Citation Impact
Citing Papers
Molecular Double‐Bond Covalent Radii for Elements Li–E112
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Investigating the CO2 uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations
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QM/MM Methods for Biomolecular Systems
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Catalytic Carbophilic Activation: Catalysis by Platinum and Gold π Acids
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Theoretical Chemistry of Gold
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Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase
2009
The calculations of excited-state properties with Time-Dependent Density Functional Theory
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Barren plateaus in quantum neural network training landscapes
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Recent advances in computational actinoid chemistry
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Hydrogen Storage in Microporous Metal–Organic Frameworks with Exposed Metal Sites
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Progress and Challenges in the Calculation of Electronic Excited States
2011
Relativistic effects in homogeneous gold catalysis
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Quantum Simulation of Electronic Structure with Linear Depth and Connectivity
2018
Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
2017 StandoutNature
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study
2006
Orthogonal photoswitching in a multifunctional molecular system
2016 StandoutNobel
Masked Rhodamine Dyes of Five Principal Colors Revealed by Photolysis of a 2‐Diazo‐1‐Indanone Caging Group: Synthesis, Photophysics, and Light Microscopy Applications
2014 StandoutNobel
Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy
2012 Standout
Purely Organic Thermally Activated Delayed Fluorescence Materials for Organic Light‐Emitting Diodes
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UiO-66 metal organic frameworks with high contents of flexible adipic acid co-linkers
2022 StandoutNobel
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
2006
Room-Temperature Phosphorescence and Low-Energy Induced Direct Triplet Excitation of Alq3 Engineered Crystals
2020 StandoutNobel
The ORCA quantum chemistry program package
2020 Standout
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
2005
Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
2013 Standout
The ORCA program system
2011 Standout
Software update: the ORCA program system, version 4.0
2017 Standout
Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register
2015
Theoretical Studies in Palladium and Platinum Molecular Chemistry
2000
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
All‐electron basis sets for heavy elements
2014
Deciphering Chemical Bonding in Golden Cages
2008
Wavelength-selective cleavage of photoprotecting groups: strategies and applications in dynamic systems
2015 StandoutNobel
The sounds of science - A symphony for many instruments and voices
2020 StandoutNobel
Ligand Effects in Homogeneous Au Catalysis
2008 Standout
Relativistic and correlation effects in CuH, AgH, and AuH: Comparison of various relativistic methods
1995
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
2008
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
2012
Theoretical chemistry of gold. II
2005
Spin-orbit and correlation effects in platinum hydride (PtH)
1998
Exploiting Locality in Quantum Computation for Quantum Chemistry
2014
Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes: Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-
2005
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
2006
MOLCAS: a program package for computational chemistry
2003 Standout
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2017 Standout
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
2013
Efficient generation of matrix elements for one-electron spin–orbit operators
2004
Generating functionals based formulation of the method of moments of coupled cluster equations
2009
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
2020
Alternative Synthetic Methods through New Developments in Catalysis by Gold
2008 Standout
Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy
2015
Direct Observation of a Dark State in the Photocycle of a Light-Driven Molecular Motor
2016 StandoutNobel
Vibrational states of a H monolayer on the Pt(111) surface
2003 StandoutNobel
Tailored photocleavable peptides: fragmentation and neutralization pathways in high vacuum
2018 StandoutNobel
Superoxide Ion: Generation and Chemical Implications
2016 Standout
Tailoring the volatility and stability of oligopeptides
2017 StandoutNobel
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH
1996
Exact decoupling of the relativistic Fock operator
2012
The Mononuclear Molybdenum Enzymes
2014 Standout
Effect of relativity and electron correlation in static dipole polarizabilities of ytterbium and nobelium
2009
Ab initio Calculation of Impurity–Vacancy Complexes in Diamond at High Pressure
2019 StandoutNobel
Perspectives for quantum interference with biomolecules and biomolecular clusters
2016
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)
2006
Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
2009
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
UV-induced fluorescence recovery and solubility modulation of photocaged conjugated oligomers
2011
Generation and Detection of Reactive Oxygen Species in Photocatalysis
2017 Standout
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
2016
Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene
2009
Photopharmacology: Beyond Proof of Principle
2014 StandoutNobel
Software update: The ORCA program system—Version 5.0
2022 Standout
Spin–orbit coupling and intersystem crossing in molecules
2011
Stimulated Raman adiabatic passage in physics, chemistry, and beyond
2017
Bacterial patterning controlled by light exposure
2014 StandoutNobel
A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity
2010
Photocaging of Carboxylic Acids: A Modular Approach
2014 StandoutNobel
Works of Timo Fleig being referenced
Theoretical Investigation of the Excited States of 2‐Nitrobenzyl and 4,5‐Methylendioxy‐2‐nitrobenzyl Caging Groups†
2009
Electronic and Vibrational Spectroscopy of 1‐Methylthymine and its Water Clusters: The Dark State Survives Hydration
2008
Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+
2008
Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level
2007
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
2007
Electric dipole polarizabilities of the halogen atoms in2 P 1 / 2 2 P 3 / 2
2002
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
2006
Invited review: Relativistic wave-function based electron correlation methods
2011
Relativistic all-electron ab initio calculations on the platinum hydride molecule
1994
The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies
2010
Reply to “Comment on ‘Instability of the Al42− ‘All-Metal Aromatic’ Ion and Its Implications’”
2008
Instability of the Al42- “All-Metal Aromatic” Ion and Its Implications
2008
Relativistic ab-initio calculations on PdH and PdD: The rovibronic spectra and rotational splittings
1998
Spinor optimization for a relativistic spin-dependent CASSCF program
1997
Electron electric dipole moment and hyperfine interaction constants for ThO
2014
A direct relativistic four-component multiconfiguration self-consistent-field method for molecules
2008
The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
2001
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations
2005
Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations
2005
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
2003
Relativistic quantum chemistry on quantum computers
2012
Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited
2004
Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods
2011
Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine
2009