Citation Impact
Citing Papers
QM/MM Methods for Biomolecular Systems
2009 Standout
Theoretical Chemistry of Gold
2004 Standout
Chemically Derived Graphene Oxide: Towards Large‐Area Thin‐Film Electronics and Optoelectronics
2010 Standout
Van der Waals Density Functional for General Geometries
2004 Standout
Thermal properties of graphene and nanostructured carbon materials
2011 Standout
Hydrogen Storage in Microporous Metal–Organic Frameworks with Exposed Metal Sites
2008 Standout
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
2008
Noncoordinating Anions—Fact or Fiction? A Survey of Likely Candidates
2004 Standout
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
2007 Standout
Breakdown of the adiabatic Born–Oppenheimer approximation in graphene
2007 StandoutNobel
Agostic Interactions in d0Metal Alkyl Complexes
2004
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Frustrated Lewis Pair Chemistry: Development and Perspectives
2015 Standout
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
2006
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
2009 Standout
X-ray photoelectron diffraction from (3×3) and (√3×√3)R 30° (0001)Si 6H–SiC surfaces
1998 StandoutNobel
Mechanisms of Propagation and Termination Reactions in Classical Heterogeneous Ziegler−Natta Catalytic Systems: A Nonlocal Density Functional Study
1998
Ab initioNMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon
1997
Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations
1996
Computer Simulation of Liquids
2017 Standout
Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
2005 Standout
Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
2008 Standout
Mechanism and Activity of Ruthenium Olefin Metathesis Catalysts
2001 StandoutNobel
Stereospecific Olefin Polymerization with Chiral Metallocene Catalysts
1995 Standout
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Diamond-like amorphous carbon
2002 Standout
Zirconium−Alkyl Isomerizations in Zirconocene-Catalyzed Olefin Polymerization: A Density Functional Study
1997
Metallocene catalysts for olefin polymerization
1999
Oligomerisation of ethene by new palladium iminophosphine catalysts
1998 StandoutNobel
A Dynamical Density Functional Study on the Reaction of Ethylene with Cp2Zr(C2H5)+
1996
Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites on silica. part I. C—H activation by σ‐bond metathesis
2004
Microscopic Structure of Tetrahedral Amorphous Carbon
1996
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Physics of Iron at Earth's Core Conditions
2000 Science
Theoretical Studies on Reactions of Transition-Metal Complexes
2000
A Combined ab Initio MO−MM Study on Isotacticity Control in Propylene Polymerization with Silylene-Bridged Group 4 Metallocenes. C2 Symmetrical and Asymmetrical Catalysts
1996
Melting of small gold particles: Mechanism and size effects
1991
Synthesis of Titanium and Zirconium Complexes That Contain the Tridentate Diamido Ligand, [((t-Bu-d6)N-o-C6H4)2O]2- ([NON]2-) and the Living Polymerization of 1-Hexene by Activated [NON]ZrMe2
1997 StandoutNobel
Ab initiomolecular dynamics of metal surfaces
2004
Ab initiosimulations of tetrahedral amorphous carbon
1996
Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules
2008 StandoutNobel
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Olefin Metathesis and Beyond
2000 Standout
Late-Metal Catalysts for Ethylene Homo- and Copolymerization
2000 Standout
Density functional theory investigation of benzenethiol adsorption on Au(111)
2004
Ruthenium-Based Four-Coordinate Olefin Metathesis Catalysts
2000 StandoutNobel
Cationic Group 4 metallocene complexes and their role in polymerisation catalysis: the chemistry of well defined Ziegler catalysts
1996
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
2008
Doubly Bridgedansa-Zirconocenes Based on the Norbornadiene Skeleton: A Quantum Mechanical and Molecular Mechanics Study
1996
Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films
2013 StandoutScienceNobel
Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides
2014 Standout
Structure and stability of finite gold nanowires
1998
A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. Part 2: Chain Propagation
1998
Ab initiocalculation of electron affinities of diamond surfaces
1998
First principles molecular dynamics applied to homogeneous catalysis: on ethylene insertion mechanisms and metathesis
2000
Advances in Non-Metallocene Olefin Polymerization Catalysis
2002 Standout
Can Liquid Metal Surfaces Have Hexatic Order?
