Citation Impact
Citing Papers
Excited electronic states of Au3
1991
Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
2002 Standout
Synthesis and properties of gold alkene complexes. Crystal structure of [Au(bipyoXyl)(η2-CH2CHPh)](PF6) and DFT calculations on the model cation [Au(bipy)(η2-CH2CH2)]+
2006
Anatase TiO2 single crystals with a large percentage of reactive facets
2008 StandoutNature
Energy density analysis of cluster size dependence of surface–molecule interactions (II): Formate adsorption onto a Cu(111) surface
2006
Control of Interpenetration for Tuning Structural Flexibility Influences Sorption Properties
2010 StandoutNobel
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
2005 Standout
Influence of the N‐Bridging Ligand on Magnetic Relaxation in an Organometallic Dysprosium Single‐Molecule Magnet
2010
Development and testing of a general amber force field
2004 Standout
Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation
2009
Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
2008 Standout
Ground and excited state properties of photoactive platinum(iv) diazido complexes: Theoretical considerations
2011
Real-time observation of valence electron motion
2010 StandoutNatureNobel
Hydrogen storage in metal–organic frameworks
2009 Standout
2001 StandoutNobel
Specific Ion Effects at the Air/Water Interface
2005 Standout
Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy
2012 Standout
Mechanism of a molecular electronic photoswitch
2005
Self-Assembly of Rectangles and Prisms via a Molecular “Clip”
2005
Molecular structures of (trifluoromethyl)iodine dihalides CF3IX2 (X=F, Cl): ab initio and DFT calculations
2002
On the consistent definition of spin–orbit effects calculated by relativistic effective core potentials with one-electron spin–orbit operators: Comparison of spin–orbit effects for Tl, TlH, TlH3, PbH2, and PbH4
1999
Supramolecular Coordination: Self-Assembly of Finite Two- and Three-Dimensional Ensembles
2011 Standout
Chemistry of Polyvalent Iodine
2008 Standout
Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
2000
Evolution from Threshold of a Hollow Atom's X-Ray Emission Spectrum: The CuK h α 1 , 2
2000 StandoutNobel
A theoretical measurement of the quantum transport through an optical molecular switch
2005
A Tripodal Molecule on a Gold Surface: Orientation-Dependent Coupling and Electronic Properties of the Molecular Legs
2013 StandoutNobel
On the Mechanism of Hydrogen Storage in a Metal−Organic Framework Material
2007
Thermal Decomposition of the Non-Interstitial Hydrides for the Storage and Production of Hydrogen
2004 Standout
Ultraviolet photoelectron spectra of coinage metal clusters
1992 StandoutNobel
Electrochemical and Photochemical Cyclization and Cycloreversion of Diarylethenes and Diarylethene-Capped Sexithiophene Wires
2011 StandoutNobel
Attosecond physics
2009 StandoutNobel
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
1993 Standout
Gold-Catalyzed Cycloisomerizations of Enynes: A Mechanistic Perspective
2008 Standout
Charge-Polarized Coordination Space for H2 Adsorption
2009 StandoutNobel
Band structures of II-VI semiconductors using Gaussian basis functions with separableab initiopseudopotentials: Application to prediction of band offsets
1996
Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M=Ag, Au) and MH (M=Ru, Os)
1991
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Microscopic solvation of anions in water clusters
1993
Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent?
1991
Synthesized Light Transients
2011 StandoutScienceNobel
The ionization potentials of Ag and Au and binding energies of Ag , Au , Ag+ and Au+ (n = 1–4)
1989
Synthesis and Molecular and Extended Structures for a Diaminonaphthalene-Derived Bis(amido)stannylene
2005
Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
2014 StandoutNobel
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
2013
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
A Theoretical Study of the Primary Oxo Transfer Reaction of a Dioxo Molybdenum(VI) Compound with Imine Thiolate Chelating Ligands: A Molybdenum Oxotransferase Analogue
2001
Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach
1992 StandoutNobel
ECP-CI study of electronic structure and geometry of small neutral and charged Ag n clusters; Predictions and interpretation of measured properties
1993
Energy-adjusted pseudopotentials for the rare earth elements
1989
Band parameters for III–V compound semiconductors and their alloys
2001 Standout
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Review/Synthèse Synchrotron radiation in atomic physics
1998
Speed Limit for Triplet-Exciton Transfer in Solid-State PbS Nanocrystal-Sensitized Photon Upconversion
2017 StandoutNobel
[ Pb ( H 2 O ) ] 2 + and [Pb(OH)]+: Four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis
2006
Theoretical investigation of spectroscopic properties of As2
1987
Spectroscopic properties and potential energy curves of I2 and I2+
1989
Ab initiopseudopotentials for Hg through Rn
1991
Chemiluminescence in the Agglomeration of Metal Clusters
1996 StandoutScienceNobel
Electronic properties of individual diarylethene molecules studied using scanning tunneling spectroscopy
2012 StandoutNobel
Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn)
1993 StandoutNobel
Light emission during the agglomeration of silver clusters in noble gas matrices
1998 StandoutNobel
Exact decoupling of the relativistic Fock operator
2012
The Mononuclear Molybdenum Enzymes
2014 Standout
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
2004
The ground and excited states of C60M and C60M+ (M=O, F, K, Ca, Mn, Cs, Ba, La, Eu, U)
1991
Effective core potential-configuration interaction study of electronic structure and geometry of small neutral and cationic Agn clusters: Predictions and interpretation of measured properties
1993
σ Aromaticity of the Bimetallic Au5Zn+ Cluster
2003
Predicted ligand dependence of the Au(I)…Au(I) attraction in (XAuPH3)2
1994
Lanthanide Single-Molecule Magnets
2013 Standout
Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
2014 Standout
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Strong Closed-Shell Interactions in Inorganic Chemistry
1997 Standout
Spin-orbit effect on strong-field ionization of krypton
2006
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Modelling pKa of Carboxylic Acids and Chlorinated Phenols
1996
N-Heterocyclic Carbene Analogues with Low-Valent Group 13 and Group 14 Elements: Syntheses, Structures, and Reactivities of a New Generation of Multitalented Ligands
2010 Standout
Comparative ab initio study of the structures, energetics and spectra of X−⋅(H2O)n=1–4 [X=F, Cl, Br, I] clusters
2000
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Metal–Organic Frameworks and Self-Assembled Supramolecular Coordination Complexes: Comparing and Contrasting the Design, Synthesis, and Functionality of Metal–Organic Materials
2012 Standout
From molecules to solids with the DMol3 approach
2000 Standout
Femtosecond real-time probing of reactions. XXI. Direct observation of transition-state dynamics and structure in charge-transfer reactions
1996 StandoutNobel
Reversibility and transport properties of dithienylethene photoswitches
2009
Spectroscopic constants and potential energy curves of 21 electronic states of RuH
1990
Electronic structure of small GaAs clusters
1991 StandoutNobel
Relativistic calculations of excited states of molecular iodine
1994
Gold(I)-Catalyzed Activation of Alkynes for the Construction of Molecular Complexity
2015 Standout
Energy-structure relationships for microscopic solvation of anions in water clusters
1994
Works of L.A. LaJohn being referenced
A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn
1990
A b i n i t i o relativistic effective potentials with spin–orbit operators. III. Rb through Xe
1987
Minimax variational solution of the Dirac equation in molecular geometries
1992
Nondipole asymmetries of Kr1 s
2003
The need to include multipole effects beyond the dipole approximation in the description of photoionization both at nonrelativistic and relativistic energies
1995