Calculations of magnetically induced current densities: theory and applications

The making of ring currents

(2016) Guglielmo Monaco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Can the current density map topology be extracted from the nucleus independent chemical shifts?

(2016) Sofie Van Damme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

(2016) Dage Sundholm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromaticity of the doubly charged [8]circulenes

(2016) Gleb V. Baryshnikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Topological definition of ring currents

(2016) Paolo Lazzeretti   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities

(2016) Isaac Benkyi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Many Guises of Aromaticity

(2015) Roald Hoffmann   AMERICAN SCIENTIST

Trimethylaluminum: Bonding by Charge and Current Topology

(2015) Hans-Georg Stammler et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aromaticity For All

(2015)   CHEMICAL & ENGINEERING NEWS

Axis-dependent magnetic behavior of C60 and C6010+. consequences of spherical aromatic character

(2015) A. Muñoz-Castro   CHEMICAL COMMUNICATIONS

How does relativity affect magnetically induced currents?

(2015) R. J. F. Berger et al.   CHEMICAL COMMUNICATIONS

The excited state antiaromatic benzene ring: a molecular Mr Hyde?

(2015) Raffaello Papadakis et al.   CHEMICAL SOCIETY REVIEWS

Conjugated porphyrin arrays: synthesis, properties and applications for functional materials

(2015) Takayuki Tanaka et al.   CHEMICAL SOCIETY REVIEWS

Recent developments and future prospects of all-metal aromatic compounds

(2015) Jose M. Mercero et al.   CHEMICAL SOCIETY REVIEWS

Magnetic criteria of aromaticity

(2015) Renana Gershoni-Poranne et al.   CHEMICAL SOCIETY REVIEWS

A Serendipitous Rendezvous with a Four-Center Two-Electron Bonded Intermediate in the Aerial Oxidation of Hydrazine

(2015) Ambar Banerjee et al.   CHEMISTRY-A EUROPEAN JOURNAL

Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study

(2015) Yury V. Vishnevskiy et al.   INORGANIC CHEMISTRY

A deeper insight into strain for the sila-bi[6]prismane ( Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12

(2015) Holger Vach et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The role of induced current density in Steroelectronic effects: Perlin effect

(2015) Joseelyne G. Hernández-Lima et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen-hydrogen bonding: The current density perspective

(2015) Paolo Della Porta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization

(2015) Gleb V. Baryshnikov et al.   JOURNAL OF MOLECULAR MODELING

Planar Homotropenylium Cation: A Transition State with Reversed Aromaticity

(2015) Christopher M. Gibson et al.   JOURNAL OF ORGANIC CHEMISTRY

Aromatic Pathways in Carbathiaporphyrins

(2015) Rashid R. Valiev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

NMR Shielding in Metals Using the Augmented Plane Wave Method

(2015) Robert Laskowski et al.   Journal of Physical Chemistry C

The Impact of Antiaromatic Subunits in [4n+2] π-Systems: Bispentalenes with [4n+2] π-Electron Perimeters and Antiaromatic Character

(2015) Jing Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Novel hollow all-carbon structures

(2015) Dage Sundholm et al.   Nanoscale

On the diatropic perimeter of iterated altan-molecules

(2015) Guglielmo Monaco   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting the degree of aromaticity of novel carbaporphyrinoids

(2015) Rashid R. Valiev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems

(2015) Guglielmo Monaco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fully relativistic self-consistent field under a magnetic field

(2015) Ryan D. Reynolds et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Six questions on topology in theoretical chemistry

(2015) Paul L. Ayers et al.   Computational and Theoretical Chemistry

Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C–C bond

(2014) Yan Li et al.   CHEMICAL COMMUNICATIONS

Symmetric and irregular aromatic silicon nanoclusters

(2014) Holger Vach   CHEMICAL PHYSICS LETTERS

Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations

(2014) Martin Rosenberg et al.   CHEMICAL REVIEWS

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

(2014) Marc Garcia-Borràs et al.   CHEMICAL SOCIETY REVIEWS

Minimizing the Risk of Reporting False Aromaticity and Antiaromaticity in Inorganic Heterocycles Following Magnetic Criteria

(2014) Juan J. Torres-Vega et al.   INORGANIC CHEMISTRY

Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I)

(2014) Sophie Nahrwold et al.   JOURNAL OF CHEMICAL PHYSICS

Current density partitioning in time-dependent current density functional theory

(2014) Martín A. Mosquera et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te

(2014) G. I. Pagola et al.   JOURNAL OF CHEMICAL PHYSICS

Non-perturbative calculation of molecular magnetic properties within current-density functional theory

(2014) E. I. Tellgren et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalized Currents without a Ring of Bonded Atoms: Strong Delocalized Electron Currents Induced by Magnetic Fields in Noncyclic Molecules

(2014) Stefano Pelloni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interpretation of Electron Delocalization in Benzene, Cyclobutadiene, and Borazine Based on Visualization of Individual Molecular Orbital Contributions to the Induced Magnetic Field