1997
Agostic interactions in transition metal compounds
2007 Standout
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Selectivity in Propene Polymerization with Metallocene Catalysts
2000 Standout
Recent Developments in the Chemistry of Cubic Polyhedral Oligosilsesquioxanes
2010 Standout
Structural and electronic properties of rhodium surfaces: an ab initio approach
1996
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
Synthesis of group 4 complexes that contain the tridentate diamido ligands [(ArNCH2CH2)2O]2− (Ar = C6H3-Me2-2,6 or C6H3Pri2-2,6)
1998 StandoutNobel
Combined Car−Parrinello QM/MM Dynamic Study on the Propagation and Termination Steps of Ethylene Polymerization Catalyzed by [Cp2ZrR(μ-Me)B(C6F5)3] (R = Me, Pr)
2006
Chemistry and Properties of Nanocrystals of Different Shapes
2005 Standout
Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces
1994
Experimental Evidence for γ-Agostic Assistance in β-Methyl Elimination, the Microscopic Reverse of α-Agostic Assistance in the Chain Propagation Step of Olefin Polymerization
2005
Density Functionals with Broad Applicability in Chemistry
2008 Standout
X-ray photoelectron and Auger electron diffraction study of diamond and graphite surfaces
1994
Effect of the Nature of Metallocene Complexes of Group IV Metals on Their Performance in Catalytic Ethylene and Propylene Polymerization
2000 Standout
New Insights into the Mechanism of Ruthenium-Catalyzed Olefin Metathesis Reactions
2001 StandoutNobel
The Development of L2X2RuCHR Olefin Metathesis Catalysts: An Organometallic Success Story
2000 StandoutNobel
Metallocene analogues containing bulky heteroallylic ligands and their use as new olefin polymerization catalysts
1998
Highly Active Iron and Cobalt Catalysts for the Polymerization of Ethylene
1998 Standout
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
1996 Standout
Surface-Deposited Acid/Base on Glass Microfibers in Formation of (3-Aminopropyl)triethoxysilane-[2-(3,4-epoxycyclohexyl)ethyl]heptaisobutyl- octasilsesquioxane Bioverlay
2006
Ruthenium-Catalyzed Olefin Metathesis: A Quantum Molecular Dynamics Study
1998
Interpretation of Raman spectra of disordered and amorphous carbon
2000 Standout
Dehydrogenation as a Substrate-Activating Strategy in Homogeneous Transition-Metal Catalysis
2009 Standout
Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces
1996
Towards extending the applicability of density functional theory to weakly bound systems
2001
Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(SiO)Re(CR)(CHR)(CH2R)], through DFT periodic calculations: silica is just a large siloxy ligand
2006
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
A Density Functional and Molecular Mechanics Study Of β-Hydrogen Transfer in Homogeneous Ziegler−Natta Catalysis
1996
Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics
1998
Stereospezifische Olefinpolymerisation mit chiralen Metallocenkatalysatoren
1995
Highly Electrophilic Olefin Polymerization Catalysts. Counteranion and Solvent Effects on Constrained Geometry Catalyst Ion Pair Structure and Reactivity
1998
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Cocatalysts for Metal-Catalyzed Olefin Polymerization: Activators, Activation Processes, and Structure−Activity Relationships
2000 Standout
An odyssey from stoichiometric carbotitanation of alkynes to zirconium-catalysed enantioselective carboalumination of alkenes
1996 StandoutNobel
Works of Simonetta Iarlori being referenced
Ab initio molecular dynamics study of metallocene-catalysed ethylene polymerisation: temperature effects
1996
Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation
2001
Dynamics of a Liquid-Metal Surface
1989
Dynamical and thermal properties of polyethylene by ab initio simulation
2000
Reconstruction of the diamond (111) surface
1992
Ab Initio Molecular Dynamics Study of Metallocene-Catalyzed Ethylene Polymerization
1994
Ab initiomolecular dynamics study of metallocene catalysed ethylene polymerization
1996
Microscopic structure of hydrogenated amorphous carbon
1994
Two-Membered Silicon Rings on the Dehydroxylated Surface of Silica
2000
Structure and correlations of a liquid metal surface: Gold
1989
Role of Layering Oscillations at Liquid Metal Surfaces in Bulk Recrystallization and Surface Melting
1996