Rationalizing accurate structure prediction in the meta-GGA SCAN functional

JH Yang, DA Kitchaev, G Ceder - Physical Review B, 2019 - APS
The ability of first-principles computational methods to reproduce ground-state crystal
structure selection is key to their application in the discovery of new materials, and yet …

Simultaneous Activation of CH4 and CO2 for Concerted C–C Coupling at Oxide–Oxide Interfaces

Y Zhao, H Wang, J Han, X Zhu, D Mei, Q Ge - ACS Catalysis, 2019 - ACS Publications
The catalytic conversion of CO2 and CH4 to value-added platform chemicals via direct C–C
coupling provides one of the most effective routes that not only addresses global climate …

Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature

BR Goldsmith, J Florian, JX Liu, P Gruene, JT Lyon… - Physical Review …, 2019 - APS
We predict the structures of neutral gas phase gold clusters (A un, n= 5− 13) at finite
temperatures based on free-energy calculations obtained by replica-exchange ab initio …

Density-functional global optimization of (La2O3) n clusters

XL Ding, ZY Li, JH Meng, YX Zhao… - The Journal of Chemical …, 2012 - pubs.aip.org
Structures of stoichiometric (La 2 O 3) n (n= 1–6) clusters have been systematically studied
by theoretical calculations. Global minimum structures for these clusters are determined by …

Mechanism Behind the Easy Exfoliation of Ga2O3 Ultra‐Thin Film Along (100) Surface

SK Barman, MN Huda - physica status solidi (RRL)–Rapid …, 2019 - Wiley Online Library
The transparent wide band gap semiconductor β‐Ga2O3 has gained wide attention due to
its suitability to a wide range of applications. Despite not being a van der Waals material and …

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

K Duanmu, O Roberto-Neto… - The Journal of …, 2016 - ACS Publications
Equilibrium geometries, binding energies, adiabatic ionization potentials, and adiabatic
electron affinities for neutral and singly charged magnesium clusters, Mg n 0,±1, n= 1–7 …

Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion–Shell Model–DFT Landscapes

SM Woodley - The Journal of Physical Chemistry C, 2013 - ACS Publications
Stable and metastable atomic configurations of stoichiometric (LaF3) n nanoclusters are
obtained for n= 1 to 6 using Monte Carlo global optimization techniques implemented in …

First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and …

M Nolan - ACS applied materials & interfaces, 2012 - ACS Publications
Titanium dioxide is an important and widely studied photocatalytic material, but to achieve
photocatalytic activity under visible-light absorption, it needs to have a narrower band gap …

Strong effects of gallia on structure and selective responses of Ga2O3–In2O3 nanocomposite sensors to either ethanol, CO or CH4

M Bagheri, AA Khodadadi, AR Mahjoub… - Sensors and Actuators B …, 2015 - Elsevier
Gallia–In 2 O 3 nanocomposite sensors containing 0–75 wt% gallia calcined at 500–850° C
are fabricated via co-precipitation method and their response to ethanol, CO, methane and …

Electronic perturbation-promoted interfacial pathway for facile C–H dissociation

Z Wang, C Wang, B Lu, Z Chen, Y Wang… - Chinese Journal of …, 2024 - Elsevier
Interface has often played significant role in the behavior of metal-based catalysts during
various heterogeneous reactions. Herein, we reported a novel interfacial pathway for …