Results 151 to 160 of about 71,384 (267)

Cavity Born-Oppenheimer Coupled Cluster Theory: Toward Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime. [PDF]

J Chem Theory Comput
Fischer EW.
europepmc   +1 more source

Controlling Heterogeneous Catalysis With Subsurface Oxygen

Angewandte Chemie International Edition, EarlyView.
During CO oxidation on rhodium surfaces, the reaction dynamics are markedly altered in the presence of subsurface oxygen. Subsurface oxygen stabilizes the nascent physisorbed CO2 formed after the surface reaction, allowing it to become transiently trapped and thermalize with the surface.
Arved C. Dorst, Zhikai Jiang, Maxwell Gillum, Rasika E. A. Dissanayake, Bin Jiang, Daniel R. Killelea, Tim Schäfer   +6 more
wiley   +1 more source

Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs. [PDF]

J Phys Chem Lett
Faruque MO, Limbu DK, London N, Momeni MR.   +3 more
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

Acquiring Focus on Paramagnetic Single-Atom Sites with Fast Magic-Angle Spinning NMR. [PDF]

J Am Chem Soc
Mylonas-Margaritis I, Huang Z, Hedin N, Jaworski A.   +3 more
europepmc   +1 more source

Unlocking azobenzene isomerization mechanisms <i>via</i> an LLM agent-driven workflow integrating simulation, experiment, and machine learning. [PDF]

Chem Sci
Shen Y, Wang L, Huang Y, Zhang X, Huang M, Li H, He J, Cai A, Wang Y, Smith PES, Jiang J, Zhu Z, Chen L.   +12 more
europepmc   +1 more source

Determination of Magnetic Anisotropy Tensors in Actinide Complexes Using Torque Magnetometry: A U(IV) Case Study. [PDF]

J Am Chem Soc
Tacconi L, Adebayo V, Chelazzi L, Berthon C, Bolvin H, Perfetti M.   +5 more
europepmc   +1 more source

Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations. [PDF]

J Chem Theory Comput
Červinka C.
europepmc   +1 more source

Surface Properties of CeB6 and Challenges in Surface Preparation Revealed by Scanning Tunneling Microscopy

Advanced Physics Research, EarlyView.
The investigation of the Kondo lattice system CeB6${\rm CeB}_6$ by highly surface sensitive techniques is hampered by difficulties in preparing well‐ordered, atomically flat surfaces. The richness of possible surface terminations and their impact on spectroscopic STM results are discussed.
M. Victoria Ale Crivillero, Priscila F. S. Rosa, Zachary Fisk, Ulrich K. Rößler, Steffen Wirth   +4 more
wiley   +1 more source

What is the Diatomic Molecule with the Largest Dipole Moment? [PDF]

ACS Omega
Elhalawani A, Shi R, Londoño M, Tomza M, Pérez-Ríos J.   +4 more
europepmc   +1 more source