المؤلفون: Gutsev G.L., Bozhenko K.V., Gutsev L.G., Utenyshev A.N., Aldoshin S.M.

المصدر: Journal of Physical Chemistry A

مصطلحات موضوعية: Antiferromagnetism, Atoms, Binding energy, Exchange coupling, Geometry, Ground state, Magnetic moments, Manganese oxide, Negative ions, Positive ions, Adiabatic electron affinity, Antiferromagnetic coupling, Electric dipole polarizability, Exchange coupling constants, Generalized gradient approximations, Geometrical structure, Magnetic exchange coupling, Spin magnetic moments, Density functional theory

Relation: https://doi.org/10.1021/acs.jpca.8b03496; https://openrepository.ru/article?id=257374

الاتاحة: https://openrepository.ru/article?id=257374

المؤلفون: Oña, Ofelia Beatriz, Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo Ernesto, Oliva Enrich, Josep M.

مصطلحات موضوعية: Física, Carboranes, Heisenberg spin hamiltonian, Spin exchange coupling constants, Spin population

وصف الملف: application/pdf

Relation: http://sedici.unlp.edu.ar/handle/10915/99802

الاتاحة: http://sedici.unlp.edu.ar/handle/10915/99802

المؤلفون: Berg, Nelly, Hooper, Thomas N., Liu, Junjie, Beedle, Christopher C., Singh, Saurabh Kumar, Rajaraman, Gopalan, Piligkos, Stergios, Hill, Stephen, Brechin, Euan K., Jones, Leigh F.

مصطلحات موضوعية: single-molecule magnets, transition-metal-complexes, exchange coupling-constants, density-functional theory, high-field epr, chain magnets, manganese cluster, high-frequency, basis-sets, cu

Relation: Dalton Trans.; Berg, Nelly; Hooper, Thomas N. Liu, Junjie; Beedle, Christopher C.; Singh, Saurabh Kumar; Rajaraman, Gopalan; Piligkos, Stergios; Hill, Stephen; Brechin, Euan K.; Jones, Leigh F. (2013). Synthetic, structural, spectroscopic and theoretical study of a mn(iii)–cu(ii) dimer containing a jahn–teller compressed mn ion. Dalton Trans. 42 (1), 207-216; 1477-9226,1477-9234; http://hdl.handle.net/10379/10413

الاتاحة: http://hdl.handle.net/10379/10413
https://doi.org/10.1039/c2dt31995k

المؤلفون: Berg, Nelly, Rajeshkumar, Thayalan, Taylor, Stephanie M., Brechin, Euan K., Rajaraman, Gopalan, Jones, Leigh F.

مصطلحات موضوعية: coordination complexes, density functional calculations, magneto-structural correlations, manganese, molecular magnetism, binuclear manganeseiii complex, transition-metal-complexes, single-molecule magnets, spin ground-state, exchange coupling-constants, catalase-like activity, schiff-base complex, gaussian-basis sets, magnetostructural correlations, crystal-structure

الاتاحة: https://dx.doi.org/10.13025/12596
https://researchrepository.universityofgalway.ie/handle/10379/10414

المؤلفون: Anja Massolle (10304573), Johannes Neugebauer (1284294)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Neuroscience, Physiology, Evolutionary Biology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, sDFT subsystem orbitals, Subsystem Density-Functional Theory, single-particle kinetic-energy expr., sDFT yields, approach computationally, exchange couplings, supersystem orbitals, basis-set dependence, Pragmatic Improvement, Subsystem Orbitals, orthogonalized sDFT, density-dependent nonadditive kinet., energy nonselfconsistently, broken-symmetry-like states, Faraday Discuss, Magnetic Exchange Couplings, exchange-coupling constants

Relation: https://figshare.com/articles/dataset/Pragmatic_Improvement_of_Magnetic_Exchange_Couplings_from_Subsystem_Density-Functional_Theory_through_Orthogonalization_of_Subsystem_Orbitals/14216699

الاتاحة: https://doi.org/10.1021/acs.jpcc.0c10303.s002

المؤلفون: Alireza Kashir, Veronica Goian, Oliva Pacherová, Maxim Savinov, Yoon Hee Jeong, Stanislav Kamba, LEE, GIL HO

المساهمون: Alireza Kashir, Yoon Hee Jeong, LEE, GIL HO

مصطلحات موضوعية: Exchange coupling, Magnesia, Manganese oxide, Paramagnetism, Phonons, Pulsed laser deposition, Strain, Biaxial compressive strain, Exchange coupling constants, In-plane compressive strain, Infrared reflectance spectroscopy, Magnetic exchange interactions, Pulsed-laser deposition technique, Spin-phonon interactions, Structural phase transition, Thin films, infrared spectroscopy

