Tiana, Davide; Hendon, Christopher H.; Walsh, Aron. Spin–spin coupling is the coupling of the intrinsic angular momentum of different particles. The surface area, pore vol. coordinates are given. Abstract. What background do we need? results, together with existing magnetic susceptibility and EPR data, are discussed considering the crystal structure and the superexchange paths connecting the copper ions in Cu(L-alanine)2. In this paper, we present a motivation and brief review of the ongoing effort to port QUANTUM ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing. exceeding 100 K for the case of Mn. Find more information about Crossref citation counts. • We need an understanding of the magnetic properties of atoms and/or open-shell ions. In addn., extensive, high-pressure, exptl. A Joint Solid-State NMR and DFT Study, NMR chemical shifts of urea loaded copper benzoate. frameworks (MOFs), HKUST-1 and STAM-1, was used to obtain 13C MAS NMR spectra using a spin-echo pulse sequence at natural abundance levels, and frequency-stepped acquisition was employed to ensure uniform excitation of resonances over a wide frequency range. calcns. of the shieldings confirms the dominant importance of the Fermi-contact shifts, but contributions from spin-orbit dependent terms are frequently also nonnegligible. For the first time, we report the experimental and theoretical studies on hyperfine interaction vs. spin–orbit coupling in one thin film of organic semiconductor poly [9,9-di-n-hexyl-fluorenyl-2,7-diyl] and the dramatic influence of doping the PFO with complexes of bis [2-(2′-benzothienyl)-pyridinato-N, C3′] iridium (acetyl-acetonate). The Mn, Fe, Co, Ni, and Cu versions of CPO-27 are predicted to be anti-ferromagnetic in their ground states. The ESR results revealed size-dependent spin distributions and hyperfine structures, which are sensitive to subtle changes in the carbon cage and the configuration of the yttrium nitride cluster. and cage-like structures; undo and redo is graphical user interface operations; and significant performance improvements in rendering isosurfaces and calcg. The g‐values and hyperfine coupling of amino acid radicals in proteins: comparison of experimental measurements with ab initio calculations † Sun Un. The article provides an overview of its current possibilities and documents its efficiency. and activation procedures. Effects of zero-field splittings in high-spin systems are approx. The basis sets were obtained according to the scheme previously described by. Compared to 13C detection, we show that 1H detection leads to a 3-fold enhancement in sensitivity for 1H-13C 2D correlation expts. In addition, quantum chemical methods can provide detailed information about the given property, such as the magnitude of the contributions from different mechanisms or the dependence on, for example, geometry or environment. Selectivities for CO2 over CH4 or N2 were calcd. The calcn. A review. Quantum chemical calculations have been carried out to understand better solvent effects on the isotropic muon and proton hyperfine coupling constants in the C6H6Mu• radical. A. Weil, J. R. Bolton, and J. E. Wertz. in BH4-, BF, AlH, AlF, SiH4, SiF4, PH3, PF3, H2S, SF6, HCl, and ClF at the level of d. functional theory using the Becke three parameter Lee-Yang-Parr and the 2nd order polarization propagator approxn. Rapp, Raul E.; de Souza, Edson P.; Godfrin, Henri; Calov, Rafael. We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft pseudopotentials (PPs) for all elements of the periodic table from H to Pu. heat measurements are reported in the temp. Condensed matter : an Institute of Physics journal, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A280%3ADC%252BC3Mjltl2lug%253D%253D&md5=da053fa748721b6b381051a20e7a7f53, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXnsV2ms7c%253D&md5=ea56cd9e30b3718b86b1ec5de0f208d0, Optimized Basis Sets for the Calculation of Indirect Nuclear Spin-Spin Coupling Constants Involving the Atoms B, Al, Si, P, and Cl, Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3cXpvVeisbo%253D&md5=802fff74bd50f0b253606e2d5130342e, Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: Aug-Cc-PVTZ-J for the 3d Atoms