Results 21 to 30 of about 1,045,789 (293)

Computational Complexity in Electronic Structure [PDF]

, 2012
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations.
Aaronson, Aharonov, Alán Aspuru-Guzik, Arora, Arora, Arora, Aspuru-Guzik, Aspuru-Guzik, Auerbach, Barahona, Batista, Ben-David, Bernstein, Berry, Biamonte, Biamonte, Bogdanov, Boyd, Bravyi, Brown, Brown, Chan, Chan, Chan, Cleveland, Coulson, Cramer, Deutsch, Dutta, Feynman, Foulkes, Grötschel, Hammond, Harrow, Helgaker, Hohenberg, Hong, Istrail, James Daniel Whitfield, Jordan, Kassal, Kassal, Kempe, Kitaev, Kitaev, Koch, Kohn, Lester Jr., Levine, Lieb, Liu, Lloyd, Love, Lu, Mazziotti, Mazziotti, Moore, Nielsen, Oliveira, Onsager, Ortiz, Osborne, Parr, Peter John Love, Rassolov, Schuch, Schuch, Schuch, Sipser, Somma, Szabo, Tempel, Troyer, Turing, Veis, Verstraete, Verstraete, Wei, Whitfield, Wu, Yung   +80 more
core   +3 more sources

C—C bond formation in the intramolecular Diels-Alder reaction of triene amides

Heliyon, 2018
The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study.
Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes   +2 more
doaj   +1 more source

Topological indices for random spider trees

Main Group Metal Chemistry, 2023
In this study, we characterize the structure and some topological indices of a class of random spider trees (RSTs) such as degree-based Gini index, degree-based Hoover index, generalized Zagreb index, and other indices associated with these.
Sigarreta Saylé, Sigarreta Saylí, Cruz-Suárez Hugo   +2 more
doaj   +1 more source

Atmospheric Chemistry Modelling of Amine Emissions from Post Combustion CO2 Capture Technology [PDF]

, 2014
Emissions from post combustion CO2 capture plants using amine solvents are of concern due to their adverse impacts on the human health and environment.
Durucan, S, Korre, A, Manzoor, S, Simperler, A   +3 more
core   +1 more source

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Heliyon, 2019
Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata.
Monika Saini, Reetu Sangwan, Mohammad Faheem Khan, Ashok Kumar, Ruchi Verma, Sudha Jain   +5 more
doaj   +1 more source

Two modified Zagreb indices for random structures

Main Group Metal Chemistry, 2021
Random structure plays an important role in the composition of compounds, and topological index is an important index to measure indirectly the properties of compounds.
Li Siman, Shi Li, Gao Wei
doaj   +1 more source

Theoretical Challenges in Polaritonic Chemistry

ACS Photonics, 2022
14 pages main text, 11 pages bibliography, 3 ...
Fregoni, Jacopo, Garcia-Vidal, Francisco J., Feist, Johannes   +2 more
openaire   +4 more sources

Understanding oxygen evolution mechanisms by tracking charge flow at the atomic level

iScience, 2023
Summary: Current classifications of oxygen evolution catalysts are based on energy levels of the clean catalysts. It is generally asserted that a LOM-catalyst can only follow LOM chemistry in each electron transfer step and that there can be no mixing ...
Changming Zhao, Hao Tian, Zhigang Zou, Hu Xu, Shuk-Yin Tong   +4 more
doaj   +1 more source

Pathological Science [PDF]

, 2000
I discuss examples of what Dr. Irving Langmuir, a Nobel prize winner in Chemistry, called "the science of things that aren't so." Some of his examples are reviewed and others from High Energy Physics are added. It is hoped that discussing these incidents
Stone, Sheldon
core   +3 more sources

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source