Results 141 to 150 of about 3,042,023 (186)

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

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

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

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

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

Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field. [PDF]

J Phys Chem B
Camposano AVC, Nordhagen EM, Sveinsson HA, Malthe-So Renssen A.   +3 more
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

Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications. [PDF]

J Comput Chem
Penz A, Gamper J, Gallmetzer JM, Purtscher FRS, Hofer TS.   +4 more
europepmc   +1 more source

Critical structural perturbations of ribozyme active sites induced by 2'-O-methylation commonly used in structural studies. [PDF]

Nucleic Acids Res
Forget S, Stirnemann G.
europepmc   +1 more source

Accelerating SCF Orbital Optimization with S-GEK/RVO: Efficient Subspace Compression and Robust Convergence. [PDF]

J Chem Theory Comput
Fdez Galván I, Weßling D, Lindh R.
europepmc   +1 more source