
europepmc   +1 more source

Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time! [PDF]

J Am Chem Soc
Nielsen MM, Wagen CC, Gomes LA, Tantillo DJ, Lopez SA, Jacobsen EN.   +5 more
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

<i>Ab initio</i> insights into hydrogen-rich polynuclear non-metallic superalkali cations. [PDF]

Front Chem
Srivastava AK.
europepmc   +1 more source

Direct Ab Initio Simulation of the Synthesis of BaZrO₃ and the Microstructure Impacts on Proton Transport. [PDF]

ACS Nano
Bunting RJ, Paul R, Rampal N, Wood BC, Ogitsu T, Varley JB, Pham TA.   +6 more
europepmc   +1 more source

Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale Ab Initio Calculations. [PDF]

J Chem Theory Comput
Liang Q, Yang J.
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.
europepmc   +1 more source

Universal Interatomic Potentials as Configuration-Space Generators for One-Shot and Iterative Fine-Tuning of Ab Initio-Accurate Material-Specific Models. [PDF]

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

Uncovering the Phase and Surface Stability of New Aluminoferrite C₄AM (M = Sc-Zn): Ab Initio Calculations. [PDF]

Chemphyschem
Wan J, Zhang Z, Liu B, Li W, Li N.
europepmc   +1 more source