Sc-Zn, Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn, Journal of chemical theory and computation, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A280%3ADC%252BC28vkvVynsA%253D%253D&md5=da5b5d143fc22a3229e1f1133336d977, Pseudopotentials Periodic Table: From H to Pu, Pseudopotentials periodic table: From H to Pu, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXhtlKht7vP&md5=ca160e9de8bf835c1ffee416aed3b2e2, Density Functional Calculations of NMR Shielding Tensors for Paramagnetic Systems with Arbitrary Spin Multiplicity: Validation on 3d Metallocenes, Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD2sXosVGgtw%253D%253D&md5=c448f1513d14a952c491501e1b5a4d7a, Electron Spin Resonance and Electronic Spectra and Crystal and Molecular Structures of Copper(II) Amino Acid Complexes, Electron spin resonance and electronic spectra and crystal and molecular structures of copper(II) amino acid complexes, Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaL2sXnslekug%253D%253D&md5=461eea2d1b32f873531e4671a9c52623, High-Resolution Solid-State 13C NMR Spectroscopy of the Paramagnetic Metal-Organic Frameworks, STAM-1 and HKUST-1, High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal-organic frameworks, STAM-1 and HKUST-1, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC38XhvVajsrvO&md5=10a73e57763a32128cd2edee628d4038, VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3MXhsFSisrvP&md5=885fbd9420ed18838813d6b0166f4278, The Exchange Interactions and Magnetic Behaviour of Cu(L-Alanine)2: Specific Heat Measurements, The exchange interactions and magnetic behavior of Cu(L-alanine)2: specific heat measurements, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK2MXhtVSlsb7K&md5=8dc4a22cf5eaa72d05c1d06123b238f4, CW and Pulsed ESR Spectroscopy of Cupric Ions in the Metal-Organic Framework Compound Cu3(BTC)2, Ligand Design for Long-Range Magnetic Order in Metal-Organic Frameworks, Ligand design for long-range magnetic order in metal-organic frameworks, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXhsFyqsL3L&md5=a5731cab01db5b330e77d4389f050e73, When Metal Organic Frameworks Turn into Linear Magnets, When metal organic frameworks turn into linear magnets, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXmvFSls7c%253D&md5=df53e634730c82182ffdfe1fbf720d70, A Combined Experimental and Quantum Chemical Study of CO2 Adsorption in the Metal-Organic Framework CPO-27 with Different Metals, A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhtFOks7jE&md5=5bdbe610e5e61aad125a36124dfb44eb, Impact of Dehydration and Mechanical Amorphization on the Magnetic Properties of Ni(II)-MOF-74, Impact of dehydration and mechanical amorphization on the magnetic properties of Ni(II)-MOF-74, Journal of Materials Chemistry C: Materials for Optical and Electronic Devices, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXnsVCqt7o%253D&md5=99d5a6b890ea31cfeb62174d69f38dac, AIST:Spectral Database for Organic Compounds, SDBS, NMR Predictors from The PPs are tested on the lattice consts. © 1997-2021 LUMITOS AG, All rights reserved, https://www.chemeurope.com/en/encyclopedia/Hyperfine_coupling.html, Your browser is not current. Agreement with 13C NMR shift tensors from solid-state expts. Hyperfine interactions can be used to provide a wealth of information about the sample such as the number and identity of atoms in a molecule or compound, as well as their distance from the … 8H2O, termed CPO-27-M (M = Co, Zn; H4dhtp = 2,5-dihydroxy-terephthalic acid) was studied by in situ variable temp. The hyperfine coupling anisotropies on the Mn III site depend sensitively on structural distortions for a d 4 ion. The basis sets are generally contracted, and molecular orbital coefficients are used as contraction coefficients. except in the case of [Cu(DL-alaO)2(H2O)]. ACD/Labs | Accurate 1D and 2D NMR prediction, Your Mendeley pairing has expired. However, the hyperfine coupling is weak, which can be used to argue that the paramagnetic centers have a certain distance from the protons they are coupled with. of Mathematics and Physics, University of The ion pairs formed by the biphenylene radical anion with all the alkali metal ions have been investigated by e.s.r. A joint