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Journal of Chemical Theory and Computation
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April 26, 2022
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Martina Stella, Kritam Thapa, Luigi Genovese, et al.
Journal of Chemical Theory and Computation
|
March 29, 2020
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
William Dawson, Stephan Mohr, Laura E Ratcliff, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 20, 2025
Combining the maximum overlap method with multiwavelets for core-ionisation energy calculations
Niklas Göllmann, Matthew R Ludwig, Peter Wind, et al.
The Journal of Physical Chemistry. A
|
May 8, 2019
Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach
Laura E Ratcliff, W Scott Thornton, Álvaro Vázquez Mayagoitia, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
November 24, 2021
Exploring metastable states in UO<sub>2</sub>using hybrid functionals and dynamical mean field theory
Laura E Ratcliff, Luigi Genovese, Hyowon Park, et al.
The Journal of Chemical Physics
|
April 27, 2023
Complexity reduction in density functional theory: Locality in space and energy
William Dawson, Eisuke Kawashima, Laura E Ratcliff, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
January 19, 2018
Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
Laura E Ratcliff, A Degomme, José A Flores-Livas, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 12, 2015
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E Ratcliff, Luigi Genovese, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 20, 2025
Simulation of radiation damage on [M(COD)Cl]<sub>2</sub> using density functional theory
Nathalie K Fernando, Nayera Ahmed, Katherine Milton, et al.
The Journal of Chemical Physics
|
June 2, 2014
Daubechies wavelets for linear scaling density functional theory
Stephan Mohr, Laura E Ratcliff, Paul Boulanger, et al.
Page
of 4
Search research articles
Search
Showing results (11-20 of 37) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
April 26, 2022
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Martina Stella, Kritam Thapa, Luigi Genovese, et al.
Journal of Chemical Theory and Computation
|
March 29, 2020
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
William Dawson, Stephan Mohr, Laura E Ratcliff, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 20, 2025
Combining the maximum overlap method with multiwavelets for core-ionisation energy calculations
Niklas Göllmann, Matthew R Ludwig, Peter Wind, et al.
The Journal of Physical Chemistry. A
|
May 8, 2019
Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach
Laura E Ratcliff, W Scott Thornton, Álvaro Vázquez Mayagoitia, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
November 24, 2021
Exploring metastable states in UO<sub>2</sub>using hybrid functionals and dynamical mean field theory
Laura E Ratcliff, Luigi Genovese, Hyowon Park, et al.
The Journal of Chemical Physics
|
April 27, 2023
Complexity reduction in density functional theory: Locality in space and energy
William Dawson, Eisuke Kawashima, Laura E Ratcliff, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
January 19, 2018
Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
Laura E Ratcliff, A Degomme, José A Flores-Livas, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 12, 2015
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E Ratcliff, Luigi Genovese, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 20, 2025
Simulation of radiation damage on [M(COD)Cl]<sub>2</sub> using density functional theory
Nathalie K Fernando, Nayera Ahmed, Katherine Milton, et al.
The Journal of Chemical Physics
|
June 2, 2014
Daubechies wavelets for linear scaling density functional theory
Stephan Mohr, Laura E Ratcliff, Paul Boulanger, et al.
Page
of 4