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Proceedings of the National Academy of Sciences of the United States of America
|
March 9, 2010
An atomistic picture of the regeneration process in dye sensitized solar cells
Florian Schiffmann, Joost Vandevondele, Jürg Hutter, et al.
The Journal of Chemical Physics
|
January 11, 2005
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
Joost VandeVondele, Fawzi Mohamed, Matthias Krack, et al.
The Journal of Physical Chemistry. A
|
March 5, 2011
Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice
Garold Murdachaew, Christopher J Mundy, Gregory K Schenter, et al.
The Journal of Chemical Physics
|
July 10, 2009
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method
Valéry Weber, Marcella Iannuzzi, Samuele Giani, et al.
Journal of the American Chemical Society
|
March 23, 2011
Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups
Hiroko Satoh, Shino Manabe, Yukishige Ito, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
December 6, 2013
Significant substituent effect on the anomerization of pyranosides: mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer
Shino Manabe, Hiroko Satoh, Jürg Hutter, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 5, 2003
QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
Ute F Röhrig, Irmgard Frank, Jürg Hutter, et al.
The Journal of Physical Chemistry. B
|
February 24, 2006
Molecular dynamics simulation of liquid water: hybrid density functionals
Teodora Todorova, Ari P Seitsonen, Jürg Hutter, et al.
Nature Communications
|
October 2, 2023
Mechanistic insight on water dissociation on pristine low-index TiO<sub>2</sub> surfaces from machine learning molecular dynamics simulations
Zezhu Zeng, Felix Wodaczek, Keyang Liu, et al.
Journal of Chemical Theory and Computation
|
May 21, 2024
Correction to "Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods"
Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, et al.
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of 11
Search research articles
Search
Showing results (71-80 of 101) with videos related to
Sort By:
Page
of 11
Proceedings of the National Academy of Sciences of the United States of America
|
March 9, 2010
An atomistic picture of the regeneration process in dye sensitized solar cells
Florian Schiffmann, Joost Vandevondele, Jürg Hutter, et al.
The Journal of Chemical Physics
|
January 11, 2005
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
Joost VandeVondele, Fawzi Mohamed, Matthias Krack, et al.
The Journal of Physical Chemistry. A
|
March 5, 2011
Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice
Garold Murdachaew, Christopher J Mundy, Gregory K Schenter, et al.
The Journal of Chemical Physics
|
July 10, 2009
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method
Valéry Weber, Marcella Iannuzzi, Samuele Giani, et al.
Journal of the American Chemical Society
|
March 23, 2011
Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups
Hiroko Satoh, Shino Manabe, Yukishige Ito, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
December 6, 2013
Significant substituent effect on the anomerization of pyranosides: mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer
Shino Manabe, Hiroko Satoh, Jürg Hutter, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 5, 2003
QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
Ute F Röhrig, Irmgard Frank, Jürg Hutter, et al.
The Journal of Physical Chemistry. B
|
February 24, 2006
Molecular dynamics simulation of liquid water: hybrid density functionals
Teodora Todorova, Ari P Seitsonen, Jürg Hutter, et al.
Nature Communications
|
October 2, 2023
Mechanistic insight on water dissociation on pristine low-index TiO<sub>2</sub> surfaces from machine learning molecular dynamics simulations
Zezhu Zeng, Felix Wodaczek, Keyang Liu, et al.
Journal of Chemical Theory and Computation
|
May 21, 2024
Correction to "Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods"
Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, et al.
Page
of 11