solid-state NMR and DFT study, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXptlOqtr8%253D&md5=6aa9c1049b6164ae584602099830d83d, Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study, Paramagnetic NMR of phenolic oxime copper complexes: Joint experimental and density functional study, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XhsVOqsbjF&md5=d63e0fe8941f360007dff03f34e02d23, Remarkable Reversal of 13C-NMR Assignment in D1, D2 Compared to D8, D9 Acetylacetonate Complexes: Analysis and Explanation Based on Solid-State MAS NMR and Computations, Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXlsVSku7g%253D&md5=0126c3ae770d314327a4a62cda6c60b6, Unraveling the Arrangement of Al and Fe within the Framework Explains the Magnetism of Mixed-Metal MIL-100(Al,Fe), https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXkvVCmu7c%253D&md5=449bc83aca1d2f5ace6b3eb9afaf2eaa, 6Li MAS NMR Spectroscopy and First-Principles Calculations as a Combined Tool for the Investigation of Li2MnSiO4 Polymorphs, 6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3cXlsFamsLk%253D&md5=706e15e34a874787c49d44ce7e6ca529, Li2FeSiO4 Polymorphs Probed by 6Li MAS NMR and 57Fe Mössbauer Spectroscopy, Li2FeSiO4 polymorphs probed by 6Li MAS NMR and 57Fe Mossbauer spectroscopy, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3MXmtFShtL8%253D&md5=549e2cb9bbe334f929608faaaaa7dff6, Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhvVOkur%252FL&md5=0fdb105a548e79a50695dac424d40fa1, The Crystal Structure of the Copper Complex of L-Alanine, Crystal structure of the Cu complex of L-alanine, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaF28Xkt1Gks70%253D&md5=6f2ba653ae2ea1310743096a0dc55604, A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n, A chemically functionalizable nanoporous material [Cu3(TMA)2(H2O)3]n, American Association for the Advancement of Science, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK1MXhsFeitLc%253D&md5=8f6f372b015fa0e2bbb7e8bfd316b663, Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped Secondary Building Units, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD2MXjtFGmtg%253D%253D&md5=0ad22a135cba65fb519eae17258dc4c8, Structural Changes and Coordinatively Unsaturated Metal Atoms on Dehydration of Honeycomb Analogous Microporous Metal-Organic Frameworks, Structural changes and coordinatively unsaturated metal atoms on dehydration of honeycomb analogous microporous metal-organic frameworks, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD1cXltVOktLc%253D&md5=d5c2054b96d287d7a1e9869201cc40b3, Observation of 1H-13C and 1H-1H Proximities in a Paramagnetic Solid by NMR at High Magnetic Field under Ultra-Fast MAS, Observation of 1H-13C and 1H-1H proximities in a paramagnetic solid by NMR at high magnetic field under ultra-fast MAS, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXitFGlsQ%253D%253D&md5=34c8cd62f8c1a17599171c3058e5c344, Significant Improvement of Surface Area and CO2 Adsorption of Cu-BTC via Solvent Exchange Activation, Significant improvement of surface area and CO2 adsorption of Cu-BTC via solvent exchange activation, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhsVShsLzE&md5=40d9e1f5f1c0f0bc00acf40a5548fb0f, Greener Synthesis of Cu-MOF-74 and Its Catalytic Use for the Generation of Vanillin, Greener synthesis of Cu-MOF-74 and its catalytic use for the generation of vanillin, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXivFGlu74%253D&md5=cf2ddf843ebe803424119b1ea66bb8d2, Wiley Interdisciplinary Reviews: Computational Molecular Science, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC38XhvFGls7s%253D&md5=a753e33a6f9a326553295596f5c754e5, Software Update: The ORCA Program System, Version 4.0, QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, Journal of physics. In this work we have focussed on the hyperfine coupling. The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. of 13C longitudinal relaxation times, we have been able to assign the 1H and 13C signals of each L-alanine ligand. functional and is further improved by admixt. at the metal desorbs only when almost all the bulk H2O in the pores has disappeared. Zero-field splitting effects on isotropic shifts tend to be small