Results 131 to 140 of about 719,189 (158)

Subspace Method of Moments for <i>Ab Initio</i> 3-D Single Particle Cryo-EM Reconstruction. [PDF]

SIAM J Imaging Sci
Hoskins J, Khoo Y, Mickelin O, Singer A, Wang Y.   +4 more
europepmc   +1 more source

Mixed-Precision <i>Ab Initio</i> Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic. [PDF]

J Chem Theory Comput
Brower C, Rodriguez Bernabeu S, Hammond J, Gunnels J, Xantheas SS, Ganahl M, Menczer A, Legeza Ö.   +7 more
europepmc   +1 more source

Insights into the Reactivity of Brookite TiO₂ Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations. [PDF]

ACS Catal
Agosta L, Zollo G, Selloni A.
europepmc   +1 more source

Unraveling Charge and Energy Transfer in a Singlet Fission Donor-Acceptor Complex: An <i>Ab Initio</i> Quantum Dynamical Study. [PDF]

J Chem Theory Comput
Thalmann KS, Coto PB, Thoss M.
europepmc   +1 more source

Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective. [PDF]

NPJ Comput Mater
Cen YJ, Wieser S, Madsen GKH, Carrete J.
europepmc   +1 more source

Raman Spectra and Thermal Conductivity of TiAlB, VAlB, CrAlB: An Ab Initio Study. [PDF]

ACS Omega
Wang S, Chen L, Song J.
europepmc   +1 more source

An <i>ab initio</i> study and machine learning framework to capture the motional effects in solid-state NMR of lithium-ion conductors.

J Mater Chem A Mater
Zelin B, Poletayev AD, Davison E, Rees GJ, Payne BT, Bruce PG, Islam MS, Islam MS, Yates JR.   +8 more
europepmc   +1 more source

<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide.

Chem Soc Rev
Chilton NF.
europepmc   +1 more source

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The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems

Accounts of Chemical Research, 2002
Michele Parrinello, Ursula Röthlisberger, Paolo Carloni   +2 more
exaly  

Ab initio calculations of mechanical properties: Methods and applications

Progress in Materials Science, 2015
Mojmir Sob, Jaroslav Pokluda, Miroslav Cerny   +2 more
exaly