Results 201 to 210 of about 15,459,849 (275)

Experimental realization of the topologically nontrivial phase in monolayer Si₂Te₂. [PDF]

Nat Commun
Huang X, Zhao L, Xiong R, Li W, Wang BT, Sa B, Bode M.   +6 more
europepmc   +1 more source

Determination and Recovery of Spin‐States for a High‐Spin and a Spin‐Crossover Complex by Means of X‐Ray Wavefunction Refinement

Chemistry – A European Journal, EarlyView.
The determination of spin‐states by methods like Hirshfeld atom refinement is a promising development in the field of quantum crystallography. To this end, we present x‐ray wavefunction refinement as a next step in this process, identifying the spin and translating it into a physical wavefunction.
Johannes Bartusel, Daniel Brüx, Christoph Hennig, Florian Kleemiss   +3 more
wiley   +1 more source

More Converged, Less Accurate? Reassessing Standard Choices for Ab Initio Water Using Machine Learning Potentials. [PDF]

J Phys Chem B
Beck H, Marsalek O.
europepmc   +1 more source

Vibrational Circular Dichroism Spectra of 2,5‐Diaminoterephtalate Macrocycles Reveal Distant Vibrational Exciton Coupling

Chemistry – A European Journal, EarlyView.
The energy level diagrams for the ν(C═O) and the δ(N─H) vibrations, resulting of combining in‐phase and out‐of‐phase modes on the basis of their local symmetries, was built by applying the exciton coupling theory to a new class of chiral macrocycles, based on the 2,5‐diaminoterephthalate scaffold.
Samara Medina, Krzysztof Nowak, Marek Grzybowski, Juan Casado, Francisco J. Ramírez   +4 more
wiley   +1 more source

Mechanistic Insights Into Luminol Chemiexcitation: The Role of the Amide Carbonyls

Chemistry – A European Journal, EarlyView.
By means of quantum‐chemical calculations, we demonstrate that the 1,2‐dioxin ring forms following nitrogen release from parent luminol. We also identify alkoxide groups derived from the amide carbonyls of luminol as key enhancers of the chemiexcitation yield.
Juliana Cuéllar‐Zuquin, Héctor Vila‐Cervera, Angelo Giussani, Daniel Roca‐Sanjuán   +3 more
wiley   +1 more source

Isomer-specific excitation of formic acid in collisions with helium atoms.

Phys Chem Chem Phys
Sogomonyan K, Veselinova-Marinova A, Lique F, Loreau J.   +3 more
europepmc   +1 more source

Hidden in Plain Sight: Aromaticity of Hexagonal Boron Nitride

Chemistry – A European Journal, EarlyView.
How apt is the nickname “white graphene” for hexagonal boron nitride (hBN)? Although graphene's aromaticity is well established, it is not known if hBN is aromatic. In this work, hBN's aromaticity is probed using magnetic and energetic criteria. Group‐theoretic considerations and magnetically induced current density maps are used to further reveal the ...
Suryakanti Debata, Sai Krishna Narayanan, Pratibha Dev   +2 more
wiley   +1 more source

Bottom-up synthesis of molecular nanodiamond from nanographene. [PDF]

Nature
Liang J, Ender CP, Forero-Martinez NC, Batatia I, Liu J, Yang X, Brouwer RG, Kazak L, Blinder R, Cancellara L, Tarakina NV, Liu Y, Eklund T, Sinha M, Köster S, Bhat S, Rohmann F, Tangemann A, Gallo KL, Berger R, Farla R, Kubanek A, Amann-Winkel K, Wagner M, Jelezko F, Müllen K, Csányi G, Cortes-Huerto R, Wu Y, Weil T.   +29 more
europepmc   +1 more source

Accelerating SCF Convergence Through Equivariant Density‐Matrix Learning and Analytic Refinement

Chemistry – A European Journal, EarlyView.
Machine learning predicts physically consistent one‐electron reduced density matrices that provide efficient initial guesses for self‐consistent field calculations. Across diverse molecular systems, this warm‐start strategy reduces the required self‐consistent‐field (SCF) iterations by up to 80% while preserving converged energies and atomic forces ...
Zuriel Y. Yescas‐Ramos, Andrés Álvarez‐García, Huziel E. Sauceda   +2 more
wiley   +1 more source

Multiconfigurational nature of the chemical bond in beryllium molecule. [PDF]

J Mol Model
Sütay B.
europepmc   +1 more source