Results 81 to 90 of about 3,389,396 (288)

Long-range electron-electron interactions in quantum dot systems and applications in quantum chemistry

Physical Review Research, 2022
Long-range interactions play a key role in several phenomena of quantum physics and chemistry. To study these phenomena, analog quantum simulators provide an appealing alternative to classical numerical methods.
J. Knörzer, C. J. van Diepen, T.-K. Hsiao, G. Giedke, U. Mukhopadhyay, C. Reichl, W. Wegscheider, J. I. Cirac, L. M. K. Vandersypen   +8 more
doaj   +1 more source

Controlling the Energy-Level Alignment of Silicon Carbide Nanocrystals by Combining Surface Chemistry with Quantum Confinement [PDF]

, 2020
The knowledge of band edges in nanocrystals (NCs) and quantum-confined systems is important for band alignment in technologically significant applications such as water purification, decomposition of organic compounds, water splitting, and solar cells ...
Irvine, John T.S., Haq, Atta Ul, Irvine, John T. S., Rocks, Conor, Buerkle, Marius, Ni, Chengsheng, Mariotti, Davide, Askari, Sadegh, Maguire, Paul, Švrček, Vladimir   +9 more
core   +1 more source

Comparative assessment of crystallographic and cryo‐EM models in the Protein Data Bank

FEBS Open Bio, EarlyView.
Raw data obtained by X‐ray crystallography or cryo‐EM result in experimental maps, ultimately fitted by atomic models. Although the physical principles are different, the final results can be viewed, compared, and evaluated in the same way. With cryogenic electron microscopy (cryo‐EM) on track to surpass X‐ray crystallography as the preferred method ...
Alexander Wlodawer, Pawel Rubach, Zbigniew Dauter, Wojciech Dec, Dariusz Brzezinski, Marta Kulik, Wladek Minor, Mariusz Jaskolski   +7 more
wiley   +1 more source

Enhancing the photoluminescence quantum yields of blue-emitting cationic iridium(III) complexes bearing bisphosphine ligands [PDF]

, 2016
EZ-C acknowledges the University of St Andrews for financial support. We thank Johnson Matthey and Umicore AG for the gift of materials and Cihang Yu for the preparation of isopropxantphos. We thank Dr. Nail Shaveleev for the synthesis of NMS25. IDWS and
Henwood, Adam Francis, Slawin, Alexandra Martha Zoya, Di Mascio, Vincent, Kamer, Paul C J, Samuel, Ifor David William, Bansal, Ashu Kumar, Martínez-Sarti, Laura, Pertegás, Antonio, Bolink, Henk J., Zysman-Colman, Eli, Cordes, David Bradford, Rota Martir, Diego   +11 more
core   +1 more source

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +1 more source

Quantum Chemistry

Published by Cambridge University Press ...
Amita Dua, Chayannika Singh
  +7 more sources

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development [PDF]

, 2018
Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python ...
Daniel, Smith, Adam S., Abbott, Jeffrey B., Schriber, Eric, Berquist, Andrew M., James, Konrad, Patkowski, T. Daniel, Crawford, Ashutosh, Kumar, Leonardo dos Anjos, Cunha, Alexander G., Heide, C. David, Sherrill, Justin M., Turney, Rollin A., King, Boyi, Zhang, A. Eugene, DePrince, Lori A, Burns, Dominic A., Sirianni, Marvin H., Lechner, Daniel R., Nascimento, Tianyuan, Zhang, Andrew C., Simmonett, Francesco A., Evangelista, Henry F., Schaefer   +22 more
core   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Algebraic Varieties in Quantum Chemistry

Foundations of Computational Mathematics
Abstract We develop algebraic geometry for coupled cluster (CC) theory of quantum many-body systems. The high-dimensional eigenvalue problems that encode the electronic Schrödinger equation are approximated by a hierarchy of polynomial systems at various levels of truncation.
Fabian M. Faulstich, Bernd Sturmfels, Svala Sverrisdóttir   +2 more
openaire   +4 more sources