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Journal of Chemical Theory and Computation
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November 22, 2015
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
Rustam Z Khaliullin, Joost VandeVondele, Jürg Hutter
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 15, 2007
Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics
Atsushi Urakawa, Marcella Iannuzzi, Jürg Hutter, et al.
The Journal of Physical Chemistry. B
|
January 8, 2014
Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory
Mandes Schönherr, Ben Slater, Jürg Hutter, et al.
Journal of Chemical Theory and Computation
|
September 18, 2024
Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory
Beliz Sertcan Gökmen, Jürg Hutter, Anna-Sophia Hehn
Chimia
|
December 4, 2023
Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater
Hiroko Satoh, Jasmin Hafner, Jürg Hutter, et al.
Topics in Current Chemistry
|
August 16, 2011
Real-world predictions from ab initio molecular dynamics simulations
Barbara Kirchner, Philipp J di Dio, Jürg Hutter
Angewandte Chemie (International Ed. in English)
|
September 23, 2024
Electronic Response and Charge Inversion at Polarized Gold Electrode
Linnéa Andersson, Michiel Sprik, Jürg Hutter, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 13, 2015
Non-innocent adsorption of Co-pyrphyrin on rutile(110)
Yeliz Gurdal, Sandra Luber, Jürg Hutter, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 19, 2008
A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase
Fanny Masson, Teodoro Laino, Ursula Rothlisberger, et al.
The Journal of Chemical Physics
|
June 10, 2008
Ab initio molecular dynamics using hybrid density functionals
Manuel Guidon, Florian Schiffmann, Jürg Hutter, et al.
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of 11
Search research articles
Search
Showing results (41-50 of 101) with videos related to
Sort By:
Page
of 11
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
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
June 15, 2007
Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics
Atsushi Urakawa, Marcella Iannuzzi, Jürg Hutter, et al.
The Journal of Physical Chemistry. B
|
January 8, 2014
Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory
Mandes Schönherr, Ben Slater, Jürg Hutter, et al.
Journal of Chemical Theory and Computation
|
September 18, 2024
Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory
Beliz Sertcan Gökmen, Jürg Hutter, Anna-Sophia Hehn
Chimia
|
December 4, 2023
Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater
Hiroko Satoh, Jasmin Hafner, Jürg Hutter, et al.
Topics in Current Chemistry
|
August 16, 2011
Real-world predictions from ab initio molecular dynamics simulations
Barbara Kirchner, Philipp J di Dio, Jürg Hutter
Angewandte Chemie (International Ed. in English)
|
September 23, 2024
Electronic Response and Charge Inversion at Polarized Gold Electrode
Linnéa Andersson, Michiel Sprik, Jürg Hutter, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 13, 2015
Non-innocent adsorption of Co-pyrphyrin on rutile(110)
Yeliz Gurdal, Sandra Luber, Jürg Hutter, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 19, 2008
A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase
Fanny Masson, Teodoro Laino, Ursula Rothlisberger, et al.
The Journal of Chemical Physics
|
June 10, 2008
Ab initio molecular dynamics using hybrid density functionals
Manuel Guidon, Florian Schiffmann, Jürg Hutter, et al.
Page
of 11