(2014) Nickolas D. Charistos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Antiaromatic Character of 16 π Electron Octaethylporphyrins: Magnetically Induced Ring Currents from DFT-GIMIC Calculations

(2014) Heike Fliegl et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

The aromatic character of thienopyrrole-modified 20π-electron porphyrinoids

(2014) Rashid R. Valiev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromaticity of the planar hetero[8]circulenes and their doubly charged ions: NICS and GIMIC characterization

(2014) G. V. Baryshnikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initiostudy of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

(2014) A. D. Kudashov et al.   PHYSICAL REVIEW A

Calculating NMR chemical shifts using the augmented plane-wave method

(2014) Robert Laskowski et al.   PHYSICAL REVIEW B

Split-ring resonators interacting with a magnetic field at visible frequencies

(2013) T. Tomioka et al.   APPLIED PHYSICS LETTERS

Theoretical analysis on magnetic properties of conjugated organic molecules containing borepin

(2013) Wei Wei et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Non-perturbative treatment of molecules in linear magnetic fields: Calculation of anapole susceptibilities

(2013) Erik I. Tellgren et al.   JOURNAL OF CHEMICAL PHYSICS

All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

(2013) Zahra Badri et al.   Journal of Chemical Theory and Computation

Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

(2013) Shubhrodeep Pathak et al.   Journal of Chemical Theory and Computation

Magnetizabilities of Diatomic and Linear Triatomic Molecules in a Time-Independent Nonuniform Magnetic Field

(2013) P. F. Provasi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins

(2013) Rashid R. Valiev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character

(2013) Heike Fliegl et al.   MOLECULAR PHYSICS

C72: gaudiene, a hollow and aromatic all-carbon molecule

(2013) Dage Sundholm   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Heteroaromaticity approached by charge density investigations and electronic structure calculations

(2013) Jakob Hey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New insight into the anisotropic effects in solution-state NMR spectroscopy

(2013) Marija Baranac-Stojanović   RSC Advances

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Applications of Benzo-Fused Tetra(triptycene)porphyrins

(2012) Dongdong Qi et al.   CHEMPHYSCHEM

B142+: A magic number double-ring cluster

(2012)   JOURNAL OF CHEMICAL PHYSICS

Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins

(2012) Heike Fliegl et al.   JOURNAL OF ORGANIC CHEMISTRY

Three Contra-Rotating Currents from a Rational Design of Polycyclic Aromatic Hydrocarbons: altan-Corannulene and altan-Coronene

(2012) Guglielmo Monaco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Fluorine Substitution on the Aromaticity of Polycyclic Hydrocarbons

(2012) Mikko Kaipio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Magnetic Response Properties of Coinage Metal Macrocyles. Insights into the Induced Magnetic Field through the Analysis of [Cu5(Mes)5], [Ag4(Mes)4], and [Au5(Mes)5] (Mes = 2,4,6-Me3C6H2)

(2012) Alvaro Muñoz-Castro   Journal of Physical Chemistry C

Experimental Verification of the Homoaromaticity of 1,3,5-Cycloheptatriene and Evaluation of the Aromaticity of Tropone and the Tropylium Cation by Use of the Dimethyldihydropyrene Probe

(2012) Richard Vaughan Williams et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Description of Aromaticity in Porphyrinoids

(2012) Judy I. Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Is C60 buckminsterfullerene aromatic?

(2012) Zhongfang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculations of NMR chemical shifts with APW-based methods

(2012) Robert Laskowski et al.   PHYSICAL REVIEW B

Molecule Formation in Ultrahigh Magnetic Fields

(2012) P. Schmelcher   SCIENCE

A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

(2012) K. K. Lange et al.   SCIENCE

Erratum to: Methods of continuous translation of the origin of the current density revisited

(2012) P. Lazzeretti   THEORETICAL CHEMISTRY ACCOUNTS

Methods of continuous translation of the origin of the current density revisited

(2012) P. Lazzeretti   THEORETICAL CHEMISTRY ACCOUNTS

Prediction of a Cyclic Helical Oligoacetylene Showing Anapolar Ring Currents in the Magnetic Field

(2012) Raphael J. F. Berger   ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES

Metalloaromaticity

(2012) Ferran Feixas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Stable Derivative of the Global Minimum on the Si6H6 Potential Energy Surface

(2011) Kai Abersfelder et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ½) rule

(2011) Jordi Poater et al.   CHEMICAL COMMUNICATIONS

Behavior of [2.2]paracyclophane in magnetic fields: A survey of the magnetic response properties from chemical shift tensor maps

(2011) Alvaro Muñoz-Castro   CHEMICAL PHYSICS LETTERS

Mayavi: 3D Visualization of Scientific Data

(2011) Prabhu Ramachandran et al.   COMPUTING IN SCIENCE & ENGINEERING

Calculation of spin-current densities using gauge-including atomic orbitals

(2011) Stefan Taubert et al.   JOURNAL OF CHEMICAL PHYSICS

Ring Currents in Polycyclic Sodium Clusters

(2011) Slavko Radenković et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Selective and Random Syntheses of [n]Cycloparaphenylenes (n= 8–13) and Size Dependence of Their Electronic Properties

