نتائج البحث

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

• Authors : Gerardo Raggi; Ignacio Fernández Galván; Roland Lindh

Subjects: Hyperparameter; 010304 chemical physics; Computer science

• Source: Journal of Chemical Theory and Computation

تفاصيل العنوان

An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra

• Authors : Henning Henschel; David van der Spoel

Subjects: Physics; 0303 health sciences; Letter

• Source: The Journal of Physical Chemistry Letters

تفاصيل العنوان

Nonstatistical behavior of the photoionization of spin–orbit doublets

• Authors : Maria Luiza M. Rocco; Gildas Goldsztejn; Renaud Guillemin ...

Subjects: Physics; [PHYS]Physics [physics]; Branching fraction

• Source: Journal of Physics B: Atomic, Molecular and Optical PhysicsJournal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2021, 54 (8), pp.085001. ⟨10.1088/1361-6455/abef51⟩

تفاصيل العنوان

Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches

• Authors : Bert L. de Groot; Yuriy Khalak; Ahmet Yildirim

Subjects: Binding free energy; Plasma protein binding; 010402 general chemistry

• Source: Communications ChemistryCommunications Chemistry, Vol 4, Iss 1, Pp 1-13 (2021)

تفاصيل العنوان

Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods

• Authors : Yuan Xu; Ran Friedman; Wei Wu

Subjects: Physics; Fysikalisk kemi; 010304 chemical physics

تفاصيل العنوان

Breaking inversion symmetry by protonation : experimental and theoretical NEXAFS study of the diazynium ion, N2H+

• Authors : Weijie Hua; Vincenzo Carravetta; Rebecka Lindblad

Subjects: Physics; Absorption spectroscopy; General Physics and Astronomy

تفاصيل العنوان

Charge State Dependence of Amino Acid Propensity at Water Surface: Mechanisms Elucidated by Molecular Dynamics Simulations

• Authors : Carl Caleman; Malin Wohlert; Geethanjali Gopakumar

Subjects: chemistry.chemical_classification; Fysikalisk kemi; 010304 chemical physics

• Source: The journal of physical chemistry / A 125(22), 4705-4714 (2021). doi:10.1021/acs.jpca.0c10963The Journal of Physical Chemistry. a

تفاصيل العنوان

Machine Learning Inference of Molecular Dipole Moment in Liquid Water

• Authors : Chao Zhang; Lisanne Knijff

Subjects: Materialkemi; FOS: Physical sciences; Formal charge

• Source: Machine Learning: Science and Technology

تفاصيل العنوان

Structure-activity correlation of Ti2CT2 MXenes for C-H activation

• Authors : Jonas Björk; Kaifeng Niu; Johanna Rosen

Subjects: Structure activity correlation; Hydrogen; Chemistry

تفاصيل العنوان

On the role of symmetry in XDW-CASPT2

• Authors : Stefano Battaglia; Roland Lindh

Subjects: Coupling; 010304 chemical physics; Computer science

تفاصيل العنوان