Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex

Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)-Oxo Complexes by DFT

(2015) Andrea Borgogno et al.   CHEMISTRY-A EUROPEAN JOURNAL

Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

(2015) Bob Martin et al.   JOURNAL OF CHEMICAL PHYSICS

Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

(2015) Kamal Sharkas et al.   Journal of Chemical Theory and Computation

1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study

(2015) Syed Awais Rouf et al.   Journal of Chemical Theory and Computation

Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

(2015) Frédéric Gendron et al.   Journal of Physical Chemistry Letters

Conformational analysis, part 43. A theoretical and LIS/NMR investigation of the conformations of substituted benzamides

(2015) Raymond J. Abraham et al.   MAGNETIC RESONANCE IN CHEMISTRY

Modeling EPR parameters of nitrogen containing conjugated radical cations

(2015) L. Hermosilla et al.   RSC Advances

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties

(2014) Jochen Autschbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

The characterization of the saddle shaped nickel(iii) porphyrin radical cation: an explicative NMR model for a ferromagnetically coupled metallo-porphyrin radical

(2014) Ru-Jen Cheng et al.   CHEMICAL COMMUNICATIONS

Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models

(2014) Frédéric Gendron et al.   CHEMISTRY-A EUROPEAN JOURNAL

Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra

(2014) Andrea Borgogno et al.   DALTON TRANSACTIONS

Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate

(2014) Frédéric Gendron et al.   INORGANIC CHEMISTRY

Density matrix renormalization group forab initioCalculations and associated dynamic correlation methods: A review of theory and applications

(2014) Takeshi Yanai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum

(2014) Benjamin P. Pritchard et al.   JOURNAL OF CHEMICAL EDUCATION

Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases

(2014) Tran Nguyen Lan et al.   Journal of Chemical Theory and Computation

1H NMR spectra part 31:1H chemical shifts of amides in DMSO solvent

(2014) Raymond J. Abraham et al.   MAGNETIC RESONANCE IN CHEMISTRY

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host–guest systems

(2014) William C. Isley III et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(ii)

(2014) Jiří Mareš et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NMR chemical shift as analytical derivative of the Helmholtz free energy

(2013) Willem Van den Heuvel et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting

(2013) Alessandro Soncini et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling

(2013) Prakash Verma et al.   Journal of Chemical Theory and Computation

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

(2013) Stanislav Komorovsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

1H NMR spectra. Part 30:1H chemical shifts in amides and the magnetic anisotropy, electric field and steric effects of the amide group

(2013) Raymond J. Abraham et al.   MAGNETIC RESONANCE IN CHEMISTRY

Paramagnetic NMR Shifts for Saddle-Shaped Five-Coordinate Iron(III) Porphyrin Complexes with Intermediate-Spin Structure

(2012) Ching-Chin Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Development of Iron(II) Complexes as ParaCEST MRI Contrast Agents

(2012) Sarina J. Dorazio et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Iron(II) Complexes Containing Octadentate Tetraazamacrocycles as ParaCEST Magnetic Resonance Imaging Contrast Agents

(2012) Sarina J. Dorazio et al.   INORGANIC CHEMISTRY

Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand–Metal Bonding

(2012) Ben Pritchard et al.   INORGANIC CHEMISTRY

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts

(2012) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

(2012) Prakash Verma et al.   Journal of Chemical Theory and Computation

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy

(2012) Willem Van den Heuvel et al.   PHYSICAL REVIEW LETTERS

Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules

(2011) Michael Seth et al.   CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Zero-field splittings from density functional calculations: Analysis and improvement of known methods

(2011) Sebastian Schmitt et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory

(2011) Jochen Autschbach et al.   Journal of Chemical Theory and Computation

Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

(2011) Monika Srebro et al.   Journal of Chemical Theory and Computation

Scalar Relativistic Computations of Nuclear Magnetic Shielding andg-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals

(2011) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Magnetic Properties of Ni2+(aq) from First Principles

(2011) Jiří Mareš et al.   Journal of Chemical Theory and Computation

Iron(II) PARACEST MRI Contrast Agents

(2011) Sarina J. Dorazio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches

(2011) Jochen Autschbach et al.   THEORETICAL CHEMISTRY ACCOUNTS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling

(2010) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT

(2010) Federico Rastrelli et al.   MAGNETIC RESONANCE IN CHEMISTRY

1H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory

(2009) Helmi Liimatainen et al.   CANADIAN JOURNAL OF CHEMISTRY

Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition-Metal Complexes

(2009) Federico Rastrelli et al.   CHEMISTRY-A EUROPEAN JOURNAL

Magnitude of Finite-Nucleus-Size Effects in Relativistic Density Functional Computations of Indirect NMR Nuclear Spin-Spin Coupling Constants

(2009) Jochen Autschbach   CHEMPHYSCHEM

Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds

(2009) Martin Kaupp et al.   COORDINATION CHEMISTRY REVIEWS

Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case

(2009) Christoph van Wüllen   JOURNAL OF CHEMICAL PHYSICS

Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem

(2009) Patrick Nichols et al.   Journal of Chemical Theory and Computation

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds

(2009) Salvador Moncho et al.   Journal of Chemical Theory and Computation

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations

(2009) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State

(2008) Teemu O. Pennanen et al.   PHYSICAL REVIEW LETTERS