المؤلفون: Xiu-Jun Zheng (1489105), Raza Ullah Shah Bacha (9754842), Dong-Mei Su (1489099), Qing-Jiang Pan (1489102)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Molecular Biology, Biotechnology, Evolutionary Biology, Sociology, Infectious Diseases, Computational Biology, Chemical Sciences not elsewhere classified, Relativistic DFT Probe, CCI, bimetallic complexes, reaction thermodynamics, THF, OU, Schiff-base polypyrrolic macrocycle, Pa, VI, Reaction Energies, Polypyrrolic Hetero-Bimetallic Acti., E int, electron-spin density, electron transfer, coordination geometry, Oxo Functionalization, bond distance, hetero-bimetallic actinide complexes, oxo atoms

Relation: https://figshare.com/articles/journal_contribution/Relativistic_DFT_Probe_for_Reaction_Energies_and_Electronic_Bonding_Properties_of_Polypyrrolic_Hetero-Bimetallic_Actinide_Complexes_Effects_of_Uranyl_i_endo_i_-Oxo_Functionalization/14384330

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c00008.s001

المؤلفون: C. Gatti, E. Monza, A.M. Orlando, L. Lo Presti

المساهمون: R. Chauvin, C. Lepetit, B. Silvi, E. Alikhani, C. Gatti, A.M. Orlando, E. Monza, L. Lo Presti

مصطلحات موضوعية: Source function, electron density, electron spin density, chemical bonding, electron conjugation, aromaticity, non-planar aromatic framework, chemical transferability, spin density transferability, Settore CHIM/02 - Chimica Fisica

Relation: info:eu-repo/semantics/altIdentifier/isbn/9783319290201; info:eu-repo/semantics/altIdentifier/isbn/9783319290225; info:eu-repo/semantics/altIdentifier/wos/WOS:000398220600005; ispartofbook:Applications of Topological Methods in Molecular Chemistry; volume:22; firstpage:101; lastpage:129; numberofpages:29; serie:CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS; alleditors:R. Chauvin, C. Lepetit, B. Silvi, E. Alikhani; http://hdl.handle.net/2434/442602; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84975048423

الاتاحة: http://hdl.handle.net/2434/442602
https://doi.org/10.1007/978-3-319-29022-5_5

المؤلفون: Carlos Frontana, Rutely C. Burgos-Castillo

المصدر: Procedia Chemistry. 12:121-126

مصطلحات موضوعية: Work (thermodynamics), Nitroxide mediated radical polymerization, Chemistry(all), Chemistry, Chemical structure, Radical, electron spin density, General Medicine, Electronic structure, nitroxide radicals, half-wave potential, cyclic voltammetry, hyperfine coupling constants of the nitrogen nuclei, BHandHLYP hybrid functional, Computational chemistry, Chemical Engineering(all), Fukui functions, Solvent effects, Ionization energy, Adiabatic process

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::855df8810b7687d53a94fc0543561926

المؤلفون: Tamulis, Arvydas, Majauskaitė, Kristina, Kairys, Visvaldas, Zborowski, Krzysztof, Adhikari, Kapil, Kriščiukaitis, Šarūnas

المصدر: Chemical physics letters, Amsterdam : Elsevier, 2016, Vol. 660, p. 189-198 ; ISSN 0009-2614 ; eISSN 1873-4448

مصطلحات موضوعية: Acetylcholine molecule, Neutral radical, Dimer, Tetramer, Self-assembled complexes, Electron spin density, Quantum information processing

Relation: http://vu.lvb.lt/VU:ELABAPDB19543252&prefLang=en_US

الاتاحة: http://vu.lvb.lt/VU:ELABAPDB19543252&prefLang=en_US

المؤلفون: Tamulis, Arvydas, Grigalavičius, Mantas, Baltrušaitis, Jonas

المصدر: 40-oji Lietuvos nacionalinė fizikos konferencija : programa ir pranešimų tezės, Vilnius, 2013 m. birželio 10-12 d, Vilnius : Vilniaus universiteto leidykla, 2013, p. 185 ; ISBN 9786094592102

مصطلحات موضوعية: Self-assembly, Photosynthetic centers, Minimal cell, Quantum entangled molecular orbitals, Electron spin density transfer, Quantum entangled photosynthesis, Quantum entangled logical gate, Molecular spintronics