Relation: JOURNAL OF PHYSICS-CONDENSED MATTER; Physics, Condensed Matter; Physics; https://oasis.postech.ac.kr/handle/2014.oak/101836; 40607; JOURNAL OF PHYSICS-CONDENSED MATTER, v.32, no.17; 000520456100001; 2-s2.0-85082103071

الاتاحة: https://oasis.postech.ac.kr/handle/2014.oak/101836
https://doi.org/10.1088/1361-648X/ab6be9

المؤلفون: Billel Teyar, Abdou Boucekkine, Boris Le Guennic, Marinella Mazzanti, Lotfi Belkhiri, Seddik Boucenina

المساهمون: Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Algerian PRFU project (2018-2022) [B00L01UN250120180015], French GENCI-IDRIS program [2017-2018-080649], French GENCI-CINES program [2017-2018-080649], COST action [CM-1006], Swiss National Science Foundation [200021_162430], Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2019, 58 (15), pp.10097-10110. ⟨10.1021/acs.inorgchem.9b01237⟩
Inorganic Chemistry, 2019, 58 (15), pp.10097-10110. ⟨10.1021/acs.inorgchem.9b01237⟩

مصطلحات موضوعية: order regular approximation, 010405 organic chemistry, Chemistry, u-iv, Electronic structure, Crystal structure, 010402 general chemistry, Uranyl, 01 natural sciences, single-molecule-magnet, 0104 chemical sciences, exchange coupling-constants, Inorganic Chemistry, Core (optical fiber), Crystallography, chemistry.chemical_compound, correlation-energy, actinide complexes, [CHIM]Chemical Sciences, Single-molecule magnet, Physical and Theoretical Chemistry, cation-cation interactions, broken symmetry approach, orbital interactions, crystal-structures

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd156fc2927a7c1b1f328ba4dda6c039
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02278397/document

المؤلفون: Gopalan Rajaraman, Stuart K. Langley, Keith S. Murray, Kuduva R. Vignesh

المصدر: Inorganic Chemistry. 56:2518-2532

مصطلحات موضوعية: Transition-Metal-Complexes, Ab initio, 010402 general chemistry, 01 natural sciences, Anisotropy Barrier, Inorganic Chemistry, Magnetization, Energy Barrier, Computational chemistry, Theoretical Perspective, Antiferromagnetism, Physical and Theoretical Chemistry, Isostructural, Gaussian-Basis Sets, Quantum-Chemistry, Exchange Coupling-Constants, 010405 organic chemistry, Chemistry, Relaxation (NMR), Magnetic susceptibility, 0104 chemical sciences, Magnetic field, Zn-Dy, Crystallography, Single-Molecule Magnets, Diamagnetism, Ligand Substitution

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5539367cece32a78cf315956b4248c28
https://doi.org/10.1021/acs.inorgchem.6b02720

المؤلفون: Ofelia Beatriz Oña, Josep M. Oliva Enrich, Gustavo E. Massaccesi, Alicia Torre, Diego Ricardo Alcoba, Luis Lain

المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
Digital.CSIC. Repositorio Institucional del CSIC
instname

مصطلحات موضوعية: SPIN POPULATION, Spin states, Ciencias Físicas, Spin population, Transferability, Spin hamiltonian, 010402 general chemistry, 01 natural sciences, Heisenberg spin hamiltonian, SPIN EXCHANGE COUPLING CONSTANTS, purl.org/becyt/ford/1 [https], symbols.namesake, CARBORANES, Spin exchange coupling constants, Quantum mechanics, 0103 physical sciences, Physical and Theoretical Chemistry, Carboranes, Eigenvalues and eigenvectors, Physics, Coupling constant, 010304 chemical physics, Spins, Física, purl.org/becyt/ford/1.3 [https], 0104 chemical sciences, HEISENBERG SPIN HAMILTONIAN, Astronomía, symbols, Condensed Matter::Strongly Correlated Electrons, Hamiltonian (quantum mechanics), CIENCIAS NATURALES Y EXACTAS

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47f7360efe7fda8f1613d3f196d8eaa4
http://sedici.unlp.edu.ar/handle/10915/99802

المؤلفون: Tarazona H.S., Alayo W., Landauro C.V., Quispe-Marcatoma J.

