Results 21 to 30 of about 971,618 (331)

Contradictions in theoretical chemistry [PDF]

Nature, 1981
Chemistry, Quantum Mechanics and Reductionism. By Hans Primas. Pp.451. ISBN 3-540-10696-0. (Springer-Verlag: 1981.) DM 68, $32.40.
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In memoriam two distinguished participants of the Bregenz Symmetries in Science Symposia: Marcos Moshinsky and Yurii Fedorovich Smirnov [PDF]

, 2009
Some particular facets of the numerous works by Marcos Moshinsky and Yurii Fedorovich Smirnov are presented in these notes. The accent is put on some of the common interests of Yurii and Marcos in physics, theoretical chemistry, and mathematical physics.
Asherova R M, Barbier R, Barbier R, Barbier R, Bonatsos D, Brody T A, Campigotto C, Campigotto C, Georgieva A, Georgieva A I, Griffith J S, Griffith J S, Hage Hassan M, Hage Hassan M, Hage Hassan M, Kibler M, Kibler M, Kibler M, Kibler M, Kibler M, Kibler M, Kibler M R, Kibler M R, Kibler M R, Lambert D, Lambert D, Maurice R Kibler, Moshinsky M, Nemets O F, Neudatchin V G, Raychev P P, Raychev P P, Shirokov A M, Smirnov Yu F, Smirnov Yu F, Smirnov Yu F, Sugano S, Sviridov D T, Sviridov D T, Sviridov D T, Sviridov D T, Talmi I, Tang Au-chin, Tang Au-chin, Vonsovski C V, Zaitsev S A, Zhilinskiǐ B I   +46 more
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Deuterium chemistry in the primordial gas [PDF]

, 2002
We review and update some aspects of deuterium chemistry in the post-recombination Universe with particular emphasis on the formation and destruction of HD. We examine in detail the available theoretical and experimental data for the leading reactions of
Abel, Abgrall, Boato, Bromm, Burles, Burles, Cen, Charutz, D'Odorico, Dalgarno, Daniele Galli, Esry, Fehsenfeld, Fehsenfeld, Flower, Flower, Flower, Flower, Francesco Palla, Galli, Gerlich, Green, Haiman, Henchman, Hodges, Hogan, Hunter, Igarashi, Khersonskii, Lepp, Levshakov, Levshakov, Matveenko, Michael, Michael, Mielke, Mitchell, Newman, O'Meara, Padmanabhan, Palla, Phillips, Puy, Ridley, Roueff, Savin, Schaefer, Shavitt, Smith, Stancil, Stancil, Tegmark, Timmermann, van Meersche, Varandas, Varshalovich, Watson, Watson, Westenberg, Zhang, Zhao   +60 more
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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
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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
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Outlines of Theoretical Chemistry [PDF]

Science, 1914
n ...
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Identifying (BN)2-pyrene as a new class of singlet fission chromophores: significance of azaborine substitution [PDF]

, 2018
Singlet fission converts one photoexcited singlet state to two triplet excited states and raises photoelectric conversion efficiency in photovoltaic devices.
Mellerup, Soren, Stamplecoskie, Kevin, Wang, Suning, Wang, Xiang, Yang, Dengtao, Zeng, Tao   +5 more
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Influence of atomic bonds on the properties of the laxative drug sodium picosulphate

Heliyon, 2016
In this work, the influence of the different S═O, S−O, N⋯H, O⋯H, Na⋯O bonds present in the structures of the powerful laxative drug, sodium picosulphate in gas and aqueous solution phases were studied combining the density functional theory (DFT ...
Davide Romani, Isabel Salas Tonello, Silvia Antonia Brandán   +2 more
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Supersymmetry and the Hartmann Potential of Theoretical Chemistry

, 1996
The ring-shaped Hartmann potential $ V = \eta \sigma^{2} \epsilon_{0} \left( \frac{2 a_{0}}{r} - \frac{\eta a_{0}^{2}}{r^{2} sin^{2} \theta} \right) $ was introduced in quantum chemistry to describe ring-shaped molecules like benzene.
Blado, Gardo Garnet
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Predictive energetic tuning of C-Nucleophiles for the electrochemical capture of carbon dioxide

iScience, 2022
Summary: This work maps the thermodynamics of electrochemically generated C-nucleophiles for reactive capture of CO2. We identify a linear relationship between the pKa, the reduction potential of a protonated nucleophile (Ered), and the nucleophile’s ...
Haley A. Petersen, Abdulaziz W. Alherz, Taylor A. Stinson, Chloe G. Huntzinger, Charles B. Musgrave, Oana R. Luca   +5 more
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