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List of works by Jochen Autschbach

13C–77Se and77Se–77Se spin–spin coupling tensors in carbon diselenide: NMR experiments and ZORA DFT calculations

199Hg Shielding Tensor in Methylmercury Halides: NMR Experiments and ZORA DFT Calculations

29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction

29Si DFT/NMR Observation of Spin–Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction ⬇️

scientific article published on 01 January 2011

<i>Ab initio</i> molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of [Na<sup>+</sup> [2.2.2]cryptand Na<sup>-</sup>]

scientific article published on 22 December 2020

<sup>237</sup>Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

scientific article published on 20 May 2022

A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

scientific article published in 2007

A New Reaction for Organoselenium Compounds: Alkyl Transfer from Diorganoselenium(IV) Dibromides to Alkenoic Acids To Give γ- and δ-Lactones

A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions ⬇️

scientific article

A Pseudotetrahedral Uranium(V) Complex

scientific article published on 05 July 2018

A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes.

scientific article published on 16 July 2015

A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters

scholarly article by Todd M. Alam et al published March 2008 in Chemistry of Materials

A Theoretical Study of the NMR Spin−Spin Coupling Constants of the Complexes [(NC)5Pt−Tl(CN)n]n-(n= 0−3) and [(NC)5Pt−Tl−Pt(CN)5]3-: A Lesson on Environmental Effects

scientific article published on 01 November 2003

A diuranium carbide cluster stabilized inside a C fullerene cage

scientific article published in Nature Communications

A gauge-origin independent expression for the Verdet constant within the time-dependent density functional theory

A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media.

scientific article published on 19 September 2017

A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties

scientific article published in January 2008

A quantum chemical approach to the design of chiral negative index materials

scientific article published on 01 April 2007

A revised electronic Hessian for approximate time-dependent density functional theory

scientific article published on 01 November 2008

A theoretical investigation of the remarkable nuclear spin-spin coupling pattern in [(NC)(5)Pt-Tl(CN)](-).

scientific article published in June 2001

A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexes

scientific article published in April 2003

Ab Initio Analysis of Metal-Ligand Bonding in An(COT)2 with An=Th, U in Their Ground- and Core-Excited States

scientific article published on 13 January 2020

Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes

scientific article published on 12 June 2019

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes

scientific article published on 12 September 2018

Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n- (X = Cl, Br; n = 1, 2)

scientific article published on 22 June 2020

Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics

scientific article published on 01 November 2008

Ab initio calculation of the C∕D ratio of magnetic circular dichroism

scientific article published on 01 March 2005

Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

scientific article published on 19 March 2019

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

scientific article published on 01 December 2009

Acid/base-triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenes

scientific article published on 21 November 2014

An investigation of chlorine ligands in transition-metal complexes via ³⁵Cl solid-state NMR and density functional theory calculations

scientific article

Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone

article

Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions

scientific article published on 07 October 2015

Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs

Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals

scientific article published on 01 April 2008

Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs

scientific article

Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants

scientific article published on 01 September 2007

Analyzing molecular static linear response properties with perturbed localized orbitals

scientific article published on July 2010

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms

scientific article published in June 2008

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling

scientific article published in September 2008

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms

scientific article published in April 2008

Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes

scientific article published on 01 August 2014

Assembly of Helicene-Capped N,P,N,P,N-Helicands within CuI Helicates: Impacting Chiroptical Properties by Ligand-Ligand Charge Transfer

Assembly of helicene-capped N,P,N,P,N-helicands within Cu(I) helicates: impacting chiroptical properties by ligand-ligand charge transfer

scientific article

Assembly of pi-conjugated phosphole azahelicene derivatives into chiral coordination complexes: an experimental and theoretical study

scientific article published in May 2010

Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2 derivative

scientific article published on 7 May 2015

Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes

scientific article

Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes

scientific article published on 28 August 2012

Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations

scientific article published on 17 November 2020

Back Cover: Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity (Chem. Eur. J. 10/2016)

