Results 141 to 150 of about 174,741 (346)

Accelerating point defect photo-emission calculations with machine learning interatomic potentials

npj Computational Materials
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio accuracy. By replacing
Kartikeya Sharma, Antoine Loew, Haiyuan Wang, Fredrik A. Nilsson, Manjari Jain, Miguel A. L. Marques, Kristian S. Thygesen   +6 more
doaj   +1 more source

Direct ab initio calculation of the 4He nuclear electric dipole polarizability

Physics Letters B
The calculation of nuclear electromagnetic sum rules by directly solving for numerous eigenstates in a large basis is numerically challenging and has not been performed for A>2 nuclei.
Peng Yin, Andrey M. Shirokov, Pieter Maris, Patrick J. Fasano, Mark A. Caprio, He Li, Wei Zuo, James P. Vary   +7 more
doaj   +1 more source

Polarisation effects on the H-bond acceptor properties of secondary amides. [PDF]

Chem Sci, 2023
Hanna FE, Root AJ, Hunter CA.
europepmc   +1 more source

Advanced ab initio relativistic calculations of transition probabilities for some O I and O III emission lines [PDF]

, 2014
T. V. B. Nguyen, Christopher T. Chantler, John Lowe, I. P. Grant   +3 more
openalex   +1 more source

Chiral phonons: circularly polarized Raman spectroscopy and ab initio calculations in a chiral crystal tellurium [PDF]

, 2023
Kyosuke Ishito, Huiling Mao, Keiji Kobayashi, Yusuke Kousaka, Yoshihiko Togawa, Hiroaki Kusunose, Jun‐ichiro Kishine, Takuya Satoh   +7 more
openalex   +1 more source

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

PANI-WO₃·2H₂O Nanocomposite: Phase Interaction and Evaluation of Electronic Properties by Combined Experimental Techniques and Ab-Initio Calculation. [PDF]

Molecules, 2022
de Souza Carolino A, Moraes Biondo M, Ţălu Ş, da Fonseca Filho HD, Campelo PH, Bezerra JA, Mota C, da Frota HO, Bagnato VS, Inada NM, Sanches EA.   +10 more
europepmc   +1 more source

Ab initiocalculation of anisotropic interfacial excess free energies [PDF]

, 2014
Axel van de Walle, Qi‐Jun Hong, Ljubomir Miljacic, Chirranjeevi Balaji Gopal, Steven Demers, Gregory Pomrehn, Alexander Kowalski, Pratyush Tiwary   +7 more
openalex   +1 more source

Polymorph‐Specific Electronic Transduction in WO3 during Molecular Sensing

Advanced Materials, EarlyView.
Metal‐oxide polymorphs with similar surface chemistry can nevertheless exhibit distinct sensing properties. In γ‐ and ε‐WO3, analyte adsorption appears comparable; yet, only ε‐WO3 induces a pronounced lattice electronic perturbation that accommodates charge in sub‐conduction band minimum states.
Matteo D'Andria, Meng Yin, Stefan Neuhauser, Vlasis G. Mavrantzas, Ying Chen, Ken Suzuki, Andreas T. Güntner   +6 more
wiley   +1 more source

Long-Range Complex in the HC$$_{3}$$N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential [PDF]

, 2021
Emília Valença Ferreira de Aragão, Luca Mancini, Noelia Faginas‐Lago, Marzio Rosi, Nadia Balucani, Fernando Pirani   +5 more
openalex   +1 more source