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Issue Date
Title
Author(s)
2012-01-01
First steps towards quantum refinement of protein X-ray structures
Goerigk, L
;
Falklöf, O
;
Collyer, CA
;
Reimers, JR
2015-11-10
A priori calculations of the free energy of formation from solution of polymorphic self-Assembled monolayers
Reimers, JR
;
Panduwinata, D
;
Visser, J
;
Chin, Y
;
Tang, C
;
Goerigk, L
;
Ford, MJ
;
Sintic, M
;
Sum, TJ
;
Coenen, MJJ
;
Hendriksen, BLM
;
Elemans, JAAW
;
Hush, NS
;
Crossley, MJ
2014-12-18
Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures
Goerigk, L
;
Collyer, CA
;
Reimers, JR
2013-07-09
Efficient methods for the quantum chemical treatment of protein structures: The effects of London-dispersion and basis-set incompleteness on peptide and water-cluster geometries
Goerigk, L
;
Reimers, JR
2016-05-02
Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
Reimers, JR
;
Ford, MJ
;
Goerigk, L
2016-01-28
From chaos to order: Chain-length dependence of the free energy of formation of meso-tetraalkylporphyrin self-assembled monolayer polymorphs
Reimers, JR
;
Panduwinata, D
;
Visser, J
;
Chin, Y
;
Tang, C
;
Goerigk, L
;
Ford, MJ
;
Baker, M
;
Sum, TJ
;
Coenen, MJJ
;
Hendriksen, BLM
;
Elemans, JAAW
;
Hush, NS
;
Crossley, MJ
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Subject
2
Chemical Physics
1
Crystallography, X-Ray
1
Models, Molecular
1
Muramidase
1
Physical Chemistry
1
Protein Conformation
1
Proteins
1
Quantum Theory
Date issued
2
2016
1
2012
1
2013
1
2014
1
2015
Has File(s)
6
true
Type
5
Journal Article
1
Chapter
Copyright Status
3
closed_access
3
open_access