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Journal of Chemical Theory and Computation
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May 1, 2019
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
Alessandro Erba, Jefferson Maul, Matteo Ferrabone, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 19, 2017
Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts
Michael T Ruggiero, Juraj Sibik, Alessandro Erba, et al.
Physical Review Letters
|
July 12, 2024
Spin Currents via the Gauge Principle for Meta-Generalized Gradient Exchange-Correlation Functionals
Jacques K Desmarais, Jefferson Maul, Bartolomeo Civalleri, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 7, 2018
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties
Simone Salustro, Fabien Pascale, William C Mackrodt, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 12, 2017
The VN<sub>3</sub>H defect in diamond: a quantum-mechanical characterization
Francesco Silvio Gentile, Simone Salustro, Mauro Causà, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 22, 2016
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
Simone Salustro, Alessandro Erba, Claudio M Zicovich-Wilson, et al.
The Journal of Chemical Physics
|
January 10, 2013
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation
Cédric Carteret, Marco De La Pierre, Manuel Dossot, et al.
Journal of Chemical Theory and Computation
|
March 10, 2025
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
Davide Mitoli, Maria Petrov, Jefferson Maul, et al.
The Journal of Chemical Physics
|
September 15, 2014
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
Roberto Orlando, Marco De La Pierre, Claudio M Zicovich-Wilson, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 16, 2014
Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition
Alessandro Erba, Alejandra M Navarrete-López, Valentina Lacivita, et al.
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of 6
Search research articles
Search
Showing results (41-50 of 58) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
May 1, 2019
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
Alessandro Erba, Jefferson Maul, Matteo Ferrabone, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 19, 2017
Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts
Michael T Ruggiero, Juraj Sibik, Alessandro Erba, et al.
Physical Review Letters
|
July 12, 2024
Spin Currents via the Gauge Principle for Meta-Generalized Gradient Exchange-Correlation Functionals
Jacques K Desmarais, Jefferson Maul, Bartolomeo Civalleri, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 7, 2018
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties
Simone Salustro, Fabien Pascale, William C Mackrodt, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 12, 2017
The VN<sub>3</sub>H defect in diamond: a quantum-mechanical characterization
Francesco Silvio Gentile, Simone Salustro, Mauro Causà, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 22, 2016
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
Simone Salustro, Alessandro Erba, Claudio M Zicovich-Wilson, et al.
The Journal of Chemical Physics
|
January 10, 2013
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation
Cédric Carteret, Marco De La Pierre, Manuel Dossot, et al.
Journal of Chemical Theory and Computation
|
March 10, 2025
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
Davide Mitoli, Maria Petrov, Jefferson Maul, et al.
The Journal of Chemical Physics
|
September 15, 2014
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
Roberto Orlando, Marco De La Pierre, Claudio M Zicovich-Wilson, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 16, 2014
Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition
Alessandro Erba, Alejandra M Navarrete-López, Valentina Lacivita, et al.
Page
of 6