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Journal of Chemical Theory and Computation
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April 17, 2018
Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases
Martin P Bircher, Ursula Rothlisberger
The Journal of Physical Chemistry Letters
|
June 26, 2018
Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations
Martin P Bircher, Ursula Rothlisberger
Chemical Science
|
March 22, 2024
Structure and dynamics of liquid water from <i>ab initio</i> simulations: adding Minnesota density functionals to Jacob's ladder
Justin Villard, Martin P Bircher, Ursula Rothlisberger
Journal of Chemical Theory and Computation
|
September 11, 2020
Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States
Martin P Bircher, Justin Villard, Ursula Rothlisberger
Journal of Chemical Theory and Computation
|
December 4, 2023
Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit
Justin Villard, Martin P Bircher, Ursula Rothlisberger
Journal of Chemical Theory and Computation
|
December 7, 2018
Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians
Martin P Bircher, Pablo López-Tarifa, Ursula Rothlisberger
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
February 19, 2025
Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI<sub>3</sub>
Cecilia Vona, Mathias Dankl, Ariadni Boziki, et al.
Journal of Chemical Theory and Computation
|
September 10, 2019
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, et al.
Journal of Chemical Theory and Computation
|
April 19, 2019
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
December 3, 2014
Human infrared vision is triggered by two-photon chromophore isomerization
Grazyna Palczewska, Frans Vinberg, Patrycjusz Stremplewski, et al.
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Search research articles
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Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
April 17, 2018
Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases
Martin P Bircher, Ursula Rothlisberger
The Journal of Physical Chemistry Letters
|
June 26, 2018
Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations
Martin P Bircher, Ursula Rothlisberger
Chemical Science
|
March 22, 2024
Structure and dynamics of liquid water from <i>ab initio</i> simulations: adding Minnesota density functionals to Jacob's ladder
Justin Villard, Martin P Bircher, Ursula Rothlisberger
Journal of Chemical Theory and Computation
|
September 11, 2020
Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States
Martin P Bircher, Justin Villard, Ursula Rothlisberger
Journal of Chemical Theory and Computation
|
December 4, 2023
Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit
Justin Villard, Martin P Bircher, Ursula Rothlisberger
Journal of Chemical Theory and Computation
|
December 7, 2018
Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians
Martin P Bircher, Pablo López-Tarifa, Ursula Rothlisberger
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
February 19, 2025
Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI<sub>3</sub>
Cecilia Vona, Mathias Dankl, Ariadni Boziki, et al.
Journal of Chemical Theory and Computation
|
September 10, 2019
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, et al.
Journal of Chemical Theory and Computation
|
April 19, 2019
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
December 3, 2014
Human infrared vision is triggered by two-photon chromophore isomerization
Grazyna Palczewska, Frans Vinberg, Patrycjusz Stremplewski, et al.
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of 2