مصطلحات موضوعية: Anisotropy, Binary alloys, Conjugate gradient method, Exchange coupling, Ferrimagnetic materials, Iridium alloys, Iron alloys, Magnetic anisotropy, Magnetic devices, Magnetic materials, Magnetoresistance, Manganese alloys, Nickel alloys, Numerical methods, Exchange coupling constants, Exchange-bias fields, Magnetic anisotropy field, Magnetization measurements, Numerical calculation, Spin valve, Sputtering deposition, Theoretical modelling, Cobalt alloys

Relation: Journal of Magnetism and Magnetic Materials; CONV-000218-2014-FONDECYT; http://hdl.handle.net/20.500.12390/584; 2-s2.0-85028995952

الاتاحة: https://hdl.handle.net/20.500.12390/584
https://doi.org/10.1016/j.jmmm.2017.09.004

المؤلفون: VIGNESH, KR, LANGLEY, SK, MOUBARAKI, B, MURRAY, KS, RAJARAMAN, G

المصدر: IndraStra Global.

مصطلحات موضوعية: EXCHANGE COUPLING-CONSTANTS, FIELD SPLITTINGS, LANTHANIDE COMPLEXES, THEORETICAL PERSPECTIVE, GROUND-STATE, QUANTUM-CHEMISTRY, GAUSSIAN-BASIS SETS, ANISOTROPY BARRIER, TRANSITION-METAL-COMPLEXES, ATOMS LI

URL الوصول: https://explore.openaire.eu/search/publication?articleId=issn23813652::5f380829577d9fad68403ca2667f3d22
http://dspace.library.iitb.ac.in/xmlui/handle/100/24796

المؤلفون: Florian Winter, Rainer Pöttgen, Gopalan Rajaraman, Lea Fohlmeister, Kuduva R. Vignesh, Cameron Jones, Keith S. Murray, Boujemaa Moubaraki

المصدر: Dalton Transactions. 44:1700-1708

مصطلحات موضوعية: chemistry.chemical_classification, Exchange Coupling-Constants, Transition-Metal-Complexes, Dimer, Diamond Core, Magnetic-Properties, Ion, Coordination complex, 2fe-2s Cluster, Inorganic Chemistry, chemistry.chemical_compound, Crystallography, Chalcogen, chemistry, Intermediate X, Mössbauer spectroscopy, X-ray crystallography, Methane Monooxygenase, Reactivity (chemistry), Spin Ground-State, Gaussian-Basis Sets, Escherichia-Coli, Coordination geometry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f03946ebc496101076e477d6eded774
https://doi.org/10.1039/c4dt03081h

المؤلفون: Stergios Piligkos, Peter M. Oppeneer, Frithjof Nolting, Stefano Rusponi, Jesper Bendix, Magnus Schau-Magnussen, Zaher Salman, Oliver Waldmann, Christian Aa. Thuesen, Høgni Weihe, Md. Ehesan Ali, Kasper S. Pedersen, Hannu Mutka, Cinthia Piamonteze, Harald Brune, Jan Dreiser

المصدر: Chem. Sci.. 3:1024-1032

مصطلحات موضوعية: Crystal-Structure, Exchange Coupling-Constants, Magnetic moment, Condensed matter physics, Magnetic circular dichroism, Chemistry, Chromium(Iii) Complexes, Wave Method, General Chemistry, High-Spin, Dichromium(Iii) Complex, Nanomagnet, Substituted Tetrahydrosalen Derivatives, Anisotropy Barrier, Magnetization, Crystallography, Ferromagnetism, Ferrimagnetism, Superexchange, Antiferromagnetism, Metal-Complexes, Magnetic Circular-Dichroism

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16a97f223e057400376d339ff22c2c01
https://doi.org/10.1039/c2sc00794k

المؤلفون: Gopalan Rajaraman, Tulika Gupta

المصدر: IndraStra Global.

مصطلحات موضوعية: Transition-Metal-Complexes, Trigonal Bipyramidal Ni(Ii), 010402 general chemistry, Mononuclear Lanthanoid Complexes, 01 natural sciences, Catalysis, Section (fiber bundle), Bridged Manganese Dimers, Density-Functional Theory, Zero-Field Splittings, Quantum mechanics, Materials Chemistry, Molecule, Anisotropy, Halide Ligands Affect, Single-Ion Magnet, Exchange Coupling-Constants, 010405 organic chemistry, Chemistry, Degenerate energy levels, Exchange interaction, Isotropy, Metals and Alloys, General Chemistry, Coupling (probability), 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Chemical physics, Magnet, Ceramics and Composites, Iron-Sulfur Clusters

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6372a9a2c864233e1ddffe466352f282

المؤلفون: Sambhu N. Datta, Md. Ehesan Ali

المصدر: Journal of Molecular Structure: THEOCHEM. 775:19-27

مصطلحات موضوعية: Natural Magnetic Orbital, Transition-Metal-Complexes, Ab initio, Broken Symmetry Approach, Orbital overlap, Biochemistry, Molecular physics, Effective-Hamiltonians, Delocalized electron, Density-Functional Theory, Atomic orbital, Binuclear Complexes, Physical and Theoretical Chemistry, Coupling constant, Crystal-Structure, Broken-Symmetry, Exchange Coupling-Constants, Magnetostructural Correlations, Condensed matter physics, Chemistry, Ab-Initio, Orbital Interactions, Condensed Matter Physics, Superexchange, Intramolecular force, Density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b95ebf8102c0980cc5ad200bd1f769b
https://doi.org/10.1016/j.theochem.2006.06.043

