Results 181 to 190 of about 205,731 (294)

Impact of correlations on nuclear binding energies: Ab initio calculations of singly and doubly open-shell nuclei. [PDF]

Eur Phys J A Hadron Nucl
Scalesi A, Duguet T, Demol P, Frosini M, Somà V, Tichai A.   +5 more
europepmc   +1 more source

Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2

Advanced Science, EarlyView.
Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim, Wonjae Ko, Byoung‐Hoon Lee, Sanghoon Kim, Yun Do Kim, Hyunsoo Ahn, Yoon Jung, Chan Woo Lee, Kug‐Seung Lee, Eunhee Gong, Junho Lee, Minho Kim, Taeghwan Hyeon, Su‐Il In   +13 more
wiley   +1 more source

Production of Ultracold XOH (X = Ca, Sr, Ba) Molecules by Direct Laser Cooling: A Theoretical Study Based on Accurate Ab Initio Calculations. [PDF]

Molecules
Wei J, Li P, Wu J, Li Y, Liu W, Fu Y, Ma J.   +6 more
europepmc   +1 more source

Capturing Free-Radical Polymerization by Synergetic Ab Initio Calculations and Topological Reactive Molecular Dynamics. [PDF]

Macromolecules, 2022
Monteferrante M, Tiribocchi A, Succi S, Pisignano D, Lauricella M.   +4 more
europepmc   +1 more source

Beyond the Edge: Basal‐Plane Defects as the Dominant Catalytic Sites in Sulfur‐Doped Graphene

Advanced Science, EarlyView.
Identification of basal‐plane sites in sulfur‐doped graphene challenges the conventional edge‐focused catalytic picture. Sulfur dopants together with inevitable oxygen‐containing groups modulate local charge and spin distributions, enhancing lithium binding and activating ORR/NRR intermediates.
Xuanhao Yuan, Chenhui Wang, Hui Hu, Hao Cui, Yan Li, Chengxin Wang   +5 more
wiley   +1 more source

Synergy of Experiment and Broadened Exploration of Ab Initio Calculations for Understanding of Lanthanide-Pentacyanidocobaltate Molecular Nanomagnets and Their Optical Properties. [PDF]

Inorg Chem
Zychowicz M, Dzielak H, Rzepiela J, Chorazy S.   +3 more
europepmc   +1 more source

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys. [PDF]

ACS Omega, 2020
Cao Long V, Duong Quoc V, Nguyen Trong D.   +2 more
europepmc   +1 more source

Diffusion–Model–Driven Discovery of Ferroelectrics for Photocurrent Applications

Advanced Science, EarlyView.
We developed a diffusion model–based generative AI and high‐throughput screening framework that accelerates the discovery of photovoltaic ferroelectrics. By coupling AI driven crystal generation with machine learning and DFT screening, we identified Ca3P2 and LiCdP as new ferroelectric materials exhibiting strong polarization, feasible switching ...
Byung Chul Yeo, Hyun‐Jae Lee, Sungwoo Kang, Jung‐Hoon Lee   +3 more
wiley   +1 more source

Studying the Hemibond: High-Level <i>Ab Initio</i> Calculations on Complexes of Atomic Fluorine with Halogenated Organic Molecules. [PDF]

J Phys Chem A
Bucher G.
europepmc   +1 more source

Adsorption and Dissociation of Ni(acac)₂ on Iron by Ab Initio Calculations. [PDF]

J Phys Chem A, 2020
Corsini C, Peeters S, Righi MC.
europepmc   +1 more source