Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
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2000
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One-dimensional imidazole aggregate in aluminium porous coordination polymers with high proton conductivity
2009 StandoutNobel
Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
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Density functional theory for transition metals and transition metal chemistry
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Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?
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Quantitative exploration of the molecular origin of the activation of GTPase
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2004 StandoutNobel
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In Situ Probing of Solid-Electrolyte Interfaces with Nonlinear Coherent Vibrational Spectroscopy
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Supramolecular Coordination: Self-Assembly of Finite Two- and Three-Dimensional Ensembles
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Rational design of electrolyte components by ab initio calculations
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Combined application of pair potentials and the MM2 force field for the modeling of ionophores
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Computer Simulation of Liquids
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1999 Standout
Metal–Organic Frameworks for Air Purification of Toxic Chemicals
2014
Photophysics of buckminsterfullerene and other carbon cluster ions
1988 StandoutNobel
Ab initio molecular dynamics study of proton mobility in liquid methanol
2002
The ONIOM Method and Its Applications
2015
Computer simulations of aqueous electrolyte solutions
1985
Vapor-deposited alcohol glasses reveal a wide range of kinetic stability
2016
An ab Initio and Raman Investigation of Magnesium(II) Hydration
1998
Calcium Ion Coordination: A Comparison with That of Beryllium, Magnesium, and Zinc
1996
Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory
1998
Practical Aspects of Computational Chemistry
2009
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions
1997
Covalent Chemistry beyond Molecules
2016 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Properties of urea–water solvation calculated from a new a b i n i t i o polarizable intermolecular potential
1991
Reticular Electronic Tuning of Porphyrin Active Sites in Covalent Organic Frameworks for Electrocatalytic Carbon Dioxide Reduction
2017 StandoutNobel
Density functional calculations of structural and electronic properties of a BN-doped carbon nanotube
2009
Covalent Organic Frameworks: Design, Synthesis, and Functions
2020 Standout
Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment
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Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study
2002
Principles of Designing Extra-Large Pore Openings and Cages in Zeolitic Imidazolate Frameworks
2017 StandoutNobel
Water Stability and Adsorption in Metal–Organic Frameworks
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Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
2017
Hybrid Quantum Mechanics/Molecular Mechanics Investigation of (salen)Mn for use in Metal−Organic Frameworks
2010
Second Coordination Shell Water Exchange Rate and Mechanism: Experiments and Modeling on Hexaaquachromium(III)
1996
Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery
2013
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
Potential Energy Surfaces Fitted by Artificial Neural Networks
2010
Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate
2013
Deep Eutectic Solvents: A Review of Fundamentals and Applications
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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
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization
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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases
2001
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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1996
Metal-Free Catalysts for Oxygen Reduction Reaction
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Molecular Aspects of Halide Ion Hydration: The Cluster Approach
2003
On-top adsorption of hydrogen at platinum electrodes: a quantum-chemical study
1999
Dynamics and Proton Conduction of Heterogeneously Confined Imidazole in Porous Coordination Polymers
2022 StandoutNobel
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Brønsted Acidity in Metal–Organic Frameworks
2015 StandoutNobel
Electrolyte Solvation and Ionic Association III. Acetonitrile-Lithium Salt Mixtures–Transport Properties
2013
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials
1994
Inherent Proton Conduction in a 2D Coordination Framework
2012 StandoutNobel
Predicting the binding energies of H-bonded complexes: A comparative DFT study
1999
Low-Energy Electron-Induced DNA Damage: Effect of Base Sequence in Oligonucleotide Trimers
2010
Electron Tunneling Pathways and Role of Adenine in Repair of Cyclobutane Pyrimidine Dimer by DNA Photolyase
2012 StandoutNobel
Postsynthesis Modification of a Porous Coordination Polymer by LiCl To Enhance H+ Transport
2013 StandoutNobel
On representing chemical environments
2013 Standout
