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Journal of Computational Chemistry
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March 30, 2026
ASH: A Multi-Scale, Multi-Theory Modeling Program
Ragnar Bjornsson
Inorganic Chemistry
|
August 18, 2020
Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron-Vanadium Cofactor
Bardi Benediktsson, Ragnar Bjornsson
Inorganic Chemistry
|
March 29, 2023
Understanding the Electronic Structure Basis for N<sub>2</sub> Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation
Yunjie Pang, Ragnar Bjornsson
Inorganic Chemistry
|
October 21, 2017
QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site
Bardi Benediktsson, Ragnar Bjornsson
Journal of Chemical Theory and Computation
|
February 15, 2022
Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
Bardi Benediktsson, Ragnar Bjornsson
Physical Chemistry Chemical Physics : PCCP
|
July 31, 2023
The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?
Yunjie Pang, Ragnar Bjornsson
Physical Chemistry Chemical Physics : PCCP
|
May 8, 2010
Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects
Ragnar Bjornsson, Ingvar Arnason
Journal of Chemical Theory and Computation
|
November 25, 2015
Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid
Ragnar Bjornsson, Michael Bühl
Dalton Transactions (Cambridge, England : 2003)
|
May 6, 2010
Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets
Ragnar Bjornsson, Michael Bühl
Physical Chemistry Chemical Physics : PCCP
|
February 1, 2023
Ionization energies of metallocenes: a coupled cluster study of cobaltocene
Heiðar Már Aðalsteinsson, Ragnar Bjornsson
Page
of 6
Search research articles
Search
Showing results (1-10 of 58) with videos related to
Sort By:
Page
of 6
Journal of Computational Chemistry
|
March 30, 2026
ASH: A Multi-Scale, Multi-Theory Modeling Program
Ragnar Bjornsson
Inorganic Chemistry
|
August 18, 2020
Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron-Vanadium Cofactor
Bardi Benediktsson, Ragnar Bjornsson
Inorganic Chemistry
|
March 29, 2023
Understanding the Electronic Structure Basis for N<sub>2</sub> Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation
Yunjie Pang, Ragnar Bjornsson
Inorganic Chemistry
|
October 21, 2017
QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site
Bardi Benediktsson, Ragnar Bjornsson
Journal of Chemical Theory and Computation
|
February 15, 2022
Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
Bardi Benediktsson, Ragnar Bjornsson
Physical Chemistry Chemical Physics : PCCP
|
July 31, 2023
The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?
Yunjie Pang, Ragnar Bjornsson
Physical Chemistry Chemical Physics : PCCP
|
May 8, 2010
Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects
Ragnar Bjornsson, Ingvar Arnason
Journal of Chemical Theory and Computation
|
November 25, 2015
Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid
Ragnar Bjornsson, Michael Bühl
Dalton Transactions (Cambridge, England : 2003)
|
May 6, 2010
Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets
Ragnar Bjornsson, Michael Bühl
Physical Chemistry Chemical Physics : PCCP
|
February 1, 2023
Ionization energies of metallocenes: a coupled cluster study of cobaltocene
Heiðar Már Aðalsteinsson, Ragnar Bjornsson
Page
of 6