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Journal of Chemical Theory and Computation
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April 23, 2020
Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals
Ziling Luo, Rustam Z Khaliullin
Journal of Chemical Theory and Computation
|
August 9, 2021
Variable-Metric Localization of Occupied and Virtual Orbitals
Ziling Luo, Rustam Z Khaliullin
Nature Communications
|
February 7, 2013
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Thomas D Kühne, Rustam Z Khaliullin
Physical Chemistry Chemical Physics : PCCP
|
August 10, 2013
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Rustam Z Khaliullin, Thomas D Kühne
Journal of the American Chemical Society
|
February 14, 2014
Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water
Thomas D Kühne, Rustam Z Khaliullin
Journal of Chemical Theory and Computation
|
November 22, 2015
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
Rustam Z Khaliullin, Joost VandeVondele, Jürg Hutter
Journal of Chemical Theory and Computation
|
April 2, 2025
Direct Unconstrained Optimization of Excited States in Density Functional Theory
Hanh D M Pham, Rustam Z Khaliullin
Physical Chemistry Chemical Physics : PCCP
|
November 30, 2017
Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules
Ziling Luo, Tomislav Friščić, Rustam Z Khaliullin
The Journal of Physical Chemistry Letters
|
April 5, 2019
Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water
Yonghwan Yun, Rustam Z Khaliullin, Yousung Jung
Journal of Chemical Theory and Computation
|
September 11, 2024
Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory
Hanh D M Pham, Rustam Z Khaliullin
Page
of 5
Search research articles
Search
Showing results (1-10 of 42) with videos related to
Sort By:
Page
of 5
Journal of Chemical Theory and Computation
|
April 23, 2020
Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals
Ziling Luo, Rustam Z Khaliullin
Journal of Chemical Theory and Computation
|
August 9, 2021
Variable-Metric Localization of Occupied and Virtual Orbitals
Ziling Luo, Rustam Z Khaliullin
Nature Communications
|
February 7, 2013
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Thomas D Kühne, Rustam Z Khaliullin
Physical Chemistry Chemical Physics : PCCP
|
August 10, 2013
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Rustam Z Khaliullin, Thomas D Kühne
Journal of the American Chemical Society
|
February 14, 2014
Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water
Thomas D Kühne, Rustam Z Khaliullin
Journal of Chemical Theory and Computation
|
November 22, 2015
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
Rustam Z Khaliullin, Joost VandeVondele, Jürg Hutter
Journal of Chemical Theory and Computation
|
April 2, 2025
Direct Unconstrained Optimization of Excited States in Density Functional Theory
Hanh D M Pham, Rustam Z Khaliullin
Physical Chemistry Chemical Physics : PCCP
|
November 30, 2017
Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules
Ziling Luo, Tomislav Friščić, Rustam Z Khaliullin
The Journal of Physical Chemistry Letters
|
April 5, 2019
Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water
Yonghwan Yun, Rustam Z Khaliullin, Yousung Jung
Journal of Chemical Theory and Computation
|
September 11, 2024
Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory
Hanh D M Pham, Rustam Z Khaliullin
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of 5