Citation Impact
Citing Papers
Halogen bonds in biological molecules
2004 Standout
Theoretical study of quinolines–I2 intermolecular interaction and implications on dye‐sensitized solar cell performance
2005
Density functional study of alkylpyridine–iodine interaction and its implications in the open-circuit photovoltage of dye-sensitized solar cell
2005
Cellulose nanomaterials review: structure, properties and nanocomposites
2011 Standout
Structure‐breaking effects of solvated Rb(I) in dilute aqueous solution—An ab initio QM/MM MD approach
2005
Selective gas adsorption and separation in metal–organic frameworks
2009 Standout
Fixing the Chirality and Trapping the Transition State of Helicene with Atomic Metal Glue
2009
Tl(I)‐the strongest structure‐breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study
2007
Halogen-bond geometry: a crystallographic database investigation of dihalogen complexes
2003
Local Structure Refinement of Disordered Material Models: Ion Pairing and Structure in YCl3Aqueous Solutions
2007
Specific Ion Effects at the Air/Water Interface
2005 Standout
Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study
2005
Hydration of the Calcium Ion. An EXAFS, Large-Angle X-ray Scattering, and Molecular Dynamics Simulation Study
2000
The computer simulation of proton transport in water
1999
Effect of Ions on the Structure of Water: Structure Making and Breaking
2009 Standout
Ultraviolet-laser induced dissociation and desorption of water adsorbed on Pd(111)
1990 StandoutNobel
Linear response in theory of electron transfer reactions as an alternative to the molecular harmonic oscillator model
1999 Nobel
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
2012
Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics
1997
Hydrogen Bonding in Supercritical Water. 2. Computer Simulations
1997
Supramolecular Coordination: Self-Assembly of Finite Two- and Three-Dimensional Ensembles
2011 Standout
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Structure and Nanostructure in Ionic Liquids
2015 Standout
Interaction of water with a fatty acid Langmuir film
1998
A fluctuating charge density formulation of the dielectric behavior of liquids—with applications to equilibrium and nonequilibrium solvation
1997
Computer Simulation of Liquids
2017 Standout
Gadolinium(III) Chelates as MRI Contrast Agents: Structure, Dynamics, and Applications
1999 Standout
Electromechanics of the liquid water vapour interface.
2020
Photophysics of buckminsterfullerene and other carbon cluster ions
1988 StandoutNobel
Nonlocal continuum solvation model with oscillating susceptibility kernels: A nonrigid cavity model
1998
Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials
2003
Computer simulations of aqueous electrolyte solutions
1985
Dye-Sensitized Solar Cells
2010 Standout
Calcium Ion Coordination: A Comparison with That of Beryllium, Magnesium, and Zinc
1996
A reappraisal of what we have learnt during three decades of computer simulations on water
2002
An Extended Empirical Valence Bond Model for Describing Proton Mobility in Water
1999
Solvation of the hydronium ion at the water liquid/vapor interface
2003
Mixtures of protic ionic liquids and molecular cosolvents: A molecular dynamics simulation
2014
The interaction of water with solid surfaces: fundamental aspects revisited
2002 Standout
Structure and Dynamics of Au+ Ion in Aqueous Solution: Ab Initio QM/MM MD Simulations
2004
Nonlocal Dielectric Saturation in Liquid Water
1997
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study
2002
Size and topology of molecular clusters in supercritical water: a molecular dynamics simulation
1999
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
The interaction of water with solid surfaces: Fundamental aspects
1987 Standout
Density functional study of imidazole–iodine interaction and its implication in dye-sensitized solar cell
2004
Circular Dichroism of Chiral Nematic Films of Cellulose Nanocrystals Loaded with Plasmonic Nanoparticles
2015
Ion-dependent protein–surface interactions from intrinsic solvent response
2021 StandoutNobel
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol: Vibrational frequency shifts as a probe of the quantum mechanical/molecular mechanical coupling
1996
Nonlocal dielectric function of water: How strong are the effects of intramolecular charge form factors?
