Search Results - "quantum chemistry"

The Dalton quantum chemistry program system by Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenaes, Eirik, Høst, Stinne, Høyvik, Ida-Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa., Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjaergaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnaes, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sałek, Pawel, Samson, Claire C. M., de Merás, Alfredo Sánchez, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans

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Practical approaches to simulating x-ray spectroscopy with quantum chemistry by Fouda, Adam Emad Ahmed

Subjects: “…Quantum chemistry…”
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Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry by Foerster, Aleksandra

“…Computational molecular spectroscopy, as a sub-field of quantum chemistry, allows one to obtain a comprehensive picture of investigated molecules and systems in terms of their structure and properties. …”
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JIK 317 - QUANTUM CHEMISTRY AND GROUP THEORY APRIL 09. by PPJJ, Pusat Pengajian Jarak Jauh

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JIK317 - QUANTUM CHEMISTRY AND GROUP THEORY JUN 2009 by PPJJ, Pusat Pengajian Jarak Jauh

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A Study of Growth Mechanism of KDP and ADP Crystals by Means of Quantum Chemistry by Asakuma, Y, Li, Qin, Ang, Ming, Tade, Moses, Maeda, K., Fukui, K.

“…Impurity adsorption, crystal growth by adsorption of growth unit and step-pinning mechanism of metal ion adsorption were investigated for potassium dihydrogen phosphate (KDP; KH2PO4) and ammonium dihydrogen phosphate (ADP; NH4H2PO4) by quantum chemistry. In this study, the ideal crystal morphologies, the growth unit and the crystal surface with and without metal ions were calculated and analyzed by using electrostatic property. …”
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Hybrid quantum chemistry method for strongly correlated crystals containing transition metals by Popov, Ilya

“…We discuss future perspectives of the EHCF method and its place in the context of modern solid-state quantum chemistry and physics. Further development of this thesis is related to single-atom TM catalysts. …”
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Pendekatan Komputer Peribadi Terhadap Pengiraan Jumlah Tenaga Keadaan Dasar Bagi Atom dan Molekul Ringkas by Abdul Rahman, Mohd Fitri

Subjects: “…Quantum chemistry - Computer programs…”
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Symmetry properties of one- and two- electron molecular integrals by Brailsford, David F., Hall, George G.

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Accelerated protein synthesis via one–pot ligation–deselenization chemistry by Mitchell, Nicholas J., Sayers, Jessica, Kulkarni, Sameer S., Clayton, Daniel, Goldys, Anna M., Ripoll-Rozada, Jorge, Barbosa Pereira, Pedro José, Chan, Bun, Radom, Leo, Payne, Richard J.

Subjects: “…peptide synthesis; selenium; proteins; quantum chemistry calculations…”
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Reactivity of the O2+.(H2O)n and NO+.(H2O)n cluster ions in the D-region of the ionosphere by Sharma, Sainish

Subjects: “…Quantum Chemistry…”
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Electronic Structure Methods for Large Molecular Systems and Materials in Strong Magnetic Fields by Speake, Benjamin

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Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields by Garner, Adam

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3-body energy terms in a quartet state of H3 by Brailsford, David F., Ford, Brian

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Energy densities: a systematic approach to correlation in density functional theory by Irons, Tom J.P.

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Luciferase-free Luciferin Electrochemiluminescence by Belotti, Mattia, El-Tahawy, M.M.T., Yu, L.J., Russell, I.C., Darwish, Nadim, Coote, M.L., Garavelli, M., Ciampi, Simone

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Role of quantum chemical calculations in molecular biophysics with a historical perspective by Kukushkin, A., Jalkanen, Karl

“…We discuss how the basic principles of quantum chemistry and quantum mechanics can be and have been applied to a variety of problems in molecular biophysics. …”
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Invariant graphical method for electron-atom scattering coupled-channel equations by Wang, J., Stelbovics, Andris

“…We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. …”
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Quantum estimation of impurity effect for KDP crystal growth by Asakuma, Y., Jee, L., Nishimura, M., Ang, Ming, Tade, Moses, Maeda, K., Fukui, K.

“…Four aspects of impurity effect by metal ion for KDP crystal were investigated in this study by using Gaussian software and their tendencies were quantitatively considered through calculation results of quantum chemistry such as atomic charge and electrostatic potential of impurity. …”
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A note on reformed ladder operators for noncommutative morse oscillator by Mohd Shah, Nurisya, A. H., Nadhira, Chan, K. T.

“…Morse oscillator is one of the known solvable potentials which attracts many applications in quantum mechanics especially in quantum chemistry. One of the interesting results of this study is the generation of ladder operators for Morse potential. …”
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