Relation: http://vu.lvb.lt/VU:ELABAPDB4776744&prefLang=en_US

الاتاحة: http://vu.lvb.lt/VU:ELABAPDB4776744&prefLang=en_US

المؤلفون: Goro Maruta, Sadamu Takeda, Takayuki Oomomo

المصدر: Polyhedron. 24(16-17):2431-2436

مصطلحات موضوعية: Ligand, Chemistry, chemistry.chemical_element, solid-state 2H-NMR, Molecular orbital theory, solid-state 13C-NMR, Carbon-13 NMR, distribution of electron spin density, Copper, hyperfine coupling constant, Inorganic Chemistry, Crystallography, Atomic orbital, Deuterium, Computational chemistry, Materials Chemistry, Density functional theory, Physical and Theoretical Chemistry, Spin (physics), local magnetic structures

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75c7c8d3a087cd278a9c4aecdd94f5b9
http://hdl.handle.net/2115/8297

المؤلفون: A.M. Orlando

المساهمون: tutor: L. Lo Presti, co-tutor: C. Gatti, coordinatore: E. Licandro, A.M. Orlando, LO PRESTI, LEONARDO, LICANDRO, EMANUELA

مصطلحات موضوعية: electron density analysi, electron spin density, quantum theory of atoms in molecule, QTAIM, ED, source function, SF, Settore CHIM/02 - Chimica Fisica

Relation: http://hdl.handle.net/2434/374929

الاتاحة: http://hdl.handle.net/2434/374929
https://doi.org/10.13130/orlando-ahmed-muhamed_phd2016-04-15

المؤلفون: Tamulis, Arvydas, Grigalavičius, Mantas, Kriščiukaitis, Šarūnas

المصدر: Journal of computational and theoretical nanoscience, Valencia : American Scientific Publishers, 2014, Vol. 11, no. 7, p. 1597-1608 ; ISSN 1546-1955

مصطلحات موضوعية: Electron spin density transfer, Minimal cell, Molecular spintronics, Photosynthetic centers, Quantum entangled logical gate, Quantum entangled molecular orbitals, Quantum entangled photosynthesis, Self-assembly

Relation: http://vu.lvb.lt/VU:ELABAPDB7852189&prefLang=en_US

الاتاحة: http://vu.lvb.lt/VU:ELABAPDB7852189&prefLang=en_US

المؤلفون: Tamulis, Arvydas, Grigalavičius, Mantas

المصدر: Systems and synthetic biology, Dordrecht : Springer Netherlands, 2014, vol. 8, iss. 2, p. 117-140 ; ISSN 1872-5325

مصطلحات موضوعية: Photosynthetic prebiotic kernel, Quantum self-assembly of prebiotic kernel, Quantum entangled molecular orbitals, Photosynthesis in prebiotic kernels, Quantum entangled photosynthesis, Photosynthetic minimal cell, Electron density transfer, Electron spin density transfer, Quantum entanglement in systems composed of two prebiotic kernels, Molecular quantum entangled logical gates

Relation: http://vu.lvb.lt/VU:ELABAPDB5007424&prefLang=en_US

الاتاحة: http://vu.lvb.lt/VU:ELABAPDB5007424&prefLang=en_US

المؤلفون: Tamulis, Arvydas, Grigalavičius, Mantas

المصدر: Journal of computational and theoretical nanoscience, Valencia : American Scientific Publishers, 2013, Vol. 10, no. 4, p. 989-995 ; ISSN 1546-1955

مصطلحات موضوعية: Neutral Radical Supramolecule, Quantum Self-Assembly of Photosynthetic Center, Visualization of Photoexcited Electron Spin Density Tunneling from Sensitizers to Precursor Fatty Acid Molecules, Magnetically Controlled Photoexcitation, Photosynthesis and Self-Reproduction of Artificial Cell

Relation: http://vu.lvb.lt/VU:ELABAPDB6157856&prefLang=en_US

الاتاحة: http://vu.lvb.lt/VU:ELABAPDB6157856&prefLang=en_US

المساهمون: Yokoo, Y

المصدر: pp 1419-1421 of Radioactivity in Nuclear Spectroscopy. Vol. II. Hamilton, J.H. (ed.). New York Gordon and Breach Publishers, Inc., 1972.; Other Information: From International conference on radioactivity in nuclear spectroscopy, Nashville, Tennessee, USA, 11 Aug 1969, 15 Aug 1969. See CONF-690818--(Vol.2). Orig. Receipt Date: 30-JUN-73

وصف الملف: Medium: X

URL الوصول: http://www.osti.gov/scitech/biblio/4538074

المؤلفون: Grote, Dirk, Finke, Jochen Christopher, Kossmann, Simone, Neese, Frank, Sander, Wolfram

