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Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

The Journal of chemical physics, 2015-10, Vol.143 (16), p.164104-164104

Hanson-Heine, Magnus W D

2015

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Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1905-1918

2016

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Benchmarking DFT‑D Dispersion Corrections for Anharmonic Vibrational Frequencies and Harmonic Scaling Factors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (45), p.9800-9808

Hanson-Heine, Magnus W. D

2019

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Calculating excited state properties using Kohn-Sham density functional theory

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064101-064101

2013

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Infrared Spectroscopy of NaCl(CH3OH) n Complexes in Helium Nanodroplets

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (41), p.8085-8092

2016

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Investigating the Calculation of Anharmonic Vibrational Frequencies Using Force Fields Derived from Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (17), p.4417-4425

2012

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Reduced Two-Electron Interactions in Anharmonic Molecular Vibrational Calculations Involving Localized Normal Coordinates

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4383-4391

Hanson-Heine, Magnus W. D

2021

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Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain

International journal of quantum chemistry, 2023-02, Vol.123 (4), p.n/a

2023

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Dimers of acetic acid in helium nanodroplets

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (26), p.1395-13958

2019

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Computational chemistry experiments performed directly on a blockchain virtual computer

Chemical science (Cambridge), 2020-05, Vol.11 (18), p.4644-4647

2020

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Excited-State Vibrational Frequencies: Restricted Virtual Space Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (13), p.2949-2956

Hanson-Heine, Magnus W. D

2019

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Intermediate vibrational coordinate localization with harmonic coupling constraints

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204116-204116

Hanson-Heine, Magnus W. D.

2016

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Reduced Basis Set Dependence in Anharmonic Frequency Calculations Involving Localized Coordinates

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1277-1285

Hanson-Heine, Magnus W. D

2018

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A scaled CIS(D) based method for the calculation of valence and core electron ionization energies

The Journal of chemical physics, 2019-07, Vol.151 (3), p.034104-034104

2019

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Dewar Benzenoids Discovered In Carbon Nanobelts

The journal of physical chemistry letters, 2020-05, Vol.11 (10), p.3769-3772

2020

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Calculating with Permanent Marker: How Blockchains Record Immutable Mistakes in Computational Chemistry

The journal of physical chemistry letters, 2020-08, Vol.11 (16), p.6618-6620

2020

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Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X‑ray Absorption Fine Structure Spectroscopy

Journal of the American Chemical Society, 2019-07, Vol.141 (29), p.11471-11480

2019

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Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies

Journal of the American Chemical Society, 2017-05, Vol.139 (21), p.7335-7347

2017

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Wavelength dependent photoextrusion and tandem photo-extrusion reactions of ninhydrin bis-acetals for the synthesis of 8-ring lactones, benzocyclobutenes and orthoanhydrides

Chemical communications (Cambridge, England), 2022-02, Vol.58 (1), p.1546-1549

2022

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Uncontracted core Pople basis sets in vibrational frequency calculations

International journal of quantum chemistry, 2018-11, Vol.118 (22), p.n/a

Hanson‐Heine, Magnus W. D.

2018

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Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (8), p.4429-4438

2020

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Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2

Chemical science (Cambridge), 2021-01, Vol.12 (3), p.1016-1030

2021

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Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-10, Vol.126 (40), p.7273-7282

Hanson-Heine, Magnus W. D.

2022

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Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes

Benchmarking DFT‑D Dispersion Corrections for Anharmonic Vibrational Frequencies and Harmonic Scaling Factors

Calculating excited state properties using Kohn-Sham density functional theory

Infrared Spectroscopy of NaCl(CH3OH) n Complexes in Helium Nanodroplets

Investigating the Calculation of Anharmonic Vibrational Frequencies Using Force Fields Derived from Density Functional Theory

Reduced Two-Electron Interactions in Anharmonic Molecular Vibrational Calculations Involving Localized Normal Coordinates

Blockchain technology in quantum chemistry: A tutorial review for running simulations on a blockchain

Dimers of acetic acid in helium nanodroplets

Computational chemistry experiments performed directly on a blockchain virtual computer

Excited-State Vibrational Frequencies: Restricted Virtual Space Time-Dependent Density Functional Theory

Intermediate vibrational coordinate localization with harmonic coupling constraints

Reduced Basis Set Dependence in Anharmonic Frequency Calculations Involving Localized Coordinates

A scaled CIS(D) based method for the calculation of valence and core electron ionization energies

Dewar Benzenoids Discovered In Carbon Nanobelts

Calculating with Permanent Marker: How Blockchains Record Immutable Mistakes in Computational Chemistry

Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X‑ray Absorption Fine Structure Spectroscopy

Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies

Wavelength dependent photoextrusion and tandem photo-extrusion reactions of ninhydrin bis-acetals for the synthesis of 8-ring lactones, benzocyclobutenes and orthoanhydrides

Uncontracted core Pople basis sets in vibrational frequency calculations

Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2

Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study

Correction to Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

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