Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

(2020) Santosh Adhikari et al.   Physical Review Materials

Different bonding type along each crystallographic axis: Computational study of poly( p -phenylene terephthalamide)

(2020) Jie Yu et al.   Physical Review Materials

Effects of van der Waals Dispersion Interactions in Density Functional Studies of Adsorption, Catalysis, and Tribology on Metals

(2020) Dingwang Yuan et al.   Journal of Physical Chemistry C

A Van Der Waals Correction to the Physisorption of Graphene on Metal Surfaces

(2019) Hong Tang et al.   Journal of Physical Chemistry C

First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

(2019) Niraj K. Nepal et al.   Physical Review Materials

Binding energies of benzene on coinage metal surfaces: Equal stability on different metals

(2018) Friedrich Maaß et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional

(2018) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

(2018) Eric B. Isaacs et al.   PHYSICAL REVIEW MATERIALS

Adsorption of Monocyclic Aromatics on Transition Metal Surfaces: Insight into Variation of Binding Strength from First-Principles

(2018) Xin Jia et al.   Journal of Physical Chemistry C

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

(2018) Yuhao Fu et al.   PHYSICAL REVIEW LETTERS

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model

(2016) Matthew S. Christian et al.   Journal of Chemical Theory and Computation

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

(2016) Pier Luigi Silvestrelli et al.   JOURNAL OF LOW TEMPERATURE PHYSICS

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

(2016) Reinhard J. Maurer et al.   PROGRESS IN SURFACE SCIENCE

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

(2016) Haowei Peng et al.   Physical Review X

Aromatic molecules on low-index coinage metal surfaces: Many-body dispersion effects

(2016) Yingda Jiang et al.   Scientific Reports

Benzene partial hydrogenation: advances and perspectives

(2015) Lucas Foppa et al.   CHEMICAL SOCIETY REVIEWS

Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals

(2015) Wei Liu et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

(2014) Wei Liu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical study of the adsorption of benzene on coinage metals

(2014) Werner Reckien et al.   Beilstein Journal of Organic Chemistry

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces

(2014) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

(2014) Damien J. Carter et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Organic semiconductor density of states controls the energy level alignment at electrode interfaces

(2014) Martin Oehzelt et al.   Nature Communications

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions

(2013) Handan Yildirim et al.   Journal of Physical Chemistry C

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

(2013) Wei Liu et al.   NEW JOURNAL OF PHYSICS

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Graphene-Based Chemical Sensors

(2012) Fazel Yavari et al.   Journal of Physical Chemistry Letters

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Graphene-based electronic sensors

(2012) Qiyuan He et al.   Chemical Science

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Zeolite supported platinum catalysts for benzene hydrogenation and naphthene isomerization

(2010) Kun-Yeh Tsai et al.   CATALYSIS TODAY

A first-principles study of weakly bound molecules using exact exchange and the random phase approximation

(2010) Huy-Viet Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Extraction of Benzene or Thiophene fromn-Heptane Using Ionic Liquids. NMR and Thermodynamic Study

(2010) Anne-Laure Revelli et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study

(2009) Poul Georg Moses et al.   JOURNAL OF CATALYSIS

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Aromatic adsorption on metals via first-principles density functional theory

(2009) S. J. Jenkins   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS