Results 81 to 90 of about 5,356 (146)

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-Based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

ACS Omega, 2020
Charly Empereur-Mot, Luca Pesce, Giovanni Doni, Davide Bochicchio, Riccardo Capelli, Claudio Perego, Giovanni M. Pavan   +6 more
doaj   +1 more source

Strong Coupling Quantum Electrodynamics Hartree-Fock Response Theory. [PDF]

J Phys Chem A
Castagnola M, Riso RR, El Moutaoukal Y, Ronca E, Koch H.   +4 more
europepmc   +1 more source

Universal Latent Representation in Finite Ring Continuum. [PDF]

Entropy (Basel)
Akhtman Y.
europepmc   +1 more source

Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT. [PDF]

J Chem Theory Comput
Li S, Chai JD.
europepmc   +1 more source

Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response. [PDF]

J Chem Theory Comput
von Buchwald TJ, Kjellgren ER, Kongsted J, Sauer SPA, Coriani S, Ziems KM.   +5 more
europepmc   +1 more source

Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems. [PDF]

J Chem Theory Comput
Sun W, van der Heide T, Vuong VQ, Frauenheim T, Sentef MA, Aradi B, Lien-Medrano CR.   +6 more
europepmc   +1 more source

Accelerated Free Energy Estimation in <i>Ab Initio</i> Path Integral Monte Carlo Simulations. [PDF]

J Phys Chem Lett
Svensson P, Kalkavouras F, Hernandez Acosta U, Moldabekov ZA, Tolias P, Vorberger J, Dornheim T.   +6 more
europepmc   +1 more source

Effective Quantum Theory of EXAFS in a Dissipative Liquid-Phase Medium. [PDF]

J Phys Chem B
Bai M, Santra R, Son SK, Kirchberg H, Thorwart M.   +4 more
europepmc   +1 more source

Mechanisms of Barium Sulfate Dissolution through the Lens of Kinetic Monte Carlo Simulations. [PDF]

ACS Omega
Trofimov N, Luttge A, Kurganskaya I.
europepmc   +1 more source

Assessing Complexity in Physiological Systems Through Biomedical Signals Analysis II. [PDF]

Entropy (Basel)
Castiglioni P, Faes L, Valenza G, Faini A.   +3 more
europepmc   +1 more source