Citation Impact
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Synthesis and Photophysical Properties of Iridium(III) Bisterpyridine and Its Homologues: a Family of Complexes with a Long-Lived Excited State
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Revival of the magnetoelectric effect
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Optimizing the density-matrix renormalization group method using quantum information entropy
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Evaluation of dispersion—repulsion contributions to the solvation energy. Calibration of the uniform approximation with the aid of RISM calculations
1993
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Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study
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Femtosecond Dynamics of Excited-State Evolution in [Ru(bpy) 3 ] 2+
1997 Science
Determining and extending the domain of exchange and correlation functionals
1995
Computing molecular electrostatic potentials with the PRISM algorithm
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Molecular Quadrupole Moments for the Series of Fluoro- and Chlorobenzenes
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Polarization correction to the electrostatic potential at the CNDO and theab initio level. Influence of the basis set expansion
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Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: influence of the pH
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Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
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Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
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Femtosecond Absorption Spectroscopy of Transition Metal Charge-Transfer Complexes
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1999
Charge-transfer excited state properties of chiral transition metal coordination compounds studied by chiroptical spectroscopy
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‘Carbene Radicals’ in CoII(por)-Catalyzed Olefin Cyclopropanation
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Quantum Mechanical Continuum Solvation Models
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2002 StandoutNobel
Quantum chemistry using the density matrix renormalization group II
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Understanding the M (NHC) (NHC = N-heterocyclic carbene) bond
2008
Echo-detected ESR spectroscopy with magnetic field vector jumps: A novel approach for improving the spectral resolution in disordered systems
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2002 StandoutNobel
Photophysics, photochemistry and solar energy conversion with tris(bipyridyl)ruthenium(II) and its analogues
1982 Standout
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2013 StandoutNobel
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2000
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2007 Standout
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2002
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
1991 StandoutNature
Structure-Dependent Photophysical Properties of Singlet and Triplet Metal-to-Ligand Charge Transfer States in Copper(I) Bis(diimine) Compounds
2003
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
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First principles study of two-dimensional early transition metal carbides
2012
Circular dichroism of helical structures using semiempirical methods
2007
The Metal−Ligand Bifunctional Catalysis: A Theoretical Study on the Ruthenium(II)-Catalyzed Hydrogen Transfer between Alcohols and Carbonyl Compounds
2000 StandoutNobel
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers
2005 Standout
Ab initio prediction of a multiferroic with large polarization and magnetization
2004
Binuclear 1,2,4,5-Tetraimino-3,6-diketocyclohexane Bis[bis(Bipyridine)ruthenium(II)] Redox Series
1999
Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries
2018 StandoutNobel
Silyl‐Substituted Tetrathia[7]helicenes: Synthesis, X‐ray Characterization and Reactivity
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Mixed electric-magnetic second-order nonlinear optical response of helicenes
2005
The Half-sandwich Hydride and 16-Electron Complexes of Rhodium and Iridium Containing (1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethylenediamine: Relevant to the Asymmetric Transfer Hydrogenation
1998
Photoprocesses of Copper Complexes That Bind to DNA
1998
Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water
2003
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
2000 Standout
Works of Claude Daul being referenced
The magnetization density of hexacyanoferrate(III) ion measured by polarized neutron diffraction in Cs2KFe(CN)6
1988
The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques
1988
A Novel Density Functional Study of the Ground State Properties of a Localized Trinuclear Copper(II,II,III) Mixed-Valence System
2002
Density Functional Description of the Ferromagnetic Exchange Interactions between Semiquinonato Radicals Mediated by Diamagnetic Metal Ions
1998
Density functional theory study of the multimode Jahn‐Teller problem in the fullerene anion
2012
Geometry Optimization and Excited States of Tris(2,2'-bipyridine)ruthenium(ll) Using Density Functional Theory
1998
Transient processes in photogalvanic cells
1980
Effect of Ca2+ codoping on the Eu2+ luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach
2015
Theoretical Study of the Intercalation of Li into TiO2 Structures
1998
Experimental study of the second-order non-linear optical properties of tetrathia-[7]-helicene
2003
Study of the molecular electrostatic potentials of zeolites: the acidity in offretite
1988
Geometry of Coordinatively Unsaturated Two-Legged Piano Stool Complexes with 16 Valence Electrons: A Theoretical Study
1997
Simulation of EPR-spectra of randomly oriented samples
1981
Ground and Excited State Properties and Vibronic Coupling Analysis of the Creutz−Taube Ion, [(NH3)5Ru-pyrazine-Ru(NH3)5]5+, Using DFT
1999
Electronic Structure, Chemical Bonding, and Vibronic Coupling in MnIV/MnIIIMixed Valent LixMn2O4Spinels and Their Effect on the Dynamics of Intercalated Li: A Cluster Study Using DFT
2000
π* Level Tuning in a Series of Diimine Ligands Based on Density Functional Theory: Application to Photonic Devices
2001
Density functional theory applied to the excited states of coordination compounds
1994
Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes
1997
Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism
2001
FP-LAPW investigation of electronic structure of TaN and TaC compounds
2005
Core electron excitations in U4+: modelling of the nd105f2→ nd95f3transitions with n = 3, 4 and 5 by ligand field tools and density functional theory
2016
A density functional investigation of the ground- and excited-state properties of ruthenocene
1993
The electronic structure of Cu(ethanediimine)+2
1981
Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites
2006
On the assignment of the MLCT transition in the Ru(bpy)2+3 complex ion
1981
Komplexe von Kupfer(I) mit Glyoxal‐bis‐N‐t.‐butylimin
1975
Numerical grids for density functional calculations of molecular properties
1994
A model for the interpretation of the absorption and circular dichroism spectra of tris(di-imine) complexes of iron(II) and ruthenium(II)
1988
Investigation of NLO properties of substituted (M)‐tetrathia‐[7]‐helicenes by semiempirical and DFT methods
2002
Charge Distribution in Bis-Dioxolene Radical Metal Complexes. Synthesis and DFT Characterization of Dinuclear Co(III) and Cr(III) Complexes with a Mixed-Valent,S=1/2Semiquinone-Catecholate Ligand
2001
A Nonempirical Approach to Ground-State Jahn−Teller Distortion: Case Study of VCl4
1997
Structure and Magnetic Properties of Oxoverdazyl Radicals and Biradicals by an Integrated Computational Approach
1999
First Principles Search for Multiferroism in BiCrO3
2002
Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers
2007
Full-CI quantum chemistry using the density matrix renormalization group
2000
A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins
2006
A Density Functional Approach to the Jahn−Teller Effect of [Cu(en)3]2+ as a Model for a Macrobicyclic Cage Complex of Copper(II)
1999
A Density Functional Study of the MLCT States of [Ru(bpy)3]2+ in D3 Symmetry
1994
The electronic structure and low-lying excited states of the ruthenium(II)tris(diimine) complex
1981