Standout Papers
Citation Impact
Citing Papers
Thermal emission from WASP-24b at 3.6 and 4.5μm
2012 StandoutNobel
A global analysis ofSpitzerand new HARPS data confirms the loneliness and metal-richness of GJ 436 b
2014 StandoutNobel
Fundamentals and advances in magnesium alloy corrosion
2017 Standout
Re-epithelialization and immune cell behaviour in an ex vivo human skin model
2020 Standout
CHEMICAL CONSEQUENCES OF THE C/O RATIO ON HOT JUPITERS: EXAMPLES FROM WASP-12b, CoRoT-2b, XO-1b, AND HD 189733b
2012
Non-animal models in dermatological research
2018
Water adsorption on carbon - A review
2017
Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts
2012 Standout
Light-driven altitudinal molecular motors on surfaces
2009 StandoutNobel
COMPOSITIONAL DIVERSITY IN THE ATMOSPHERES OF HOT NEPTUNES, WITH APPLICATION TO GJ 436b
2013
Hydrogen Storage in Microporous Metal–Organic Frameworks with Exposed Metal Sites
2008 Standout
Enhanced semiempirical QM methods for biomolecular interactions
2015
Role of the gut microbiota in nutrition and health
2018 Standout
Chemically Tunable Nanoscale Propellers of Liquids
2007
Energy and fuels from electrochemical interfaces
2016 Standout
Hydrogen storage in metal–organic frameworks
2009 Standout
A Membrane Burial Potential with H-Bonds and Applications to Curved Membranes and Fast Simulations
2018 StandoutNobel
Partial Dissociation of Water Molecules in the (3 × 2
1998
Molecular-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers
2015 StandoutNobel
Specific Ion Effects at the Air/Water Interface
2005 Standout
Multiwalled carbon nanotube/cement composites with exceptional electromagnetic interference shielding properties
2013 Standout
FTIR Investigation of the H2, N2, and C2H4 Molecular Complexes Formed on the Cr(II) Sites in the Phillips Catalyst: a Preliminary Step in the understanding of a Complex System
2005
Mixed Molecular and Dissociative Water Adsorption on MgO[100]
1999
A potential model for the study of ices and amorphous water: TIP4P/Ice
2005 Standout
Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms
1998
Acetone and Water on TiO2(110): Competition for Sites
2005
Water on FeO(111) and Fe3O4(111): Adsorption Behavior on Different Surface Terminations
2000
The ORCA quantum chemistry program package
2020 Standout
Hydration Structures of MgO, CaO, and SrO (001) Surfaces
2016
Computer Simulation of Liquids
2017 Standout
Molecular dynamics simulation of polarizable ice adlayers on MgO(100)
1998
Narrow Mie Optical Cavity Resonances from Individual 100 nm Hematite Crystallites
2000 StandoutNobel
Growth of Cement Hydration Products on Single‐Walled Carbon Nanotubes
2009
Effect of ultrasonication energy on engineering properties of carbon nanotube reinforced cement pastes
2015 Standout
Raman Spectroscopy of Lithographically Patterned Graphene Nanoribbons
2011 StandoutNobel
Interaction energies, structure, and dynamics at functionalized graphitic structure–liquid phase interfaces in an aqueous calcium sulfate solution by molecular dynamics simulation
2009
Software update: the ORCA program system, version 4.0
2017 Standout
Density, distribution, and orientation of water molecules inside and outside carbon nanotubes
2008
The structure and spectroscopy of monolayers of water on MgO: An ab initio study
2000
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water
2002
Interaction of NaCl with solid water
2004
The interaction of water with solid surfaces: fundamental aspects revisited
2002 Standout
Water and Methanol Adsorption on MgO(100)/Mo(100) Studied by Electron Spectroscopies and Thermal Programmed Desorption
2000
Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements
2013
Bridging the pressure and materials gaps between catalysis and surface science: clean and modified oxide surfaces
2001
First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces
2006
Dynamic Heterogeneous Dielectric Generalized Born (DHDGB): An Implicit Membrane Model with a Dynamically Varying Bilayer Thickness
2013
Structure and Dynamics of the Water/MgO Interface
1996
Scattering of water from graphite: simulations and experiments
1999
Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications
2013 Standout
Hartree–Fock periodic study of the chemisorption of small molecules on TiO2 and MgO surfaces
1999
Impact of admixtures on the hydration kinetics of Portland cement
2011 Standout
Dynamics of surface reactions induced by low-energy electrons Oxidation of hydrogen-passivated Si by H2O
1997
Molecular Simulation of Water in Carbon Nanotubes
2008
Thermal emission at 3.6–8 μm from WASP-19b: a hot Jupiter without a stratosphere orbiting an active star
2013 StandoutNobel
Influence of surface chemistry on the electronic properties of graphene nanoflakes
2010
Water Desalination across Nanoporous Graphene
2012 Standout
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
2017 Standout
Structures of the Ordered Water Monolayer on MgO(001)
2011
Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li + -Ni(OH) 2 -Pt Interfaces
2011 StandoutScience
Rethinking the term “pi-stacking”
2012 Standout
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2017 Standout
A helium atom scattering study of water adsorption on the NaCl(100) single crystal surface
1995
Vibrational and Thermodynamic Properties of H2Adsorbed on MgO in the 300−20 K Interval
2004
Ab initioand semiempirical studies of the adsorption and dissociation of water on pure, defective, and doped MgO (001) surfaces
1998
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Dispersion-Corrected Mean-Field Electronic Structure Methods
2016
Multiscale Imaging and Tip-Scratch Studies Reveal Insight into the Plasma Oxidation of Graphite
2007
Dissociation of Water at the MgO(100)−Water Interface: Comparison of Theory with Experiment
