Assessment of Aromaticity via Molecular Response Properties

10.1002/chin.200415275 ◽

2004 ◽

Vol 35 (15) ◽

Author(s):

Paolo Lazzeretti

Keyword(s):

Molecular Response ◽

Response Properties

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Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00203 ◽

2021 ◽

Author(s):

Christof Holzer ◽

Yannick J. Franzke ◽

Max Kehry

Keyword(s):

Density Functional ◽

Molecular Response ◽

Response Properties ◽

Hybrid Density Functional

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Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.4913364 ◽

2015 ◽

Vol 142 (11) ◽

pp. 114109 ◽

Author(s):

Filip Pawłowski ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Eigenvalue Equation ◽

Molecular Response ◽

Response Properties ◽

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Molecular Response Properties Calculated and Analyzed Using Static and Time-Dependent DFT

10.1063/1.2827000 ◽

2007 ◽

Author(s):

Jochen Autschbach ◽

George Maroulis ◽

Theodore E. Simos

Keyword(s):

Time Dependent ◽

Molecular Response ◽

Response Properties

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Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective

The Journal of Chemical Physics ◽

10.1063/1.4939183 ◽

2016 ◽

Vol 144 (2) ◽

pp. 024102 ◽

Author(s):

Sonia Coriani ◽

Filip Pawłowski ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Equation Of Motion ◽

Time Dependent ◽

Coupled Cluster ◽

Molecular Response ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Response Properties

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Invariance of molecular response properties under a coordinate translation

International Journal of Quantum Chemistry ◽

10.1002/qua.24662 ◽

2014 ◽

Vol 114 (20) ◽

pp. 1364-1392 ◽

Author(s):

Paolo Lazzeretti

Keyword(s):

Molecular Response ◽

Response Properties

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Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00390-0 ◽

2000 ◽

Vol 500 (1-3) ◽

pp. 113-127 ◽

Author(s):

L. Gontrani ◽

B. Mennucci ◽

J. Tomasi

Keyword(s):

Solvent Effects ◽

Theoretical Study ◽

Molecular Response ◽

Response Properties

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The perturbed electron propagator approach to molecular response properties

International Journal of Quantum Chemistry ◽

10.1002/qua.560440806 ◽

1992 ◽

Vol 44 (S26) ◽

pp. 13-30 ◽

Author(s):

B. T. Pickup

Keyword(s):

Molecular Response ◽

Response Properties ◽

Electron Propagator

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The calculation of molecular response properties using perturbed spin‐coupled wave functions. I. Basic theory

The Journal of Chemical Physics ◽

10.1063/1.466271 ◽

1994 ◽

Vol 100 (6) ◽

pp. 4408-4416 ◽

Author(s):

Peter A. Hyams ◽

Joseph Gerratt ◽

David L. Cooper ◽

Mario Raimondi

Keyword(s):

Wave Functions ◽

Basic Theory ◽

Molecular Response ◽

Response Properties ◽

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The calculation of molecular response properties using perturbed spin‐coupled wave functions. II. Polarizability and magnetic susceptibility of H2 and LiH as functions of internuclear distance

The Journal of Chemical Physics ◽

10.1063/1.466272 ◽

1994 ◽

Vol 100 (6) ◽

pp. 4417-4431 ◽

Author(s):

Peter A. Hyams ◽

Joseph Gerratt ◽

David L. Cooper ◽

Mario Raimondi

Keyword(s):

Magnetic Susceptibility ◽

Internuclear Distance ◽

Wave Functions ◽

Molecular Response ◽

Response Properties ◽

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Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study

Chemical Physics ◽

10.1016/j.chemphys.2013.03.012 ◽

2013 ◽

Vol 417 ◽

pp. 45-51

Author(s):

Jitendra Gupta ◽

P.U. Manohar ◽

Aryya Ghosh ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Comparative Study ◽

Coupled Cluster ◽

Molecular Response ◽

Response Properties ◽

Perturbation Order

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