Bimetallic Gold(I) Complexes with Ethynyl-Helicene and Bis-Phosphole Ligands: Understanding the Role of Aurophilic Interactions in their Chiroptical Properties

scientific article published on 23 March 2016

Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen.

scientific article

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

scientific article

Calculating Natural Optical Activity of Molecules from First Principles

scientific article published on May 2017

Calculating molecular electric and magnetic properties from time-dependent density functional response theory

Calculation of Dipole-Forbidden 5f Absorption Spectra of Uranium(V) Hexa-Halide Complexes

scientific article published on 29 January 2018

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

scientific article published on 06 June 2011

Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules

scientific article published on 01 February 2005

Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

scientific article published on 01 November 2006

Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods

scientific article published on 01 March 2018

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

Calculation of nuclear spin-spin coupling constants using frozen density embedding

scientific article

Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory

scientific article published in September 2005

Calculation of optical rotatory dispersion and electronic circular dichroism for tris-bidentate groups 8 and 9 metal complexes, with emphasis on exciton coupling

scientific article published on 4 March 2011

Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory

scientific article published in July 2006

Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory

scientific article published on 01 January 2007

Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation

scientific article

Calculation of the Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach

scientific article published on 01 March 2007

Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory

scientific article published in December 2007

Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone

scientific article published on August 2010

Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications

Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state

scientific article published on August 2016

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

scientific article published on 01 August 2009

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

scientific article published on 17 June 2015

Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials

scientific article published on 30 May 2023

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

Chiroptical properties of carbo[6]helicene derivatives bearing extended π-conjugated cyano substituents

scientific article published in August 2013

Circular dichroism of trigonal dihedral chromium(III) complexes: a theoretical study based on open-shell time-dependent density functional theory

scientific article published on December 2008

Circular dichroism spectrum of [Co(en)3]3+in water: A discrete solvent reaction field study

Combined experimental and computational studies of heterobimetallic Bi-Rh paddlewheel carboxylates as catalysts for metal carbenoid transformations.

scientific article published in September 2009

Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database

scientific article published in 2022

Compression of curium pyrrolidine-dithiocarbamate enhances covalency

scientific article published on 15 July 2020

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

Computational Analysis of47/49Ti NMR Shifts and Electric Field Gradient Tensors of Half-Titanocene Complexes: Structure-Bonding-Property Relationships

scientific article published on 26 July 2013

Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of183W NMR Chemical Shifts

scientific article published on 01 November 2006

Computational Modeling of the Optical Rotation of Amino Acids: A New Look at an Old Rule for pH Dependence of Optical Rotation

scientific article published on 11 March 2008

Computational Modeling of the Optical Rotation of Amino Acids: An ‘in Silico’ Experiment for Physical Chemistry

Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction

scientific article published on 25 May 2019

Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization

scientific article published on 01 June 2022

Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths

scientific article published on 15 August 2016

Computational study and molecular orbital analysis of NMR shielding, spin-spin coupling, and electric field gradients of azido platinum complexes

scientific article published on 3 August 2012

Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids.

scientific article published in September 2009

Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples

scientific article published on January 2009

Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn(2+) binding

scientific article published on 7 April 2016

Correction to "Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages"

scientific article published on 19 August 2020

Correction: Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy derivative

Corrigendum: Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes

scholarly article published in Chemistry—A European Journal

Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding

scientific article published on 22 January 2018

Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory

Curvature and Frontier Orbital Energies in Density Functional Theory

scientific article

DFT Calculations of the183W NMR Chemical Shifts in Reduced Polyoxotungstates

article published in 2006

Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties

scientific article published on 26 June 2014

Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes

article by Eva Zurek & Jochen Autschbach published October 2004 in Journal of the American Chemical Society

Density Functional Response Calculations of Dispersion Coefficients <i>C</i><sub>6</sub> and <i>C</i><sub>9</sub> of Closed- and Open-Shell Systems

scientific article published in 2022

Density Functional Study of H-D Coupling Constants in Heavy Metal Dihydrogen and Dihydride Complexes:  The Role of Geometry, Spin-Orbit Coupling, and Gradient Corrections in the Exchange-Correlation Kernel

scientific article published in July 2005

Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

article

Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen)3]2+ (M = Fe, Ru, Os).

scientific article published in June 2005

Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes

scientific article published in May 2003

Density functional computations of99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects onfac—[Ru(CO)3I3]−

scientific article published on 01 November 2006

Density functional study of tetraphenylporphyrin long-range exciton coupling

scientific article published on 21 August 2012

Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity

Density-Functional Calculation of the183W and17O NMR Chemical Shifts for Large Polyoxotungstates

Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements

scientific article published on 01 June 2002

Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional

scientific article published in September 2014

Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach

scientific article published on 27 August 2013

Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study

Development of a sum-over-states density functional theory for both electric and magnetic static response properties

article

Diastereo- and Enantioselective Synthesis of Organometallic Bis(helicene)s by a Combination of CH Activation and Dynamic Isomerization

scientific article published on 31 October 2013

Dinuclear Rhenium Complexes with a Bridging Helicene-bis-bipyridine Ligand: Synthesis, Structure, and Photophysical and Chiroptical Properties

scientific article published on 01 September 2020

Direct Spectroscopic Characterization of a Transitory Dirhodium Donor-Acceptor Carbene Complex

scientific article published in Science

Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages

scientific article published on 13 December 2019

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient

scientific article published on 14 February 2012

Double perturbation theory: a powerful tool in computational coordination chemistry

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

scientific article published on 01 February 2015

Effects of stereoelectronic interactions on the relativistic spin–orbit and paramagnetic components of the 13C NMR shielding tensors of dihaloethenes

scientific article published on 01 July 2015

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

scientific article published on September 2010

Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian

scientific article published on 01 January 2021

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

scientific article published on 23 September 2014

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory

scientific article

Electronic Structure and Properties of Berkelium Iodates.

scientific article published on 17 August 2017

Electronic and chiroptical properties of chiral cycloiridiated complexes bearing helicenic NHC ligands

scientific article published on 29 June 2016

Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory

scientific article published in February 2010

Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"

scientific article

Enantiopure Cycloiridiated Complexes Bearing a Pentahelicenic N-Heterocyclic Carbene and Displaying Long-Lived Circularly Polarized Phosphorescence

scientific article published on 19 May 2017

Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal-Organic Framework.

scientific article

Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms.

scientific article published on 13 July 2017

Enhancement of IR and VCD intensities due to charge transfer

scientific article published on 21 January 2009

Erratum: Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques [J. Chem. Phys. 129, 094105 (2008)]

scholarly article published in Journal of Chemical Physics

Erratum: “Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules” [J. Chem. Phys. 142, 054108 (2015)]

scientific article published on 01 July 2016

Exciton coupling in diketopyrrolopyrrole-helicene derivatives leads to red and near-infrared circularly polarized luminescence.

scientific article published on 15 November 2017

Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba−C60 and K−C60 Compound Clusters

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles

article

Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer

Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations

scientific article published in September 2008

Finite lifetime effects on the polarizability within time-dependent density-functional theory

scientific article published on 01 June 2005

From Hetero- to Homochiral Bis(metallahelicene)s Based on a PtIII−PtIIIBonded Scaffold: Isomerization, Structure, and Chiroptical Properties

scientific article published on 24 February 2011

Frontispiece: Long‐Lived Circularly Polarized Phosphorescence in Helicene‐NHC Rhenium(I) Complexes: The Influence of Helicene, Halogen, and Stereochemistry on Emission Properties

Frontispiz: Long‐Lived Circularly Polarized Phosphorescence in Helicene‐NHC Rhenium(I) Complexes: The Influence of Helicene, Halogen, and Stereochemistry on Emission Properties

Gas-Phase Complexes of Americium and Lanthanides with a Bis-triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations

scientific article published on 06 April 2020

Giant Faraday Rotation in Mesogenic Organic Molecules

article

Giant spin-orbit effects on (1)H and (13)C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions.

scientific article published on 26 October 2016

Helicene-grafted vinyl- and carbene-osmium complexes: an example of acid-base chiroptical switching

scientific article

Helicenes Grafted with 1,1,4,4-Tetracyanobutadiene Moieties: π-Helical Push-Pull Systems with Strong Electronic Circular Dichroism and Two-Photon Absorption

scientific article published on 03 September 2018

Highly Enantioselective Rh2(S-DOSP)4-Catalyzed Cyclopropenation of Alkynes with Styryldiazoacetates

scientific article published on 16 November 2010

Homoleptic Aryl Complexes of Uranium (IV)

scientific article published on 24 June 2019

Homoleptic Aryl Complexes of Uranium (IV)

scientific article

Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes.

scientific article

Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

scientific article published in June 2005

Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes

scientific article published on 01 June 2018

Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores

scientific article published on 11 June 2013

Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State14N NMR and DFT Study

article

Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4].

scientific article published on 17 August 2016

Iridium(III) Complexes Containing 1,10-Phenanthroline and Derivatives: Synthetic, Stereochemical, and Structural Studies, and their Antimicrobial Activity

scholarly article by Mallesh Pandrala et al published 2013 in Australian Journal of Chemistry

Iron Alkynyl Helicenes: Redox-Triggered Chiroptical Tuning in the IR and Near-IR Spectral Regions and Suitable for Telecommunications Applications

scientific article published on 19 May 2016

Iron Alkynyl Helicenes: Redox-Triggered Chiroptical Tuning in the IR and Near-IR Spectral Regions and Suitable for Telecommunications Applications

scholarly article by Chengshuo Shen et al published 19 May 2016 in Angewandte Chemie

Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach

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

scientific article published on 01 August 2016

Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity.

scientific article published on 21 January 2016

Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f(1) vs 5f(2) Actinides

scientific article

Ligand effects on electronic structure and bonding in U(III) coordination complexes: a combined MCD, EPR and computational study

scientific article published on 01 October 2020

Long-Lived Circularly Polarized Phosphorescence in Helicene-NHC Rhenium(I) Complexes: The Influence of Helicene, Halogen, and Stereochemistry on Emission Properties

scientific article published on 13 March 2020

Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

scientific article published on 15 October 2013

Long‐Lived Circularly Polarized Phosphorescence in Helicene‐NHC Rhenium(I) Complexes: The Influence of Helicene, Halogen, and Stereochemistry on Emission Properties

Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes

scientific article published on 25 June 2018

Magic alkali-fullerene compound clusters of extreme thermal stability

article published in 2006

Magnetic Coupling in the Ce(III) Dimer Ce2(COT)3

scientific article published on 19 December 2018

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

scientific article published on 30 July 2014

Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region.

scientific article published in July 2017

Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions

scientific article published on 01 March 2019

Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models

scientific article published on 21 May 2014

Magnetic properties and electronic structures of Ar3U(IV)–L Complexes with Ar = C5(CH3)4H(–) or C5H5(–) and L = CH3, NO, and Cl.

scientific article published on 26 November 2014

Magnitude of Zero-Point Vibrational Corrections to Optical Rotation in Rigid Organic Molecules: A Time-Dependent Density Functional Study

article

Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants

scientific article published in September 2009

Mechanistic Studies of UV Assisted [4 + 2] Cycloadditions in Synthetic Efforts toward Vibsanin E

scientific article published on 11 August 2007

Metallahelicenes: Easily Accessible Helicene Derivatives with Large and Tunable Chiroptical Properties

scientific article published on 01 January 2010

Metallahelicenes: Easily Accessible Helicene Derivatives with Large and Tunable Chiroptical Properties

Metal−Bis(helicene) Assemblies Incorporating π-Conjugated Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by Metal Variation

scientific article published on 01 March 2009

Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity

scientific article

Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants ⬇️

scientific article published on November 12, 2010

Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics

scientific article published on 01 April 2009

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Modulation of Chiroptical and Photophysical Properties in Helicenic Rhenium(I) Systems: The Use of an N ‐(Aza[6]helicenyl)‐NHC Ligand

Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push-pull organic systems

scientific article published on 20 November 2019

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects

scholarly article in European Physical Journal D, vol. 67 no. 6, June 2013

Molecular Dynamics Computational Study of the199Hg−199Hg NMR Spin−Spin Coupling Constants of [Hg−Hg−Hg]2+in SO2Solution

scientific article published on 22 August 2007

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

scientific article published on 23 January 2019

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I

scientific article published on 01 December 2010

Multifunctional and reactive enantiopure organometallic helicenes: tuning chiroptical properties by structural variations of mono- and bis(platinahelicene)s

scientific article published on 3 November 2011

NMR J-Coupling Constants of Tl-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis

scientific article

NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT.

scientific article

NMR Measurements and Density Functional Calculations of the199Hg−13C Spin−Spin Coupling Tensor in Methylmercury Halides

scientific article published on 24 May 2007

NMR computations for carbon nanotubes from first principles: Present status and future directions

article

NMR properties of platinum--thallium bonded complexes: analysis of relativistic density functional theory results

scientific article published in October 2004

NMR spin–spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal 3JHF coupling

scientific article published on 01 August 2016

NWChem: Past, present, and future

scientific article published on 01 May 2020

Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters

scientific article published on 01 July 2010

Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6.

scientific article

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

On the Origin of Optical Activity in Tris-diamine Complexes of Co(III) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory

scientific article published on 01 January 2005

On the Origin of the Optical Activity in the d−d Transition Region of Tris-Bidentate Co(III) and Rh(III) Complexes

scientific article published on 01 December 2003

On the mechanism and selectivity of the combined C-H activation/Cope rearrangement.

scientific article

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments

scientific article published in April 2009

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

OpenMolcas: From Source Code to Insight

article published in 2019

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark

scientific article published on 21 September 2011

Optically active tetra-tert-butyl-P(5)-deltacyclene epimers: preparation, spectroscopy, dynamic equilibriums, H/D exchange, and transition-metal complex chemistry

scientific article published on 27 March 2014

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

Orbitals: Some Fiction and Some Facts

scientific article (publication date: 10 July 2012)

Palladium Acetate Revisited: Unusual Ring-Current Effects, One-Electron Reduction, and Metal-Metal Bonding

scientific article published on 03 July 2018

Paramagnetic effects on the NMR spectra of "diamagnetic" ruthenium(bis-phosphine)(bis-semiquinone) complexes.

scientific article published in June 2009

Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes

scientific article published on 06 December 2011

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies

scientific article published on 11 March 2014

Periodic Trends in Indirect Nuclear Spin−Spin Coupling Tensors: Relativistic Density Functional Calculations for Interhalogen Diatomics

scientific article published on 01 May 2002

Perspective: Relativistic effects

scientific article published on 01 April 2012

Phosphahelicenes with (Thio)Phosphinic Acid and Ester Functions by the Oxidative Photocyclisation Approach

scientific article published on 07 November 2019

Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding

scientific article published on 01 October 2018

Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy

scientific article published on 28 June 2020

Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution

scientific article

Properties of WAu12

article

Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile

scientific article published on 01 December 2019

Puzzling Lack of Temperature Dependence of the PuO2 Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations

scientific article published on 23 January 2017

Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

scientific article published on 06 December 2018

Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations.

scientific article published on 18 July 2017

Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution

scientific article published on 28 August 2013

Quadrupolar NMR relaxation of aqueous 127I-, 131Xe, and 133Cs+: A first-principles approach from dynamics to properties

scientific article published on 04 August 2020

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

scientific article published in Physical Review Letters

Reactions of gold(III) complexes with alkenes in aqueous media: generation of bis-(β-hydroxyalkyl)gold(III) complexes

Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Redox-triggered chiroptical switching activity of ruthenium(III)-bis-(β-diketonato) complexes bearing a bipyridine-helicene ligand.

