Results 181 to 190 of about 59,909 (247)

Probing Composition Effects on the Intrinsic Energetics of Proton Transfer in Binary (HCl)m(H2O)n Clusters

ChemPhysChem, Volume 27, Issue 8, 28 April 2026.
This work examines the effects on intrinsic energetics as the composition of finite (HCl)m(H2O)n cluster families containing at least one water molecule is changed at the molecular level, where m ≥ 2 and m + n = 4 − 6, and the associated (Cl−)x(H3O+)x(HCl)m−x(H2O)n−x clusters resulting from the dissociation of x HCl fragments via proton transfer (PT ...
Max R. Tucker, Sarah N. Arradondo, Olivia M. Longsworth, George C. Shields, Gregory S. Tschumper   +4 more
wiley   +1 more source

Automatic Identification and Visualization of Reaction Mechanisms Contained within Direct Dynamics Simulations. [PDF]

ACS Omega
Kobulnicky T, Boafo E, Barnes GL.
europepmc   +1 more source

A Shape Optimization Approach for Inferring Sources of Volcano Ground Deformation

Geophysical Research Letters, Volume 53, Issue 7, 16 April 2026.
Abstract One of the main goals of volcano geodesy is to improve the understanding of how an increase in pressure related to magma accumulation causes ground deformation in order to evaluate volcanic unrest. The inversion methods used for this purpose rely on a parametrization of the shape of the crustal volume in which pressure changes due to magma ...
Théo Perrot, Freysteinn Sigmundsson, Charles Dapogny   +2 more
wiley   +1 more source

Generalization of finger-joint kinematics for cleaning tasks. [PDF]

Front Robot AI
Pham C, Tauscher JP, Groth C, Steil JJ.
europepmc   +1 more source

Computational and Spectroscopic Insights Into the Rice Bran Derived Glu‐Gln‐Arg‐Pro‐Arg Pentapeptide as an Anticancer Agent: A DFT, Molecular Docking, and Molecular Dynamics Study

International Journal of Quantum Chemistry, Volume 126, Issue 8, April 15, 2026.
Rice bran–derived neutral EQRPR (L‐Glu‐L‐Gln‐L‐Arg‐L‐Pro‐L‐Arg) pentapeptide was structurally and biologically characterized using DFT calculations, vibrational spectroscopy, molecular docking, and molecular dynamics simulations. The DFT/wb97xd/6–31++G(d,p) level of theory showed the best agreement with the experimental spectra.
Gozde Yilmaz, Sefa Celik, Aysen E. Ozel, Sevim Akyuz   +3 more
wiley   +1 more source

Higher Algebraic K-Theory of Causality. [PDF]

Entropy (Basel)
Mahadevan S.
europepmc   +1 more source

Average distance between the processors of biswapped networks. [PDF]

Sci Rep
Prabhu S, Anitha M, Vidyarth NH, Manuel P.   +3 more
europepmc   +1 more source

Complexity and psychopathology: from mechanistic science to a physical understanding of the mental conditions based on chaos and complexity. [PDF]

Front Psychiatry
Abramov DM.
europepmc   +1 more source

Hyper-Zagreb index in fuzzy environment and its application. [PDF]

Heliyon
Islam SR, Mohsin BB, Pal M.
europepmc   +1 more source

Fuzzy and crisp computational analysis of certain graphs structures via machine learning techniques. [PDF]

Sci Rep
Mufti ZS, AlQadi H, Tabraiz A, Hanif MF, Fiidow MA.   +4 more
europepmc   +1 more source