Results 121 to 130 of about 11,792 (181)

Machine learning in chemistry. [PDF]

Proc Natl Acad Sci U S A
Debenedetti PG, de Pablo JJ, Schatz GC.
europepmc   +1 more source

Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F^- along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries. [PDF]

ACS Omega
Bahena-Méndez CE, Saint-Martin H, McCabe C, Guevara-Vela JM, Rocha-Rinza T.   +4 more
europepmc   +1 more source

Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning. [PDF]

J Chem Theory Comput
Calcagno F, Serfilippi L, Franceschelli G, Garavelli M, Musolesi M, Rivalta I.   +5 more
europepmc   +1 more source

Photochemistry of an Anti-Bredt Olefin through the Lens of Multistate Multireference Quantum Chemistry. [PDF]

J Am Chem Soc
Bezabih MS, Sacchetta F, Blanco-González A, Olivucci M.   +3 more
europepmc   +1 more source

Special Issue: "Advanced Research on Molecular Modeling of Protein Structure and Functions". [PDF]

Int J Mol Sci
Khrenova MG.
europepmc   +1 more source

Optical Anisotropy as a Probe of Proton Ordering at Ice Surfaces. [PDF]

J Chem Theory Comput
Muroni A, Pan D, Govoni M, Kupchak I, Pulci O.   +4 more
europepmc   +1 more source

Self-organisation of complex dynamical systems: from synergetics to neuromorphic systems. [PDF]

Front Netw Physiol
Mainzer K.
europepmc   +1 more source

Untangling the Reaction Mechanism of the Polysaccharide Lyase PL42 Using QM/MM Metadynamics Simulations. [PDF]

J Chem Inf Model
Alonso-Gil S, Kondo T, Fushinobu S, Sánchez-Murcia PA.   +3 more
europepmc   +1 more source