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Chemistry (Weinheim an Der Bergstrasse, Germany)
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May 4, 2006
The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations
Jesper W Krogh, Giampaolo Barone, Roland Lindh
Journal of Computational Chemistry
|
March 12, 2010
A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability
Asbjørn Holt, Jonas Boström, Gunnar Karlström, et al.
The Journal of Physical Chemistry. A
|
January 31, 2008
Nuclear quadrupole moment of 119Sn
Giampaolo Barone, Remigius Mastalerz, Markus Reiher, et al.
Journal of Chemical Theory and Computation
|
November 2, 2020
Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts
Daniel Sethio, Gerardo Raggi, Roland Lindh, et al.
The Journal of Chemical Physics
|
August 28, 2007
Analytic high-order Douglas-Kroll-Hess electric field gradients
Remigius Mastalerz, Giampaolo Barone, Roland Lindh, et al.
Biochimica Et Biophysica Acta
|
September 18, 2012
Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs
Inga Hoffmann, Mats Hamberg, Roland Lindh, et al.
The Journal of Physical Chemistry. A
|
March 14, 2024
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Daniel Sethio, Emily Azzopardi, Ignacio Fdez Galván, et al.
The Journal of Chemical Physics
|
April 25, 2009
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
Francesco Aquilante, Laura Gagliardi, Thomas Bondo Pedersen, et al.
Journal of Computational Chemistry
|
January 8, 2015
A surface hopping algorithm for nonadiabatic minimum energy path calculations
Igor Schapiro, Daniel Roca-Sanjuán, Roland Lindh, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies
Marco Marazzi, Isabelle Navizet, Roland Lindh, et al.
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of 12
Search research articles
Search
Showing results (21-30 of 114) with videos related to
Sort By:
Page
of 12
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 4, 2006
The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations
Jesper W Krogh, Giampaolo Barone, Roland Lindh
Journal of Computational Chemistry
|
March 12, 2010
A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability
Asbjørn Holt, Jonas Boström, Gunnar Karlström, et al.
The Journal of Physical Chemistry. A
|
January 31, 2008
Nuclear quadrupole moment of 119Sn
Giampaolo Barone, Remigius Mastalerz, Markus Reiher, et al.
Journal of Chemical Theory and Computation
|
November 2, 2020
Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts
Daniel Sethio, Gerardo Raggi, Roland Lindh, et al.
The Journal of Chemical Physics
|
August 28, 2007
Analytic high-order Douglas-Kroll-Hess electric field gradients
Remigius Mastalerz, Giampaolo Barone, Roland Lindh, et al.
Biochimica Et Biophysica Acta
|
September 18, 2012
Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs
Inga Hoffmann, Mats Hamberg, Roland Lindh, et al.
The Journal of Physical Chemistry. A
|
March 14, 2024
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Daniel Sethio, Emily Azzopardi, Ignacio Fdez Galván, et al.
The Journal of Chemical Physics
|
April 25, 2009
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
Francesco Aquilante, Laura Gagliardi, Thomas Bondo Pedersen, et al.
Journal of Computational Chemistry
|
January 8, 2015
A surface hopping algorithm for nonadiabatic minimum energy path calculations
Igor Schapiro, Daniel Roca-Sanjuán, Roland Lindh, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies
Marco Marazzi, Isabelle Navizet, Roland Lindh, et al.
Page
of 12