Results 71 to 80 of about 15,459,849 (275)

Modern methods and algorithms of quantum chemistry : Winterschool, 21-25 February 2000, Forschungszentrum Jülich, Germany : proceedings

, 2000
industrial challenges for quantum chemistry; methods to calculate the properties of large molecules; parallel programming models, tools and performance analysis; basic numerical libraries for parallel systems; tools for parallel quantum chemistry ...

core   +1 more source

The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

Scientific Data
Machine learning (ML) methods enable prediction of the properties of chemical structures without computationally expensive ab initio calculations. The quality of such predictions depends on the reference data that was used to train the model.
Stefan Ganscha, Oliver T. Unke, Daniel Ahlin, Hartmut Maennel, Sergii Kashubin, Klaus-Robert Müller   +5 more
doaj   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Ab initio simulations of iron-nickel alloys at Earth's core conditions [PDF]

, 2012
We report ab initio density functional theory calculations on iron–nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the ...
Brodholt, JP, Vocadlo, L, Cote, AS
core  

Q-branch linewidths of N2 perturbed by H2: experiments and quantum calculations from an ab initio potential.

, 2007
International audienceIn this work the authors present an experimental and theoretical study about the Q-branch lines' broadening coefficients of N2 perturbed by H2.
Joubert, Pierre, Jeanine Bonamy, Pierre Joubert, Martinez, Raul Z,, Thibault, Franck, Béatrice Bussery-Honvault, Dionisio Bermejo, Bermejo, Dionisio, Bussery-Honvault, Béatrice, Bonamy, Jeanine, Laura Gómez, Franck Thibault, Martínez, Raúl Z, Martinez, Raul Z, E., Raúl Z. Martínez, Gómez, Laura   +15 more
core   +1 more source

Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2

Advanced Science, EarlyView.
Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu, Jingbo Bai, Yali Yang, Shifeng Qian, Xiaotian Wang, Zhuhong Liu   +5 more
wiley   +1 more source

Ultracold LiCr: A New Pathway to Quantum Gases of Paramagnetic Polar Molecules

PRX Quantum
Quantum gases of doubly polar molecules represent appealing frameworks for a variety of cross-disciplinary applications, encompassing quantum simulation and computation, controlled quantum chemistry, and precision measurements.
S. Finelli, A. Ciamei, B. Restivo, M. Schemmer, A. Cosco, M. Inguscio, A. Trenkwalder, K. Zaremba-Kopczyk, M. Gronowski, M. Tomza, M. Zaccanti   +10 more
doaj   +1 more source

Ab initio quantum-chemistry database for N2 (v, J) + N in a state-to-state implementation of the DSMC method

, 2017
In this work, the implementation within DSMC of a coarse-grain model for nitrogen is presented. The main contribution of this thesis is the development of a methodology by which a detailed state-to-state reaction mechanism for internal energy exchange and molecular dissociation can be reduced to a manageable size and incorporated into a DSMC code.
openaire   +2 more sources

Interlayer‐Sliding‐Enabled Multiferroicity and Giant Switchable Anomalous Hall Conductivity in RuO2Zn2F2 Bilayer

Advanced Science, EarlyView.
Interlayer sliding in the RuO2Zn2F2 bilayer induces ferroelectricity and enables reversible valley polarization switching. The electric dipole and valley‐resolved band edges are intimately coupled, revealing sliding ferroelectricity as a powerful mechanism for electrical control of valley degrees of freedom in 2D materials.
Djamel Bezzerga, Imran Khan, Ganie Suhail Ahmad, Jisang Hong   +3 more
wiley   +1 more source

Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions

, 2007
The study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn ...
Fattebert, Jean-Luc, Gillan, Mike, Haynes, Peter, Skylaris, Chris-Kriton, Bowler, David R.   +4 more
core   +1 more source