Results 81 to 90 of about 11,353 (143)

Machine learning in chemistry. [PDF]

Proc Natl Acad Sci U S A
Debenedetti PG, de Pablo JJ, Schatz GC.
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

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

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

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

Complex soliton wave patterns of Gross-Pitaevskii systems: application in quantum and optical engineering. [PDF]

Sci Rep
Bilal M, Alawaideh YM, Rehman SU, Popa IL, Al-Khamiseh BM, Ghannam H.   +5 more
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

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

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

Generative modeling enables molecular structure retrieval from Coulomb explosion imaging. [PDF]

Nat Commun
Li X, Jahnke T, Boll R, Han J, Xu M, Meyer M, Piancastelli MN, Rolles D, Rudenko A, Trinter F, Wolf TJA, Thayer JB, Cryan JP, Ermon S, Ho PJ.   +14 more
europepmc   +1 more source