Results 161 to 170 of about 15,459,849 (275)

A unified machine-learning framework for ab initio multiscale modeling of liquids. [PDF]

Proc Natl Acad Sci U S A
Bui AT, Cox SJ.
europepmc   +1 more source

A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Yamaguchi, Yukio; Osamura, Yoshihiro; Goddard, John D.; Schaefer, Henry F. III) [PDF]

Journal of Chemical Education, 1995
openaire   +1 more source

Insights into the Degradation Mechanism of Aqueous LiMn2O4–Cathode Interfaces by Computational Vibrational Spectroscopy

Angewandte Chemie, EarlyView.
LiMn2O4${\rm LiMn}_2{\rm O}_4$ is of high interest for sustainable energy storage and conversion. Its mixed‐valence Mn3+${\rm Mn}^{3+}$/Mn4+${\text{Mn}}^{4+}$ structure drives site‐specific behavior at aqueous interfaces, featuring proton‐generating Mn4+${\text{Mn}}^{4+}$ centers and electron‐rich Mn3+${\rm Mn}^{3+}$ sites that render the surrounding ...
K. Nikolas Lausch, Redouan El Haouari, Philipp Schienbein, Jörg Behler   +3 more
wiley   +2 more sources

Ligands, orbitals, and applications across the f-block. [PDF]

Commun Chem
Goodwin CAP.
europepmc   +1 more source

Strong field spectroscopy of many-body interactions in solids. [PDF]

Nat Commun
Korolev V, Lettau T, Krishna V, Croy A, Thümmler M, Zürch M, Spielmann C, Wächtler M, Peschel U, Gräfe S, Soavi G, Kartashov D.   +11 more
europepmc   +1 more source

From Atoms to Reactors: A Critical Review of a Decade of Machine Learning in Heterogeneous Catalysis (2017–2026)

Angewandte Chemie, EarlyView.
Machine learning has digitalized heterogeneous catalysis from the top of the length scale downward: prediction at the atom and the material is now mature, yet the reactor and the process remain the open frontier. This critical review traces a decade of progress across the full catalytic value chain and asks where the next decade of impact must be won ...
Rafael Larraz, Avelino Corma
wiley   +2 more sources

Raman relaxation in Yb(iii) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure. [PDF]

Chem Sci
Sansone G, Mariano LA, Carretta S, Santini P, Lunghi A.   +4 more
europepmc   +1 more source

Direct Observation of Radical‐Mediated Oxide‐to‐Alloy Transformation in Solution Under Pulsed Laser Irradiation

Angewandte Chemie, EarlyView.
Time‐resolved in situ x‐ray absorption spectroscopy and DFTB‐based molecular dynamics simulations identify direct hydrogen atom transfer from ethanol to lattice oxygen as the elementary step of laser‐driven reduction in NiCo2O4. While this transfer is facile, the subsequent release of lattice oxygen is entropy‐driven and becomes accessible only at ...
Woo Hyeok Kim, Sieon Jung, Ahreum Min, Raja Arumugam Senthil, Juhyeon Park, Wonil Seo, Seung Yeon Choi, Junu Bae, Cheolhee Yang, In‐hui Hwang, Joonghan Kim, Tae Wu Kim, Myong Yong Choi   +12 more
wiley   +2 more sources

DragonBall: A Suite for Vibrational Spectroscopy with Classical Trajectories. [PDF]

J Phys Chem A
Mandelli G, Famulari A, Cavallotti C, Garashchuk S, Botti G.   +4 more
europepmc   +1 more source

Benchmark MRCI Study of Halogen Oxides: Potential Energy Surfaces and Spectroscopic Constants for X₂, XO, and X₂O (X = F, Cl, Br). [PDF]

Molecules
Selmi I, Bejaoui M, Dhiflaoui J, Jasik P, Sienkiewicz JE, Berriche H.   +5 more
europepmc   +1 more source