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Physical Chemistry Chemical Physics : PCCP
|
February 8, 2013
Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
Vincenzo Barone, Ivo Cacelli, Nicola De Mitri, et al.
Journal of Chemical Theory and Computation
|
January 5, 2018
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach
Matheus Jacobs, Leandro Greff Da Silveira, Giacomo Prampolini, et al.
Journal of Chemical Theory and Computation
|
July 25, 2018
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles
Leandro Greff da Silveira, Matheus Jacobs, Giacomo Prampolini, et al.
The Journal of Physical Chemistry. B
|
November 20, 2014
Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy
Giacomo Prampolini, Pengyun Yu, Silvia Pizzanelli, et al.
Journal of Chemical Theory and Computation
|
June 29, 2021
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
J G Vilhena, Leandro Greff da Silveira, Paolo Roberto Livotto, et al.
The Journal of Chemical Physics
|
June 24, 2019
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2<sup>mod</sup>): Development and application to aromatic heterocycles
Ivo Cacelli, Filippo Lipparini, Leandro Greff da Silveira, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 12, 2007
Banana-shaped molecules peculiarly oriented in a magnetic field: (2)H NMR spectroscopy and quantum mechanical calculations
Valentina Domenici, Carlo Alberto Veracini, Katalin Fodor-Csorba, et al.
Angewandte Chemie (International Ed. in English)
|
April 19, 2019
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH<sub>2</sub> F<sub>2</sub> )<sub>n</sub> ⋅⋅⋅(H<sub>2</sub> O)<sub>m</sub>
Camilla Calabrese, Weixing Li, Giacomo Prampolini, et al.
Scientific Reports
|
February 3, 2017
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control
Raffaella Micillo, Lucia Panzella, Mariagrazia Iacomino, et al.
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Search research articles
Search
Showing results (41-50 of 49) with videos related to
Sort By:
Page
of 5
You have reached the last page of results.
This site can display upto 49 results.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2013
Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
Vincenzo Barone, Ivo Cacelli, Nicola De Mitri, et al.
Journal of Chemical Theory and Computation
|
January 5, 2018
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach
Matheus Jacobs, Leandro Greff Da Silveira, Giacomo Prampolini, et al.
Journal of Chemical Theory and Computation
|
July 25, 2018
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles
Leandro Greff da Silveira, Matheus Jacobs, Giacomo Prampolini, et al.
The Journal of Physical Chemistry. B
|
November 20, 2014
Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy
Giacomo Prampolini, Pengyun Yu, Silvia Pizzanelli, et al.
Journal of Chemical Theory and Computation
|
June 29, 2021
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
J G Vilhena, Leandro Greff da Silveira, Paolo Roberto Livotto, et al.
The Journal of Chemical Physics
|
June 24, 2019
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2<sup>mod</sup>): Development and application to aromatic heterocycles
Ivo Cacelli, Filippo Lipparini, Leandro Greff da Silveira, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 12, 2007
Banana-shaped molecules peculiarly oriented in a magnetic field: (2)H NMR spectroscopy and quantum mechanical calculations
Valentina Domenici, Carlo Alberto Veracini, Katalin Fodor-Csorba, et al.
Angewandte Chemie (International Ed. in English)
|
April 19, 2019
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH<sub>2</sub> F<sub>2</sub> )<sub>n</sub> ⋅⋅⋅(H<sub>2</sub> O)<sub>m</sub>
Camilla Calabrese, Weixing Li, Giacomo Prampolini, et al.
Scientific Reports
|
February 3, 2017
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control
Raffaella Micillo, Lucia Panzella, Mariagrazia Iacomino, et al.
Page
of 5