or negligible. We used a solvothermal method to synthesize copper based MOFs (Cu-BTC) using six different solvents (chloroform, dichloromethane, acetone, ethanol, methanol and water) in the activation process. frameworks (MOFs) came very recently into the spotlight of material science for their unique properties and potential new fields of application. In which a is the hyperfine coupling constant, m I is the nuclear spin quantum number. The hyperfine coupling term \(A\) has two components arising from both an isotropic term, \(a_{iso}\), and in the … Spin-spin structure (J-J splitting) in NMR spectroscopy. of SCF calcns. Compared to previous implementations, the methodol. MOF-74 displays regular quasilinear chains of open-shell transition-metal atoms, which are well sepd. NMR spectroscopy is a powerful tool for structural analysis of solids, especially if it is complemented by computations of NMR observables, such as chemical shifts and quadrupole coupling constants. using an MP2-based QM/MM method are in good agreement with those obtained from expts. To use all functions of this page, please activate cookies in your browser. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Gaussian basis functions and is fully parallelized. The performance of relativistic density functional theory (DFT) methods has been investigated for the calculation of the recently measured hyperfine coupling constants of hexafluorido complexes [ReF 6] 2− and [IrF 6] 2−. 19, SI-1000 Ljubljana, Slovenia, University Hyperfine coupling in EPR is analogous to spin-spin coupling in NMR. G. Jeschke, in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2015 CW EPR. calcns. J-coupling between pairs of nuclear spins is an important feature of nuclear magnetic resonance (NMR) spectroscopy as it can provide detailed information about the structure and conformation of molecules. Selective 13C isotopic labeling of the org. There are two kinds of hyperfine coupling: 1) coupling of the electron magnetic moment to the magnetic moment of its own nucleus; and 2) coupling of the electron to a nucleus of a different atom, called super hyperfine splitting. of nuclear shieldings for paramagnetic mols. Moreover, hyperfine coupling splittings are of particular importance in ISM chemistry because some molecular species identified in the ISM are revealed by their hyperfine structures (McGuire, 2018, Lovas et al., 2006). Canepa, Pieremanuele; Chabal, Yves J.; Thonhauser, T. We investigate the existence of linear magnetism in the metal org. responsive metal-org. nature. for Heisenberg finite spin chains in order to evaluate the magnitude and characteristics of the exchange interaction. Every electron has an intrinsic magnetic moment and a spin quantum number s = ½. First, the completely uncontracted correlation consistent aug-cc-pVTZ basis sets were extended with four tight s and three tight d functions. predict Neel temps. Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R.; Dietzel, Pascal D. C.; Snurr, Randall Q. with moderate hyperfine interactions can be facilitated by the use of two two-dimensional (2D) expts. frameworks (MOFs) are significantly affected by prepn. the dx2 → dx2-y2 transitions lie at an anomalously high energy, this discrepancy being most marked when the axial bonds are very long. Due to large anisotropies of the g value, hyperfine couplings, and the zero-field splitting, most EPR spectra are much broader than the bandwidth that can be achieved in pulsed EPR.In this situation, CW measurement of the line shape is more sensitive N-Hyperfine couplings were clearly observed in the ESR spectra of charged Y 3 N@C 80 and Y 3 N@C 86 anion radicals, which are not found in the other metallofullerenes. was implemented in the ReSpect program, which allows the use of modern d. functional methods with accurate treatments of spin-orbit effects for all relevant terms up to order O(α4) in the fine structure const. