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Calculation of Dipole-Forbidden 5f Absorption Spectra of Uranium(V) Hexa-Halide Complexes
The journal of physical chemistry letters, 2018-02, Vol.9 (4), p.887-894
2018
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Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
Accounts of chemical research, 2016-11, Vol.49 (11), p.2501-2508
2016
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Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions
Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (10), p.5586-5597
2019
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Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Chemical science (Cambridge), 2016-01, Vol.7 (1), p.246-255
2016
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How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2016-08, Vol.72 (4), p.514-529
2016
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Theoretical predictions suggest carbon dioxide phases III and VII are identical
Chemical science (Cambridge), 2017-11, Vol.8 (11), p.7374-7382
2017
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Near-infrared C -term MCD spectroscopy of octahedral uranium(V) complexes
Dalton transactions : an international journal of inorganic chemistry, 2021-04, Vol.50 (16), p.5483-5492
2021
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Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctionsElectronic supplementary information (ESI) available: Additional information on optimized structures, RAS-level converged natural orbitals, calculated absorption energies with TD-KST, PT2//SCF and/or RAS-(CI)SCF, and additional MCD spectra plots. See DOI: 10.1039/c8cp07849a
2019-03
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Near-infrared C-term MCD spectroscopy of octahedral uranium (V) complexes
Dalton transactions : an international journal of inorganic chemistry, 2021-04, Vol.50 (16)
2021
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Exploiting space-group symmetry in fragment-based molecular crystal calculations
Journal of computational chemistry, 2014-11, Vol.35 (30), p.2205-2214
2014
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Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracyElectronic supplementary information (ESI) available: Additional methodological details, optimized structures, and tables of the predicted properties. See DOI: 10.1039/c5sc03014e
2015-12
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Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy† †Electronic supplementary information (ESI) available: Additional methodological details, optimized structures, and tables of the predicted properties. See DOI: 10.1039/c5sc03014e
Chemical science (Cambridge), 2015-09, Vol.7 (1), p.246-255
2015
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Theoretical predictions suggest carbon dioxide phases III and VII are identicalElectronic supplementary information (ESI) available: Comparisons between predicted and experimental structures, bulk modulus data, assessment of modeling choices on the predicted Raman spectra, pressure-dependent Raman data, and crystal structure prediction results. See DOI: 10.1039/c7sc03267f
2017-10
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Theoretical predictions suggest carbon dioxide phases III and VII are identical† †Electronic supplementary information (ESI) available: Comparisons between predicted and experimental structures, bulk modulus data, assessment of modeling choices on the predicted Raman spectra, pressure-dependent Raman data, and crystal structure prediction results. See DOI: 10.1039/c7sc03267f Click here for additional data file. Click here for additional data file. Click here for additional data file
Chemical science (Cambridge), 2017-09, Vol.8 (11), p.7374-7382
2017
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Accurate and robust molecular crystal modeling using fragment-based electronic structure methods
Topics in current chemistry, 2014, Vol.345, p.59
2014
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Predicting Structures and Thermodynamic Properties for Molecular Crystals at Finite Temperatures
2016
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Near-infrared -term MCD spectroscopy of octahedral uranium() complexes
Dalton transactions : an international journal of inorganic chemistry, 2021-04, Vol.5 (16), p.5483-5492
2021
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Chapter 10 - Noncovalent Interactions in Molecular Crystals
Non-covalent Interactions in Quantum Chemistry and Physics, 2017, p.303-331
2017
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