المؤلفون: Sambhu N. Datta, Md. Ehesan Ali

المصدر: The Journal of Physical Chemistry A. 110:2776-2784

مصطلحات موضوعية: Coupling constant, Nitroxide mediated radical polymerization, Exchange Coupling-Constants, Transition-Metal-Complexes, Ground-State, Chemistry, Ab-Initio, Aromaticity, Orbital overlap, Orbital Interactions, Molecular physics, law.invention, Effective-Hamiltonians, law, Computational chemistry, Molecular orbital, Density functional theory, Imino Nitroxide, Intramolecular Magnetic Interaction, Binuclear Complexes, Physical and Theoretical Chemistry, Electron paramagnetic resonance, Ground state, Dft Calculations

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13a74835f3669b061a149981b199bfab
https://doi.org/10.1021/jp057083w

المؤلفون: ALI, ME, DATTA, SN

مصطلحات موضوعية: Orla, In The First Author I Am Unsure If Md Is A Title For The Man Or If Its Part Of His Name, Intramolecular Magnetic Interaction, Transition-Metal-Complexes, Exchange Coupling-Constants, Broken Symmetry Approach, Spin States, Diarylethene, Dimers, Ring, Dft

Relation: JOURNAL OF PHYSICAL CHEMISTRY A,110(36)10525-10527; http://dx.doi.org/10.1021/jp064913c; http://dspace.library.iitb.ac.in/xmlui/handle/10054/13997; http://hdl.handle.net/100/207

الاتاحة: http://dspace.library.iitb.ac.in/xmlui/handle/10054/13997
https://doi.org/10.1021/jp064913c
http://hdl.handle.net/100/207

المؤلفون: Fink, Karin, Staemmler, Volker

المصدر: Molecular physics

مصطلحات موضوعية: ddc:540, 2nd-order perturbation-theory, ab-initio, CAS-CI, cluster, energy differences, ferredoxin, hartree-fock, magnetic exchange coupling constants, magnetostructural dynamics, ni(ii) complexes, relaxation energies, superexchange interaction, superexchange interactions, transition metal complexes, transition-metal dimers, variational calculation

وصف الملف: 2594–2605

Relation: urn:issn:0026-8976

الاتاحة: https://bibliographie.ub.rub.de/entry/6d8ed40e-5932-411b-a8ad-6a08add8a8e1

المؤلفون: Zhang, Yi-Quan, Luo, Cheng-Lin, Wang, Bing-Wu, Gao, Song

المساهمون: Wang, BW (reprint author), Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Nanjing Normal Univ, Sch Phys Sci & Technol, Nanjing 210023, Jiangsu, Peoples R China.

المصدر: PubMed ; SCI ; EI

مصطلحات موضوعية: SINGLE-MOLECULE MAGNET, EXCHANGE COUPLING-CONSTANTS, GAUSSIAN-BASIS SETS, ATOMS LI, BEHAVIOR, BARRIER, SYSTEMS, KR

Relation: JOURNAL OF PHYSICAL CHEMISTRY A.2013,117,(42),10873-10880.; 654889; http://hdl.handle.net/20.500.11897/149738; WOS:000326259700007

الاتاحة: https://hdl.handle.net/20.500.11897/149738
https://doi.org/10.1021/jp4044495

المؤلفون: Zhang ShiYuan, Wang BingWu, Xu Na, Shi Wei, Gao Song, Cheng Peng

المساهمون: Wang, BW (reprint author), Nankai Univ, Key Lab Adv Energy Mat Chem MOE, Dept Chem, Tianjin 300071, Peoples R China., Nankai Univ, Key Lab Adv Energy Mat Chem MOE, Dept Chem, Tianjin 300071, Peoples R China., Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China., Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China.

المصدر: SCI ; EI

مصطلحات موضوعية: crystal structure, binuclear complex, magnetic property, DFT calculation, SINGLE-MOLECULE MAGNET, EXCHANGE COUPLING-CONSTANTS, COORDINATION POLYMERS, COMPLEXES, LIGANDS, STATE, SPIN, PSEUDOHALIDE, CLUSTER, 1D

Relation: SCIENCE CHINA-CHEMISTRY.2012,55,(6),942-950.; 875288; http://hdl.handle.net/20.500.11897/232895; WOS:000305238400011

الاتاحة: https://hdl.handle.net/20.500.11897/232895
https://doi.org/10.1007/s11426-012-4562-5