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes. by the mechanochem. The hyperfine coupling magnitude and the identification of the nuclei from which the hfc arises is generally what ENDOR is used to elucidate, especially for the cases mentioned in the intro such as couplings to several nuclei or inhomogeneous broadening of a CW-EPR spectrum. of the d-d transition energies and mol. We report a class of ligands that are candidates to construct metal-org. Muratovic, Senada; Karadeniz, Bahar; Stolar, Tomislav; Lukin, Stipe; Halasz, Ivan; Herak, Mirta; Mali, Gregor; Krupskaya, Yulia; Kataev, Vladislav; Zilic, Dijana; Uzarevic, Krunoslav. of Hartree-Fock exchange in hybrid functionals. With an accout for my.chemeurope.com you can always see everything at a glance – and you can configure your own website and individual newsletter. Gorica, Slovenia, NMR Crystallography of Molecular Organics, NMR crystallography of molecular organics, Progress in Nuclear Magnetic Resonance Spectroscopy, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXnvVOlt7w%253D&md5=7f1491e600048014b1a9edfa827fa917, All-Electron Magnetic Response with Pseudopotentials: NMR Chemical Shifts, All-electron magnetic response with pseudopotentials: NMR chemical shifts, Physical Review B: Condensed Matter and Materials Physics, https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD3MXlt12rs74%253D&md5=7ae73923f2a7cc90a36a5e3c7ef2c35a, Self-Consistent Perturbation Theory of Diamagnetism, Self-consistent perturbation theory of diamagnetism. spin-crossover was rationalized by an insight into the changes of the Ni coordination sphere during the amorphization, which was provided by solid-state NMR and IR spectroscopy. of arbitrary spin multiplicity. structures. • Hyperfine coupling: arise from interactions between magnetic nuclei and the electron spin and give information about the delocalization of the unpaired 5. of Patterson functions from the structure parameters or volumetric data; integration of electron and nuclear densities by Voronoi tessellation; visualization of isosurfaces with multiple levels, detn. Dawson, Daniel M.; Jamieson, Lauren E.; Mohideen, M. Infas H.; McKinlay, Alistair C.; Smellie, Iain A.; Cadou, Romain; Keddie, Neil S.; Morris, Russell E.; Ashbrook, Sharon E. The rapid T1 relaxation time of the Cu(II)-based metal-org. studies and electronic state calcns. The structure of the intermediate phase occurring just before the framework is completely evacuated was elusive in respect to full structure soln. framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles d. functional theory. is of similar quality as for isotropic shifts. Owing to the crystal field, the isotropic hyperfine coupling constants show large shifts from the solution values, and there is significant anisotropy in the hyperfine tensors. Bond lengths, bond angles, and at. heat measured at higher temps. It is designed with the aim of generality, extendibility, efficiency, and user friendliness. contain accessible metal coordination sites after removal of all solvent. Complete activation (150° for 1 h and 10-3 bar) of Cu-MOF-74 afforded unsatd. The Hyperfine Coupling Constant. Giannozzi Paolo; Baroni Stefano; Bonini Nicola; Calandra Matteo; Car Roberto; Cavazzoni Carlo; Ceresoli Davide; Chiarotti Guido L; Cococcioni Matteo; Dabo Ismaila; Dal Corso Andrea; de Gironcoli Stefano; Fabris Stefano; Fratesi Guido; Gebauer Ralph; Gerstmann Uwe; Gougoussis Christos; Kokalj Anton; Lazzeri Michele; Martin-Samos Layla; Marzari Nicola; Mauri Francesco; Mazzarello Riccardo; Paolini Stefano; Pasquarello Alfredo; Paulatto Lorenzo; Sbraccia Carlo; Scandolo Sandro; Sclauzero Gabriele; Seitsonen Ari P; Smogunov Alexander; Umari Paolo; Wentzcovitch Renata M. QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Your browser does not support JavaScript. This splitting occurs due to hyperfine coupling (the EPR analogy to NMR’s J coupling) and further splits the fine structure (occurring from spin-orbit interaction and relativistic effects) of the spectra of atoms with unpaired electrons. Hence, these centers have a significantly larger distance to the surface OH groups rendering them to be bulk species. By validation studies with different functionals and compounds, it is shown that the values of the contraction coefficient are effectively independent of the compound used in their generation and the exchange-correlation functional employed in the calculation.
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