Superacidity in Sulfated Metal–Organic Framework-808
2014 StandoutNobel
The Halogen Bond
2016 Standout
Free energies and structures of hydrated cations, based on effective pair potentials
1995
Accumulation of Glassy Poly(ethylene oxide) Anchored in a Covalent Organic Framework as a Solid-State Li+ Electrolyte
2018 StandoutNobel
Metal–Organic Frameworks for Separations
2011 Standout
Electric-field-dependent empirical potentials for molecules and crystals: A first application to flexible water molecule adsorbed in zeolites
2000
Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates
2007
Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6
2009
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent
1992
Research Development on Sodium-Ion Batteries
2014 Standout
Studies of the Interfacial Properties of an Electroplated Sn Thin Film Electrode/Electrolyte Using in Situ MFTIRS and EQCM
2007
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations
1999
Quantum Mechanical Continuum Solvation Models
2005 Standout
Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000
2017
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Impact of jamming criticality on low-temperature anomalies in structural glasses
2019 StandoutNobel
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
2011
Perovskites in catalysis and electrocatalysis
2017 StandoutScience
The Acidity of Zeolites: Concepts, Measurements and Relation to Catalysis: A Review on Experimental and Theoretical Methods for the Study of Zeolite Acidity
2013
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis
2017
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
X-ray Diffraction and DOSY NMR Characterization of Self-Assembled Supramolecular Metallocyclic Species in Solution
2005
Theoretical Characterization of Oxoanion, XOmn-, Solvation
2003
Homochiral Metal–Organic Frameworks for Asymmetric Heterogeneous Catalysis
2011 Standout
Works of Michael Probst being referenced
Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network
2013
Oxidative Dehydrogenation of Propane over a VO2‐Exchanged MCM‐22 Zeolite: A DFT Study
2010
Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis
2009
The influence of Li+, Na+, Mg2+, Ca2+, and Zn2+ ions on the hydrogen bonds of the Watson–Crick base pairs
1990
Formaldehyde Encapsulated in Lithium‐Decorated Metal‐Organic Frameworks: A Density Functional Theory Study
2011
Structure and electronic properties of “DNA–gold–nanotube” systems: A quantum chemical analysis
2007
Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study
2009
Ethylene Epoxidation with Nitrous Oxide over Fe–BTC Metal–Organic Frameworks: A DFT Study
2016
Car−Parrinello Molecular Dynamics Simulation of Fe3+(aq)
2005
On the hydration of the beryllium ion
1989
Medium and Interfacial Effects in the Multistep Reduction of Binuclear Complexes with Robson-Type Ligand
2008
Ab initio pair potentials for the interactions between aliphatic amino acids
1987
Quantum chemical study of the adsorption of an H2O molecule on an uncharged mercury surface
1994
Representation of Intermolecular Potential Functions by Neural Networks
1998
X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO
2004
Computational study of the carbonyl-ene reaction of encapsulated formaldehyde in Na-FAU zeolite
2005
Molecular dynamics studies of lanthanum chloride solutions
1990
The interaction of a gold atom with carbon nanohorn and carbon nanotube tips and their complexes with a CO molecule: A first principle calculation
2008
Effect of the Zeolite Nanocavity on the Reaction Mechanism of n-Hexane Cracking: A Density Functional Theory Study
2010
Structures and Mechanisms of the Carbonyl-ene Reaction between MOF-11 Encapsulated Formaldehyde and Propylene: An ONIOM Study
2008
Methane Activation in Gold Cation-Exchanged Zeolites: A DFT Study
2012
Molecular dynamics and x-ray investigation of an aqueous calcium chloride solution
1985
Quantum chemical study of the interaction of nitrate anion with water
1998
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
1991
Electron Attachment to the Gas-Phase DNA Bases Cytosine and Thymine
2004
The OH stretching frequency in liquid water simulations: the classical error
1992
Bond selective dissociative electron attachment to thymine
2005
Molecular Dynamics and X-Ray Diffraction Study of Aqueous Beryllium(II) Chloride Solutions
1986
A study of the additivity of interactions in cation-water systems
1987
Quantum chemical and molecular dynamics study on the hydration of cyanide and thiocyanate anions
2000
Correlation between intramolecular bond distances and stretching vibrations for polar molecules: An ab initio study
1997
The effect of Ca2+ and Cl− on the intramolecular vibrational frequencies of water
1984
Pyridine adsorbed on H‐Faujasite zeolite: Electrostatic effect of the infinite crystal lattice calculated from a point charge representation
2005
Quantum chemical models for electrified interfaces
1994
Intermolecular potential function for methanol dimer interactions from ab initio calculations
1992
A quantum chemical study of the binding energies in the hydrates of Zn2+, Cd2+ and Hg2+
1992
On the additivity of intermolecular potential functions in ion/neutral-molecule interactions
1986
Ethylene Carbonate−Li+: A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases
2004
Theoretical Study of Structures, Energies, and Vibrational Spectra of the Imidazole−Imidazolium System
2003