Results 71 to 80 of about 3,910,302 (248)

Learning a Local-Variable Model of Aromatic and Conjugated Systems

ACS Central Science, 2018
A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoretical chemistry.
Matthew K. Matlock, Na Le Dang, S. Joshua Swamidass   +2 more
doaj   +1 more source

Quantum chemical exercise linking computational chemistry to general chemistry topics

Chemistry Teacher International, 2020
Students in a second semester general chemistry course used quantum chemical calculations to investigate and reinforce general chemistry concepts. Students explored the isomers of hypochlorous acid, made predictions of miscibility via dipole moments ...
Simpson Scott, Evanoski-Cole Ashley, Gast Kellie, Wedvik Madeleine C., Schneider Patrick W., Klingensmith Isaac   +5 more
doaj   +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

Demonstrating Bayesian quantum phase estimation with quantum error detection

Physical Review Research
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems.
Kentaro Yamamoto, Samuel Duffield, Yuta Kikuchi, David Muñoz Ramo   +3 more
doaj   +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, Slawin, Alexandra Martha Zoya; id_orcid, Cordes, David Bradford; id_orcid, Samuel, Ifor David William; id_orcid, Zysman-Colman, Eli; id_orcid   +15 more
core   +1 more source

Understanding and integrating quantum chemistry byte by byte [PDF]

, 2020
With the wealth of quantum chemistry software available, the computational molecular sciences community recognized the need for an open and extensible ecosystem of quantum chemistry for the modern scientific era.
Lolinco, Annabelle
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

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, Haq, Atta Ul; id_orcid, Irvine, John T.S.; id_orcid   +11 more
core   +1 more source

Selective elimination of quiescent cancer cells by dequalinium chloride via ROS‐mediated ferroptosis

FEBS Open Bio, EarlyView.
Dequalinium chloride (DQ) selectively eliminates quiescent cancer cells (QCCs) by amplifying mitochondrial ROS. QCCs exhibit elevated basal ROS and limited redox‐buffering capacity, making them vulnerable to further ROS increases. DQ‐induced ROS exceeds the tolerance threshold, triggering lipid peroxidation and ferroptosis, whereas proliferating cells ...
Kotaro Miyamoto, Shiori Sakai, Minori Endo, Terigele, Mizuho Niibori, Taiki Morita, Yu Goto, Arisa Yoshida, Tomohiro Tanaka, Ning Lin, Takahiro Kuchimaru, Hiroyuki Nakamura, Masahiro Inoue, Shinae Kizaka‐Kondoh, Tetsuya Kadonosono   +14 more
wiley   +1 more source