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Computational studies of HCCCCS isomers

Molecular physics, 2024-04, Vol.122 (7-8)

2024

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Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

Journal of computational chemistry, 2021-08, Vol.42 (21), p.1486-1497

2021

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Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

The journal of physical chemistry. B, 2006-08, Vol.110 (31), p.15624-15632

2006

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Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles-Transferability towards Bulk

Nanomaterials (Basel, Switzerland), 2023-06, Vol.13 (12), p.1832

2023

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Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

The journal of physical chemistry. B, 2010-04, Vol.114 (16), p.5547-5555

2010

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Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles

Nanomaterials (Basel, Switzerland), 2022-11, Vol.12 (21), p.3891

2022

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Feature Engineering for Materials ChemistryDoes Size Matter?

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.1873-1881

2019

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Comparing long-range corrected functionals in the cis-trans isomerisation of the retinal chromophore

Molecular physics, 2012-10, Vol.110 (19-20), p.2329-2336

2012

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The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex

Chemical physics letters, 2006-03, Vol.420 (1), p.106-109

2006

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Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials

Chemical science (Cambridge), 2022-02, Vol.13 (5), p.1492-153

2022

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Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-11, Vol.122 (46), p.9135-9141

2018

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Ab initio investigation of the structures and energies of spiropyran and merocyanine isomers

Molecular physics, 2015-07, Vol.113 (13-14), p.1674-1681

2015

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Study of excited states of furan and pyrrole by time-dependent density functional theory

Chemical physics letters, 2002-03, Vol.355 (1), p.8-18

2002

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Theoretical investigation of the isomerisation of merocyanine

Molecular physics, 2013-07, Vol.111 (9-11), p.1574-1579

2013

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Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

Chemical physics letters, 2000-01, Vol.317 (1), p.159-164

2000

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The SMFA program for quantum chemistry calculations on large molecules

Wiley interdisciplinary reviews. Computational molecular science, 2019-09, Vol.9 (5), p.e1413-n/a

2019

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Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Molecular physics, 1999-10, Vol.97 (7), p.859-868

1999

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Dipole moments in excited state DFT calculations

Chemical physics letters, 2002-10, Vol.364 (5), p.612-615

Amos, Roger D

2002

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Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods

Chemical physics letters, 1998-07, Vol.291 (1), p.71-77

1998

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Geometric derivatives of excitation energies using SCF and DFT

Chemical physics letters, 1999-07, Vol.308 (3), p.249-255

1999

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The determination of hyperpolarisabilities using density functional theory

Chemical physics letters, 1993-07, Vol.210 (1), p.261-268

1993

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Molecular Property Derivatives

Advances in Chemical Physics, 1987, p.99-153

1987

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Erratum to ‘The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex’ [Chem. Phys. Lett. 420 (2006) 106–109]

Chemical physics letters, 2006-06, Vol.424 (1), p.225-225

2006

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Kohn-Sham calculations on open-shell diatomic molecules

Molecular physics, 1993-12, Vol.80 (5), p.1121-1134

1993

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Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene

Journal of physical chemistry (1952), 1988-04, Vol.92 (7), p.1739-1742

1988

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Computational studies of HCCCCS isomers

Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles-Transferability towards Bulk

Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles

Feature Engineering for Materials ChemistryDoes Size Matter?

Comparing long-range corrected functionals in the cis-trans isomerisation of the retinal chromophore

The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex

Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials

Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations

Ab initio investigation of the structures and energies of spiropyran and merocyanine isomers

Study of excited states of furan and pyrrole by time-dependent density functional theory

Theoretical investigation of the isomerisation of merocyanine

Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

The SMFA program for quantum chemistry calculations on large molecules

Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Dipole moments in excited state DFT calculations

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods

Geometric derivatives of excitation energies using SCF and DFT

The determination of hyperpolarisabilities using density functional theory

Molecular Property Derivatives

Erratum to ‘The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex’ [Chem. Phys. Lett. 420 (2006) 106–109]

Kohn-Sham calculations on open-shell diatomic molecules

Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene

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