1999
Ion association and hydration in 3:2 electrolyte solutions by dielectric spectroscopy: Aluminum sulfate
2007
Roles of Water for Chemical Reactions in High-Temperature Water
2002 Standout
Second Coordination Shell Water Exchange Rate and Mechanism: Experiments and Modeling on Hexaaquachromium(III)
1996
Theoretical studies of 1:1 charge-transfer complexes between nitrogen-containing heterocycles and I2 molecules, and implications on the performance of dye-sensitized solar cell
2006
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
“Structure Breaking” Effect of Hydrated Cs+
2004
Solar models, neutrino experiments, and helioseismology
1988
Molecular dynamics simulation study of the negative hydration effect in aqueous electrolyte solutions
1981
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
1997
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
2015 Standout
The hydration structure of the lithium ion
2002
Helicenes: Synthesis and Applications
2011 Standout
Temperature Dependence of Nuclear Magnetic Resonance Chemical Shifts of 129Xe in the α-Cages of NaY Zeolite
1999
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Computer simulations of crystal structures and elastic properties of cellulose
1996
Hydration shell structure of the calcium ion
1986
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
2005
The extended Ewald method: A general treatment of long-range electrostatic interactions in microscopic simulations
1988 StandoutNobel
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Abundances of the elements: Meteoritic and solar
1989 Standout
Nitrogen NMR shieldings of thiourea systems as a function of solvent polarity and hydrogen bond effects
2000
Basic Zeolites: Characterization and Uses in Adsorption and Catalysis
1996
Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li + -Ni(OH) 2 -Pt Interfaces
2011 StandoutScience
Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces
2006 Standout
Continuous formation of supported cubic and hexagonal mesoporous films by sol–gel dip-coating
1997 StandoutNature
The nature of the hydrated excess proton in water
1999 StandoutNature
Proton transport in polarizable water
2001
Free-standing and oriented mesoporous silica films grown at the air–water interface
1996 Nature
On the Controllable Soft-Templating Approach to Mesoporous Silicates
2007 Standout
Structure of hydrated complexes formed by metal ions of Groups I—III of the Periodic Table in aqueous electrolyte solutions under ambient conditions
2003
An EXAFS study of solvation and ion pairing in aqueous strontium solutions to 300°C
1999
Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl4
2004
Monte Carlo simulations of proton pumps: On the working principles of the biological valve that controls proton pumping in cytochrome c oxidase
2006 StandoutNobel
Dynamics of the solvation process of Ca2+ in water
2001
Dynamics of the ultraviolet photochemistry of water adsorbed on Pd(111)
1991 StandoutNobel
Sorption of bulky aromatic molecules into zeolite NaX
1998
Triangular Halogen Trimers. A DFT Study of the Structure, Cooperativity, and Vibrational Properties
2005
A neutron scattering study of liquid D2O under pressure and at various temperatures
1995
Monte Carlo studies of the structure of dilute aqueous sclutions of Li+, Na+, K+, F−, and Cl−
1981
Charge-Transfer Complexes between Dihalogen Compounds and Electron Donors
1998
A rationalization of the Type IV loading dependence in the Kärger–Pfeifer classification of self-diffusivities
2011
Proton transfer in a single pore of a polymer electrolyte membrane
2001
Quantum Properties of the Excess Proton in Liquid Water
1999
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials
1994
From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis
1997 Standout
Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+and K+in Water: From Structure Making to Structure Breaking Effects
1998
Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment
2008
Molecular dynamics of an excess proton in water using a non-additive valence bond force field
1997
Osmotic Coefficients and Surface Tensions of Aqueous Electrolyte Solutions: Role of Dispersion Forces
2004
The Halogen Bond
2016 Standout
Nanochannels of Two Distinct Cross-Sections in a Porous Al-Based Coordination Polymer
2008 StandoutNobel
Free energies and structures of hydrated cations, based on effective pair potentials
1995
Chemical Strategies To Design Textured Materials: from Microporous and Mesoporous Oxides to Nanonetworks and Hierarchical Structures
2002 Standout
Molecular dynamics simulation of the proton transport in water
1997