(2011) Takahiro Iwamoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins

(2011) Heike Fliegl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

4-Component relativistic magnetically induced current density using London atomic orbitals

(2011) David Sulzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The gauge including magnetically induced current method

(2011) Heike Fliegl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides

(2011) Heike Fliegl et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ring Currents in the Dismutational Aromatic Si6R6

(2010) Raphael J. F. Berger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

(2010) Benoît Darquié et al.   CHIRALITY

Aromatic pathways in conjugated rings connected by single bonds

(2010) Stefan Taubert et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Stagnation graphs and topological models of magnetic-field induced electron current density for some small molecules in connection with their magnetic symmetry

(2010) Stefano Pelloni et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals

(2010) Stanislav Komorovský et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Ring Current Model and Anisotropic Magnetic Response of Cyclopropane

(2010) Raphaël Carion et al.   Journal of Chemical Theory and Computation

Relative Weights of σ and π Ring Currents in a Few Simple Monocycles

(2010) Guglielmo Monaco et al.   Journal of Chemical Theory and Computation

Magnetically Induced Currents in [n]Cycloparaphenylenes,n= 6−11

(2010) Stefan Taubert et al.   JOURNAL OF ORGANIC CHEMISTRY

Aromatic Pathways in Twisted Hexaphyrins

(2010) Heike Fliegl et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Molecular and Electronic Structures of AsP3and P4

(2010) Brandi M. Cossairt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of a Pentasilapropellane. Exploring the Nature of a Stretched Silicon−Silicon Bond in a Nonclassical Molecule

(2010) Dominik Nied et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculation of absorption and emission spectra of [n]cycloparaphenylenes: the reason for the large Stokes shift

(2010) Dage Sundholm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-bond strengths by magnetically induced currents

(2010) Heike Fliegl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Tricyclic Aromatic Isomer of Hexasilabenzene

(2010) K. Abersfelder et al.   SCIENCE

Selective Synthesis of [12]Cycloparaphenylene

(2009) Hiroko Takaba et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Anapole moment and spin-electric interactions in rare-earth nanoclusters

(2009) A. I. Popov et al.   EPL

Magnetically Induced Currents in Bianthraquinodimethane-Stabilized Möbius and Hückel [16]Annulenes

(2009) Stefan Taubert et al.   JOURNAL OF ORGANIC CHEMISTRY

Induced Orbital Paramagnetism and Paratropism in Closed-Shell Molecules†

(2009) Stefano Pelloni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons

(2009) Heike Fliegl et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Strong Ring Currents in B20 and Neighboring Boron Toroids

(2009) Mikael P. Johansson   Journal of Physical Chemistry C

Double Aromaticity in “Boron Toroids”

(2009) David E. Bean et al.   Journal of Physical Chemistry C

Toroidal moment in the molecular magnetV15

(2009) A. K. Zvezdin et al.   PHYSICAL REVIEW B

Topological models of magnetic field induced current density field in small molecules

(2009) Stefano Pelloni et al.   THEORETICAL CHEMISTRY ACCOUNTS

Icosahedral Au72: a predicted chiral and spherically aromatic golden fullerene

(2008) Antti J. Karttunen et al.   CHEMICAL COMMUNICATIONS

4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds

(2008) Radovan Bast et al.   CHEMICAL PHYSICS

Molecular Single-Bond Covalent Radii for Elements 1-118

(2008) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

Topology of magnetic-field induced electron current density in the cubane molecule

(2008) Stefano Pelloni et al.   JOURNAL OF CHEMICAL PHYSICS

Maps of current density using density-functional methods

(2008) A. Soncini et al.   JOURNAL OF CHEMICAL PHYSICS

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

(2008) Erik I. Tellgren et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): Extent of aromaticity

(2008) Ned H. Martin et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings

(2008) Stefan Taubert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Homobenzene: Homoaromaticity and Homoantiaromaticity in Cycloheptatrienes

(2008) Zhongfang Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intrinsically Chiral Aromaticity. Rules Incorporating Linking Number, Twist, and Writhe for Higher-Twist Möbius Annulenes

(2008) Shay M. Rappaport et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures

(2008) Ramesh Jasti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aromaticity in cyclic alkali clusters

(2008) Snehadrinarayan Khatua et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polycyclic antiaromatic hydrocarbons

(2008) Jonas Jusélius et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toroidal magnetic states in molecular wheels: Interplay between isotropic exchange interactions and local magnetic anisotropy

(2008) Alessandro Soncini et al.   PHYSICAL REVIEW B

Ring-current aromaticity in open-shell systems

(2007) A. Soncini et al.   CHEMICAL PHYSICS LETTERS

Quantitative study and visualization of spherical 2(N+1)2 homoaromaticity by through space NMR shieldings (TSNMRS)

(2007) Erich Kleinpeter et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM