Results 141 to 150 of about 2,000 (208)

Local-Density Correlation Functional from the Force-Balance Equation. [PDF]

J Phys Chem A
Tancogne-Dejean N, Penz M, Ruggenthaler M, Rubio A.   +3 more
europepmc   +1 more source

apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods. [PDF]

J Chem Phys
Prasad S, Aviat F, Gonzales JE, Brooks BR.   +3 more
europepmc   +1 more source

Dynamic disordering in discrete states: Disconnected hopping boosts anharmonicity in CuInP₂S₆. [PDF]

Sci Adv
Wang B, Yan H, Huang J, Yan X, Huan C, Lischner J, Ke Q, Cai Y.   +7 more
europepmc   +1 more source

Phase Separation in Complex Mixtures with Many Components: Analytical Expressions for Spinodal Manifolds. [PDF]

ACS Omega
Bot A, van der Linden E, Venema P.
europepmc   +1 more source

Global preventive feedback of powerful radio jets on galaxy formation. [PDF]

Proc Natl Acad Sci U S A
Cen R.
europepmc   +1 more source

Computational Mechanics Model to Evaluate the Structural Maintenance of Catenated Hydrogen-Bonded Organic Frameworks. [PDF]

Small
Goh B, Choi J.
europepmc   +1 more source

Imaging the Rovibrational Ground State of the Helium-Neon Dimers ⁴He²⁰Ne and ⁴He²²Ne. [PDF]

J Phys Chem Lett
Kruse J, Schröder J, Blume D, Dörner R, Kunitski M.   +4 more
europepmc   +1 more source

Unveiling sodium storage mechanisms in hard carbon <i>via</i> machine learning-driven simulations integrated with accurate site occupation identification. [PDF]

Chem Sci
Wang Z, Shi G, Wang G, Wang M, Ding F, Wang X.   +5 more
europepmc   +1 more source

Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning. [PDF]

NPJ Comput Mater
Sharma A, Sanvito S.
europepmc   +1 more source

Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning. [PDF]

NPJ Comput Mater
Radova M, Stark WG, Allen CS, Maurer RJ, Bartók AP.   +4 more
europepmc   +1 more source