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Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation
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Gauge-origin independent magneto-optical activity within coupled cluster response theory
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Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors
D. M. Schneider, M. C. Caputo, M. B. Ferraro and J. C. Facelli International Journal of Molecular Sciences 1(4) 75 (2000) https://doi.org/10.3390/ijms1040075
B3LYP density functional calculations of 1 H and 13 C nuclear shielding constants of some unsymmetric N , N ′-dipyridyl ureas and a further insight into their molecular conformations
Theoretical Analysis of 31P NMR Chemical Shifts in Vanadium Phosphorus Oxides
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Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence
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Theoretical determination of the1H NMR spectrum of ethanol
Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯O hydrogen-bonded complexes of simple organic molecules
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In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts
Fernando P. Cossío, Iñaki Morao, Haijun Jiao and Paul von Ragué Schleyer Journal of the American Chemical Society 121(28) 6737 (1999) https://doi.org/10.1021/ja9831397
A DFT and 59Co Solid-State NMR Study of the Second-Sphere Interaction in Polyammonium Macrocycles Cobalt Cyanide Supercomplexes
Ping Zhou, Steve C. F. Au-Yeung and Xiao-Ping Xu Journal of the American Chemical Society 121(5) 1030 (1999) https://doi.org/10.1021/ja981924d
Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)
Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model
Roberto Cammi, Benedetta Mennucci and Jacopo Tomasi The Journal of Chemical Physics 110(16) 7627 (1999) https://doi.org/10.1063/1.478674
The Fe57 nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional
Pauling's Legacy - Modem Modelling of the Chemical Bond
Pl Dahle, Kenneth Ruud, Trygve Helgaker and Peter R. Taylor Theoretical and Computational Chemistry, Pauling's Legacy - Modem Modelling of the Chemical Bond 6 147 (1999) https://doi.org/10.1016/S1380-7323(99)80008-9
Lewis Acid Behavior of ReO2F3: Synthesis of (ReO2F3)∞, ReO2F4-, Re2O4F7-, Re3O6F10-, and ReO2F3(CH3CN) and Study by NMR Spectroscopy, Raman Spectroscopy, and Density Functional Theory Calculations; and X-ray Structures of [Li][ReO2F4], [K][Re2O4F7], [K][Re2O4F7]·2ReO2F3, [Cs][Re3O6F10], and ReO3F(CH3CN)2·CH3CN
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NMR vs. molecular modelling. Part II—steroid chemical shift calculations
Theoretical calculations of the nuclear magnetic shielding tensors and analysis of the 13C NMR spectra of the tricyano(terpyridine)ruthenate(II) complex
Syntheses of Dialkali Metal Complexes of Tetrakis(dimethylsilyl)ethylene: [(HMe2Si)2C=C(SiMe2H)2]2−[M+(ligand)n]2. Evidence for SiH–Alkali Metal Agostic Interactions
Masaaki Ichinohe, Akira Sekiguchi, Masae Takahashi and Hideki Sakurai Bulletin of the Chemical Society of Japan 72(8) 1905 (1999) https://doi.org/10.1246/bcsj.72.1905
Rovibrationally averaged magnetizability, rotational g factor, and indirect spin–spin coupling of the hydrogen fluoride molecule
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Current Density Maps, Magnetizability, and Nuclear Magnetic Shielding Tensors for Anthracene, Phenanthrene, and Triphenylene
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Electronic and magnetic properties of nanographite ribbons
Jian Zhi Hu, Julio C. Facelli, Donald W. Alderman, Ronald J. Pugmire and David M. Grant Journal of the American Chemical Society 120(38) 9863 (1998) https://doi.org/10.1021/ja9816786
MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O17O16O and 17O16O16O
Reassessment of the Electronic and Molecular Structure, Bonding, and Stability of Zerovalent Nickel Acetylene Complexes by the Density Functional Method
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Density Functional Theory Calculations of the Structure and the 15N and 13C Chemical Shifts of Methyl Bacteriopheophorbide a and Bacteriochlorophyll a
Theory-Assisted Determination of Absolute Stereochemistry for Complex Natural Products via Computation of Molar Rotation Angles
Rama K. Kondru, Peter Wipf and David N. Beratan Journal of the American Chemical Society 120(9) 2204 (1998) https://doi.org/10.1021/ja973690o
4,8,12,16-Tetra-tert-butyl-s-indaceno[1,2,3-cd:5,6,7-c‘d‘]diphenalene: A Four-Stage Amphoteric Redox System
Kenji Ohashi, Takashi Kubo, Takashi Masui, Kagetoshi Yamamoto, Kazuhiro Nakasuji, Takeji Takui, Yasushi Kai and Ichiro Murata Journal of the American Chemical Society 120(9) 2018 (1998) https://doi.org/10.1021/ja970961m
Experimental and Theoretical ab Initio Study of the 13C−13C Spin−Spin Coupling and 1H and 13C Shielding Tensors in Ethane, Ethene, and Ethyne
Jaakko Kaski, Perttu Lantto, Juha Vaara and Jukka Jokisaari Journal of the American Chemical Society 120(16) 3993 (1998) https://doi.org/10.1021/ja972936m
The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model
Kenneth Ruud, Hans Ågren, Pål Dahle, Trygve Helgaker, Antonio Rizzo, Sonia Coriani, Henrik Koch, Kristian O. Sylvester-Hvid and Kurt V. Mikkelsen The Journal of Chemical Physics 108(2) 599 (1998) https://doi.org/10.1063/1.475422
Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new O17 absolute shielding scale
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A Theoretical Study of 31P and 95Mo NMR Chemical Shifts in M(CO)5PR3 (M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) Based on Density Functional Theory and Gauge-Including Atomic Orbitals