Electric-field-dependent empirical potentials for molecules and crystals: A first application to flexible water molecule adsorbed in zeolites
2000
Nonlocal continuum solvation model with exponential susceptibility kernels
1998
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent
1992
The relationship between liquid, supercooled and glassy water
1998 StandoutNature
Femtosecond Real-Time Probing of Reactions. 24. Time, Velocity, and Orientation Mapping of the Dynamics of Dative Bonding in Bimolecular Electron Transfer Reactions
1999 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
An extended empirical valence bond model for describing proton transfer in H+(H2O) clusters and liquid water
1998
Computer simulation of a phospholipid monolayer-water system: The influence of long range forces on water structure and dynamics
1993
Computer simulation of the structure of the electrochemical double layer
1998
Impact of Molecular Clustering inside Nanopores on Desorption Processes
2013 StandoutNobel
The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics
1998
State of Understanding of Nafion
2004 Standout
Hydrogen bonding in supercritical water: a Monte Carlo simulation
1994
Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters
1996
Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance
2006
A second generation multistate empirical valence bond model for proton transport in aqueous systems
2002
Transport and spectroscopy of the hydrated proton: A molecular dynamics study
1999
Ionic Liquids at Electrified Interfaces
2014
Understanding the Effects of Concentration on the Solvation Structure of Ca2+ in Aqueous Solution. II: Insights into Longer Range Order from Neutron Diffraction Isotope Substitution
2004
An advanced continuum medium model for treating solvation effects: Nonlocal electrostatics with a cavity
1996
A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies
1998
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Proton-Coupled Electron Transfer
2012 Standout
Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials
2016 Standout
X-ray Diffraction and DOSY NMR Characterization of Self-Assembled Supramolecular Metallocyclic Species in Solution
2005
A smooth particle mesh Ewald method
1995 Standout
Works of P. Bopp being referenced
Enantioselective recognition at mesoporous chiral metal surfaces
2014
Molecular dynamics studies of the interface between a model membrane and an aqueous solution
1991
A Molecular Dynamics Study of Aqueous Solutions
1979
Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three-body interactions
2000
A Molecular Dynamics Study of Aqueous Solutions VI. Remarks on the Hydration Numbers of Alkali and Halide Ions
1977
Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds
1996
Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature
2006
Molecular dynamics studies of lanthanum chloride solutions
1990
Ab initio studies on the interactions of water with tetramethylurea and tetramethylthiourea
1996
An improved potential for non-rigid water molecules in the liquid phase
1983
Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study
2007
Combining extended x-ray absorption fine structure with numerical simulations for disordered systems
2005
Beta-Decay Asymmetry of the Neutron andg A g V
1986
Molecular dynamics and x-ray investigation of an aqueous calcium chloride solution
1985
Molecular dynamics study of an aqueous strontium chloride solution
1988
Frequency and wave-vector dependent dielectric function of water: Collective modes and relaxation spectra
1998
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
1991
Modelling the H3O+‐Ion: A Simulation Study of an Aqueous HCl Solution
1993
Molecular dynamics investigation of the inter- and intramolecular motions in liquid methanol and methanol-water mixtures
1991
Static Nonlocal Dielectric Function of Liquid Water
1996
Neutron and X-ray diffraction studies of aqueous rubidium bromide solutions
2006
A study of the vibrational motions of water in an aqueous CaCl2 solution
1986
A Molecular Dynamics Study of the Interface between a Membrane and Water
1990
The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials
1983
The effect of Ca2+ and Cl− on the intramolecular vibrational frequencies of water
1984
The Effect of Pressure on the Hydrogen Bond Structure of Liquid Water
1984
Molecular dynamics simulation of a n-hexadecyltrimethylammonium chloride monolayer
1992
Computer Simulation Studies of the Adsorption of Water on a Metal Surface
1991
Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2
1997
The vibrational spectrum of H2O on Si(100)
1983
Molecular dynamics simulation of zeolite NaY: a study of structure, dynamics, and thermalization of sorbates
1992