المصدر: Chemistry

مصطلحات موضوعية: ddc:540, Ab initio methods (SORCI and CASSCF, Density functional theory (B3LYP, Electron spin density, ESR (of 3,4,5,6-tetrafluorophenylnitren-2-yl ground-state quartet triradical), formation and EPR of 3,4,5,6-Tetrafluorophenylnitren-2-yl ground-state quartet triradical), IR spectra (of triplet Ph nitrene), Photolysis (prepn. and photolysis of 2-iodo-3,4,5,6-tetrafluorophenyl azide), Radicals Role: FMU (Formation, unclassified), PRP (Properties), FORM (Formation, nonpreparative) (formation and EPR of 3,4,5,6-Tetrafluorophenylnitren-2-yl ground-state quartet triradical), SOMO (formation and EPR of 3,4,5,6-Tetrafluorophenylnitren-2-yl ground-state quartet triradical), Spin state (quartet), Zero field splitting (EPR of triplet Ph nitrene)

وصف الملف: 4496–4506

Relation: urn:issn:0947-6539

الاتاحة: https://bibliographie.ub.rub.de/entry/c1eca747-c944-44c5-bf51-c08c3401f28e

المؤلفون: Chapyshev, Sergei V., Neuhaus, Patrik, Grote, Dirk, Sander, Wolfram

المصدر: Journal of physical organic chemistry

مصطلحات موضوعية: ddc:000, ddc:540, Anisotropic coupling (zero-field), Azides Role, Density functional theory (UB3LYP), Electron spin density, ESR, Fine structure, Hyperfine splitting, Hyperfine splitting (lack of), Isomers (regioisomers, nitrene), matrix isolation and magnetic parameters of septet 3,5-dicyanopyridyl-2,4,6-trinitrene), Matrix media, Photolysis, Spin state (quintet and septet ground), Triplet ground state, Zeeman effect (splitting), Zero field splitting (matrix isolation and magnetic parameters of septet 3,5-dicyanopyridyl-2,4,6-trinitrene)

وصف الملف: 340–346

Relation: urn:issn:0894-3230

الاتاحة: https://bibliographie.ub.rub.de/entry/b9cffcf3-1d2c-4141-be5e-72453e652f71

المؤلفون: Zeng, Xiaoqing, Beckers, Helmut, Willner, Helge, Neuhaus, Patrik, Grote, Dirk, Sander, Wolfram

المصدر: Chemistry

مصطلحات موضوعية: ddc:000, ddc:540, Density functional theory (B3LYP, Electron spin density, Electronic transition, Excited singlet state, Excited triplet state, formation and isomerization of triplet fluorophosphoryl nitrene F2P(O)N produced in UV photolysis of azide F2P(O)N3 in Ar matrix), IR spectra, Isomerization (photoisomerization, Photolysis, Photolysis (vacuum-UV, Rotamers, Singlet state transition, Transition state structure, Triplet state transition (formation and isomerization of triplet fluorophosphoryl nitrene F2P(O)N produced in UV photolysis of azide F2P(O)N3 in Ar matrix), Vibrational frequency (visible light induced isomerization of triplet fluorophosphoryl nitrene F2P(O)N produced in UV photolysis of azide F2P(O)N3 in Ar matrix), visible light induced isomerization of triplet fluorophosphoryl nitrene F2P(O)N produced in UV photolysis of azide F2P(O)N3 in Ar matrix)

وصف الملف: 13466–13473

Relation: urn:issn:0947-6539

الاتاحة: https://bibliographie.ub.rub.de/entry/355a3bbd-c553-461e-965a-6038f299ab49

المؤلفون: Grote, Dirk, Sander, Wolfram

المصدر: The journal of organic chemistry

مصطلحات موضوعية: ddc:540, Density functional theory (B3LYP, UB3LYP, Electron spin density, Electronic state (quartet, ESR, IR spectra, photochem. of fluorinated iodophenylnitrenes: matrix isolation and spectroscopic characterization of phenylnitrenyls), Photochemistry, Potential energy surface, Rearrangement (photochem., Spin state (triplet and quartet), Transition state structure, Triplet state, Zero field splitting (photochem. of fluorinated iodophenylnitrenes: matrix isolation and spectroscopic characterization of phenylnitrenyls)

وصف الملف: 7370–7382

Relation: urn:issn:0022-3263

الاتاحة: https://bibliographie.ub.rub.de/entry/90232900-b035-41d2-b2d3-1aade574a938

المؤلفون: Sander, Wolfram, Grote, Dirk, Kossmann, Simone, Neese, Frank

المصدر: American Chemical Society: Journal

مصطلحات موضوعية: ddc:540, Electron spin density, Electronic State, ESR, ESR spectroscopic characterization of quartet-ground-state nitreno radical 2,3,5,6-tetrafluorophenylnitren-4-yl), Ground state (quartet, Photolysis (UV, Radicals Role: FMU (Formation, unclassified), PRP (Properties), FORM (Formation, nonpreparative) (triradicals), SOMO (ESR spectroscopic characterization of quartet-ground-state nitreno radical 2,3,5,6-tetrafluorophenylnitren-4-yl)

وصف الملف: 4396–4403

Relation: urn:issn:0002-7863

الاتاحة: https://bibliographie.ub.rub.de/entry/be4af8fd-2246-4d70-906c-cf306bbc9e29

المؤلفون: Crabtree, Kyle N., Hostetler, Katherine J., Munsch, Tamara E., Neuhaus, Patrik, Lahti, Paul M., Sander, Wolfram, Poole, James S.

المصدر: The journal of organic chemistry

مصطلحات موضوعية: ddc:000, ddc:540, CASSCF, comparative study of photochem. of azidopyridine 1-oxides), Cycloaddition reaction (intramol., Density functional theory (B3LYP, Electron spin density, ESR, IR spectra, Matrix media (argon glass or glassy 2-methyltetrahydrofuran, Molecular structure (optimized, Molecular vibration, MP2, Oscillator strength, Perturbation theory (CASPT2-N, Photochemistry, Photolysis, Potential energy hypersurface, Ring enlargement, Singlet state, Singlet-triplet transition, Total energy, Transition state structure, Triplet state, UV and visible spectra, Vibrational frequency, Zero field splitting, Zero point energy (comparative study of photochem. of azidopyridine 1-oxides)

وصف الملف: 3441–3451

Relation: urn:issn:0022-3263

الاتاحة: https://bibliographie.ub.rub.de/entry/14b440e2-b2a8-4980-810f-45bd99a2db78

المؤلفون: Chapyshev, Sergei V., Grote, Dirk, Finke, Jochen Christopher, Sander, Wolfram

المصدر: The journal of organic chemistry

مصطلحات موضوعية: ddc:540, Bond length (carbon-nitrogen, Conjugation (pi-, Electron spin density, ESR, g-factor (matrix isolation and EPR spectroscopy of septet 3,5-difluoropyridyl-2,4,6-trinitrene), matrix isolation and EPR spectroscopy of septet 3,5-difluoropyridyl-2,4,6-trinitrene), Photolysis, Radicals Role: FMU (Formation, unclassified), PRP (Properties), FORM (Formation, nonpreparative) (polyradicals, nitrenes, Spin state, Spin transition, Zeeman effect, Zero field splitting

وصف الملف: 7045–7051

Relation: urn:issn:0022-3263

الاتاحة: https://bibliographie.ub.rub.de/entry/2afd571d-00b3-4010-ac3d-7747773cf611

المؤلفون: Sato, Tadatake, Narazaki, Aiko, Kawaguchi, Yoshizo, Niino, Hiroyuki, Bucher, Götz, Grote, Dirk, Wolff, J. Jens, Wenk, Hans Henning, Sander, Wolfram

المصدر: American Chemical Society: Journal

مصطلحات موضوعية: ddc:540, Electron spin density, Electronic State, ESR, IR spectra, Photolysis kinetics, Ring enlargement, Rotamers

وصف الملف: 7846–7852

Relation: urn:issn:0002-7863

الاتاحة: https://bibliographie.ub.rub.de/entry/250c594f-32be-467b-8c76-0c3067d7b917

المؤلفون: RANCUREL, Corinne, HEISE, Henrike, KÖHLER, Frank H., SCHATZSCHNEIDER, Ulrich, RENTSCHLER, Eva, VIDAL-GANCEDO, Jose, VECIANA, Jaume, SUTTER, Jean-Pascal

مصطلحات موضوعية: Phosphines, Nitroxides, Ferromagnetic exchange, Radicals, Density functional theory, Spin polarization, Heterocyclic compounds, Crystal structure, Exchange interaction, Molecular structure, Electron spin density, NMR, Electron spin resonance, Chimie/Matériaux

Relation: https://oskar-bordeaux.fr/handle/20.500.12278/154922

الاتاحة: https://oskar-bordeaux.fr/handle/20.500.12278/154922
https://hdl.handle.net/20.500.12278/154922