1999
Femtosecond Surface Vibrational Spectroscopy of CO Adsorbed on Ru(001) during Desorption
2000 StandoutNobel
The Tropospheric Chemistry of Sea Salt: A Molecular-Level View of the Chemistry of NaCl and NaBr
2003
Computation of the static polarizabilities of multi-wall carbon nanotubes and fullerites using a Gaussian regularized point dipole interaction model
2006
Observation of the second ordered phase of water on the MgO(100) surface: Low energy electron diffraction and helium atom scattering studies
1996
A review on polymer nanofibers by electrospinning and their applications in nanocomposites
2003 Standout
Nanotechnology in concrete – A review
2010 Standout
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
The Metabolic Plant Feedback Hypothesis: How Plant Secondary Metabolites Nonspecifically Impact Human Health
2016
Density Functional Investigation of Thioepoxidated and Thiolated Graphene
2009
High-precision multiwavelength eclipse photometry of the ultra-hot gas giant exoplanet WASP-103 b
2017 StandoutNobel
In-situ synthesizing carbon nanotubes on cement to develop self-sensing cementitious composites for smart high-speed rail infrastructures
2022 Standout
Isotope effects in the thermal desorption of water from Ru()
2003 StandoutNobel
A review of surfactants as corrosion inhibitors and associated modeling
2017 Standout
Hydrogen as a Cause of Doping in Zinc Oxide
2000 Standout
The Melting Temperature of Liquid Water with the Effective Fragment Potential
2015
MOLECULES AT SURFACES AND INTERFACES STUDIED USING VIBRATIONAL SPECTROSCOPIES AND RELATED TECHNIQUES
1999
Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation
2009
Molecular Structure of Water at Interfaces: Wetting at the Nanometer Scale
2006
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
2007 Standout
CARBON-RICH GIANT PLANETS: ATMOSPHERIC CHEMISTRY, THERMAL INVERSIONS, SPECTRA, AND FORMATION CONDITIONS
2011
A surface science perspective on TiO2 photocatalysis
2011 Standout
Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations
2000
The surface science of titanium dioxide
2003 Standout
A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
2008
Desorption and Reaction of Water on MgO(100) Studied as a Function of Surface Preparation
2000
High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks
2024 StandoutNobel
Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface
2000
Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide
1996
The Essential Medicinal Chemistry of Curcumin
2017 Standout
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution
1999
Interaction of Substituted Aromatic Compounds with Graphene
2008
Works of Sylvain Picaud being referenced
Dynamics of ice layers deposited on MgO(001): Quasielastic neutron scattering experiments and molecular dynamics simulations
2001
Anesthetic molecules embedded in a lipid membrane: a computer simulation study
2012
Adsorption of water molecules on partially oxidized graphite surfaces: a molecular dynamics study of the competition between OH and COOH sites,
2008
Theoretical Study of the Adsorption of Water on a Model Soot Surface: II. Molecular Dynamics Simulations
2004
Interpretation of the polarization infrared spectrum of CO2 monolayers adsorbed on ionic substrates
1995
Ammonia Clathrate Hydrate As Seen from Grand Canonical Monte Carlo Simulations
2018 Standout
A theoretical characterization of the interaction of water with oxidized carbonaceous clusters
2009
Monolayers of acetone and methanol molecules on ice
2000
Adsorption of water on MgO(100): A singular behavior
1998
Adsorption of polar molecules on substrates with strong electric surface fields: from aggregates to monolayers
1993
The Ice−Vapor Interface and the Melting Point of Ice Ih for the Polarizable POL3 Water Model
2011
Geometry of (NH3)n and (H2O)n aggregates adsorbed on well characterized MgO(100) and Si(111)-(1 × 1)H substrates
1992
Monolayers of ortho-H2, para-H2, para-D2 and normal-H2 adsorbed on NaCl(001) single crystal surfaces
1999
A molecular dynamics study of the structure of water layers adsorbed on MgO(100)
1998
Ab initio study of the water adsorption on hydroxylated graphite surfaces
2005
Theoretical study of the monolayer structures of CO adsorbed on NaCl(100)
1993
Adsorption of HF and HCl molecules on ice at 190 and 235 K from molecular dynamics simulations: Free energy profiles and residence times
2003
Grand canonical Monte Carlo simulation of the adsorption isotherms of water molecules on model soot particles
2007
Molecular dynamics simulations of polarizable nanotubes interacting with water
2005
Structure of the neopentane monolayer adsorbed on MgO(001): experiments and calculations
2003
ON THE VOLATILE ENRICHMENTS AND HEAVY ELEMENT CONTENT IN HD189733b
2011
Molecular physisorption on atom-adsorbed unreconstructed (111) silicon surfaces
1991
A semi-empirical potential model for calculating interactions between large aromatic molecules and graphite surfaces
2006
NH3 physisorption on MgO(100) substrate. Potential calculations revisited
1993
Adsorption of acetone molecules on proton ordered ice. A molecular dynamics study
2000
Water monolayers on MgO(100): structural investigations by LEED experiments, tensor LEED dynamical analysis and potential calculations
1998
Structure and dynamics of ice Ih films upon HCl adsorption between 190 and 270 K. II. Molecular dynamics simulations
2002
Molecular Dynamics Simulation Study of Water Adsorption on Hydroxylated Graphite Surfaces
2006
Molecular dynamics study of diffusion of formaldehyde in ice
2006
Adsorption of ortho and para H2 on NaCl(001)
1998
Theoretical Study of the Adsorption of Water on a Model Soot Surface: I. Quantum Chemical Calculations
2004