scientific article published on 2 March 2018

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

scientific article published on 8 March 2013

Relativistic Density-Functional Computations of the Chemical Shift of129Xe in Xe@C60

article by Jochen Autschbach & Eva Zurek published June 2003 in Journal of Physical Chemistry A

Relativistic Effects on Electron-Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian.

scientific article published on 14 December 2016

Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes

Relativistic Effects on NMR Parameters

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

scientific article published on 01 January 2010

Relativistic calculations of magnetic resonance parameters: background and some recent developments

scientific article published on 10 February 2014

Relativistic electron densities in the four-component Dirac representation and in the two-component picture

Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides,

article published in 2009

Resonance vibrational Raman optical activity: a time-dependent density functional theory approach

scientific article published in October 2007

Rhodium(II)-Catalyzed Cross-Coupling of Diazo Compounds

Rhodium(II)-Catalyzed Cross-Coupling of Diazo Compounds

scientific article published on 14 February 2011

Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching

scientific article published on 6 October 2015

Ruthenium-Vinylhelicenes: Remote Metal-Based Enhancement and Redox Switching of the Chiroptical Properties of a Helicene Core

scientific article published on 25 June 2012

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

scientific article published on 27 January 2012

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

scientific article published on 14 September 2011

Scope and mechanistic analysis of the enantioselective synthesis of allenes by rhodium-catalyzed tandem ylide formation/[2,3]-sigmatropic rearrangement between donor/acceptor carbenoids and propargylic alcohols

scientific article published on 11 September 2012

Similar ligand-metal bonding for transition metals and actinides? 5f1 U(C7H7)2-versus 3d n metallocenes

scientific article published on 11 June 2018

Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory

scientific article published on 16 February 2016

Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach

scientific article published in September 2014

Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−

scientific article published on 01 December 2015

Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5)

Size evolution study of "molecular" and "atom-in-cluster" polarizabilities of medium-size gold clusters

scientific article published in July 2011

Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes

scientific article published on 01 March 2009

Solid-state NMR spectroscopic study of coordination compounds of XeF(2) with metal cations and the crystal structure of [Ba(XeF(2))(5)][AsF(6)](2)

article published in 2007

Solvent Effects and Dynamic Averaging of195Pt NMR Shielding in Cisplatin Derivatives

scientific article published on 04 January 2011

Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory

scientific article

Solvent effects on heavy atom nuclear spin-spin coupling constants: a theoretical study of Hg-C and Pt-P couplings

scientific article published in April 2001

Spectral and Structural Characterization of Amidate-Bridged Platinum−Thallium Complexes with Strong Metal−Metal Bonds

scientific article published on 01 May 2006

Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions

scientific article published on 18 November 2021

Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response

Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis

scientific article published in August 2007

Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods

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Structure and Bonding Investigation of Plutonium Peroxocarbonate Complexes Using Cerium Surrogates and Electronic Structure Modeling

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Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis

scientific article published in December 2006

Synthesis and Characterization of two Uranyl-Aryl "Ate" Complexes

scientific article published on 03 December 2020

Synthesis and Chiroptical Properties of Hexa-, Octa-, and Deca-azaborahelicenes: Influence of Helicene Size and of the Number of Boron Atoms

scientific article published on 18 October 2016

Synthesis and characterization of the trihalophosphine compounds of ruthenium [RuX2(eta(6)-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the related PF2(NMe2) and P(NMe2)3 compounds; multinuclear NMR spectroscopy and the X-ray single crystal structu

scientific article published on 23 September 2008

Synthesis and evaluation of tetracycline imprinted xerogels: comparison of experiment and computational modeling

scientific article published on 10 November 2010

Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Ketimide Complexes [Li]2[M(N═CtBuPh)6] (M = Ce, Th)

scientific article published on 24 September 2019

Synthesis, Spectroelectrochemical Behavior, and Chiroptical Switching of Tris(β-diketonato) Complexes of Ruthenium(III), Chromium(III), and Cobalt(III).

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Tellurium Analogues of Rosamine and Rhodamine Dyes: Synthesis, Structure,125Te NMR, and Heteroatom Contributions to Excitation Energies

scholarly article by Brandon Calitree et al published December 2007 in Organometallics

Temperature Dependence of the Optical Rotation in Six Bicyclic Organic Molecules Calculated by Vibrational Averaging

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Temperature Dependence of the Optical Rotation of Fenchone Calculated by Vibrational Averaging

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

scientific article published on February 2015

Tetracycline speciation during molecular imprinting in xerogels results in class-selective binding

scientific article published on 06 December 2010

The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation

scientific article published in February 2005

The Calculation of NMR Parameters in Transition Metal Complexes

The Exceptional Diversity of Homoleptic Uranium-Methyl Complexes

scientific article published on 11 May 2020

The Exceptional Diversity of Homoleptic Uranium–Methyl Complexes

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The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments

scientific article published on 21 January 2020

The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation

The halogen effect on the 13C NMR chemical shift in substituted benzenes

scientific article published on 01 April 2018

The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation

article published in 2013

The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

scientific article published on 28 June 2016

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes

scientific article published on 21 July 2017

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

scientific article published on 26 July 2012

Theoretical Investigation of the Apparently Irregular Behavior of Pt−Pt Nuclear Spin−Spin Coupling Constants

scientific article published on 01 January 2003

Theoretical Prediction and Interpretation of <sup>237</sup>Np Mössbauer Isomer Shifts

scientific article published on 22 September 2021

Theoretical methods of potential use for studies of inorganic reaction mechanisms

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Theoretical studies of surface enhanced hyper-Raman spectroscopy: the chemical enhancement mechanism

scientific article published on August 2010

Theoretical study of the Raman optical activity spectra of [M(en)3]3+ with M = Co, Rh

scientific article published on 12 March 2020

Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives

scientific article published in November 2005

Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure

scientific article published on 13 February 2018

Time Dependent Density Functional Theory Modeling of Chiroptical Properties of Small Amino Acids in Solution

scientific article published on 01 March 2006

Time Dependent Density Functional Theory Modeling of Specific Rotation and Optical Rotatory Dispersion of the Aromatic Amino Acids in Solution

scientific article published on 01 November 2006

Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules

scientific article published in February 2006

Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies

Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules

scientific article published on January 2011

Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors

scientific article published on 21 September 2011

Time-dependent density-functional-theory calculation of the van der Waals coefficientC6of alkali-metal atoms Li, Na, K; alkali-metal dimersLi2,Na2,K2; sodium clustersNan; and fullereneC60

article published in 2008

Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents

scientific article

Toward an Accurate Determination of195Pt Chemical Shifts by Density Functional Computations: The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters

scientific article published on 01 April 2006

Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.

scientific article

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

scientific article published on 23 December 2011

Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects

Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation

scientific article published on 01 May 2009

Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques

scientific article published on 01 September 2008

Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores

scientific article published on 23 January 2018

Unravelling the structure of Magnus' pink salt

scientific article

Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics.

scientific article

Use of 15N NMR spectroscopy to probe covalency in a thorium nitride

scientific article published on 04 June 2019

Valence-shell photoelectron circular dichroism of ruthenium( iii )-tris-(acetylacetonato) gas-phase enantiomers

scientific article published in 2021

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

scientific article published on 11 January 2013

Vibrational Corrections to Magneto-Optical Rotation: A Computational Study

article

Where Do the Forces in Molecules Come from? A Density Functional Study of N2and HCl

Why the Particle-in-a-Box Model Works Well for Cyanine Dyes but Not for Conjugated Polyenes

X-ray circular dichroism signals: a unique probe of local molecular chirality.

scientific article published on 26 June 2017

Zero-Point Corrections and Temperature Dependence of HD Spin−Spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging

scientific article published on 01 August 2006

[Pt@Pb12]2– — A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters

enantio-Enriched CPL-active helicene-bipyridine-rhenium complexes

scientific article published on March 2015

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