Results 81 to 90 of about 71,384 (267)

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

Molecular propensity as a driver for explorative reactivity studies

, 2016
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because several system ...
Reiher, Markus, Vaucher, Alain C.
core   +2 more sources

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Ion chemistry in the early universe: revisiting the role of HeH+ with new quantum calculations

, 2011
The role of HeH+ has been newly assessed with the aid of newly calculated rates which use entirely ab initio methods, thereby allowing us to compute more accurately the relevant abundances within the global chemical network of the early universe.
Aquilanti, Baer, Bovino, Bovino, Bovino, Christlieb, Colbert, Coppola, D. Galli, Dubrovich, Engel, F. A. Gianturco, Frebel, Galli, Harris, Karpas, Komatsu, Lepp, Liu, M. Tacconi, Maoli, McGuire, Palmieri, Persson, Ramachandran, Roberge, Rutherford, S. Bovino, Saio, Schleicher, Smith, Stancil, Tang, Xu, Zygelman   +34 more
core   +1 more source

Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes

Advanced Materials, EarlyView.
Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro, Hugo Aramberri, Víctor Rouco, Gabriel Sánchez‐Santolino, Mariona Cabero, Fernando Gallego, David Sánchez‐Manzano, José M. González‐Calbet, Federico Mompeán, Mar García‐Hernández, Alberto Rivera‐Calzada, Jorge Íñiguez‐González, Carlos León, Jacobo Santamaría   +13 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

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

Science‐Towards‐Technology Breakthrough in CO2 Electroreduction: Multiphysics, Multiscale, and Artificial Intelligence Insights

Advanced Materials, EarlyView.
Electrochemical CO2RR is a key technology for converting CO2 into chemicals, but there remains a gap between “laboratory science” and “engineering practice” in current research. This review establishes a multi‐scale research framework, encompassing atomic‐level characterization, microenvironment regulation, external field‐assisted optimization, and AI ...
Ping Hong, Changfan Xu, Huaping Zhao, Yong Lei   +3 more
wiley   +1 more source

Retentive neural quantum states: efficient ansätze for ab initio quantum chemistry

Machine Learning: Science and Technology
Neural-network quantum states (NQS) has emerged as a powerful application of quantum-inspired deep learning for variational Monte Carlo methods, offering a competitive alternative to existing techniques for identifying ground states of quantum problems ...
Oliver Knitter, Dan Zhao, James Stokes, Martin Ganahl, Stefan Leichenauer, Shravan Veerapaneni   +5 more
doaj   +1 more source

First principles global optimization of metal clusters and nanoalloys

Advances in Physics: X, 2018
The global optimization of nanoparticles, such as pure or bimetallic metal clusters, has become a very important and sophisticated research field in modern nanoscience.
Marc Jäger, Rolf Schäfer, Roy L. Johnston   +2 more
doaj   +1 more source