A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surfaces is of immense importance in numerous applications and poses a true challenge for theory. Density functional theory (DFT) is a quantum-mechanical tool well established for its ability to balance large system size with good accuracy in first-principles studies. However, traditional implementations cannot describe the nonlocal van der Waals interactions, that are essential in many soft matter systems, including biomolecule-surface interactions. Recently, a van der Waals density functional (vdW-DF) has been developed, making DFT applicable to soft matter. Since the functional is new, it is important to evaluate its performance. Here two ver...
The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated usin...
Using theory and computations, we study structural and electronic properties of nanoscale systems wh...
The adsorption of a molecule at a surface is a fundamental step in a wide variety of industrially re...
A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surf...
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals ...
In order to theoretically study large and complex systems, a variety of approaches that can be categ...
An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and g...
The adsorption of neutral (poly)-aromatic, antiaromatic, and more generally π-conjugated systems on ...
The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil...
Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure m...
The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil...
International audienceBiomolecules have complex structures, and noncovalent interactions are crucial...
© 2017 Elsevier Inc. All rights reserved. Practical aspects are considered that users need to know i...
The adsorption of benzene and C60 on graphene and boron nitride is studied using density functional ...
The adsorption of cytosine on Au(111) is investigated using density functional theory with the nonlo...
The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated usin...
Using theory and computations, we study structural and electronic properties of nanoscale systems wh...
The adsorption of a molecule at a surface is a fundamental step in a wide variety of industrially re...
A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surf...
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals ...
In order to theoretically study large and complex systems, a variety of approaches that can be categ...
An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and g...
The adsorption of neutral (poly)-aromatic, antiaromatic, and more generally π-conjugated systems on ...
The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil...
Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure m...
The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil...
International audienceBiomolecules have complex structures, and noncovalent interactions are crucial...
© 2017 Elsevier Inc. All rights reserved. Practical aspects are considered that users need to know i...
The adsorption of benzene and C60 on graphene and boron nitride is studied using density functional ...
The adsorption of cytosine on Au(111) is investigated using density functional theory with the nonlo...
The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated usin...
Using theory and computations, we study structural and electronic properties of nanoscale systems wh...
The adsorption of a molecule at a surface is a fundamental step in a wide variety of industrially re...