Standout Papers
Citation Impact
Citing Papers
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( n –1)d Subvalence Correlation
2018
Switching between H- and J-type electronic coupling in single conjugated polymer aggregates
2017
Similarities and Differences in the Optical Response of Perylene‐Based Hetero‐Bichromophores and Their Monomeric Units
2013
Carbon dioxide capture from open air using covalent organic frameworks
2024 StandoutNatureNobel
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
2003 Standout
Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
2008
Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
2010
Photochemical properties of multi-azobenzene compounds
2012
Modulation of Attosecond Beating in Resonant Two-Photon Ionization
2014
Small-Molecule Inhibition of c-MYC:MAX Leucine Zipper Formation Is Revealed by Ion Mobility Mass Spectrometry
2012 StandoutNobel
On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes
2004
Treating dispersion effects in extended systems by hybrid MP2:DFT calculations—protonation of isobutene in zeolite ferrierite
2006
Azobenzene as Conformational Switch in Model Peptides
2006
Disentangling Spectral Phases of Interfering Autoionizing States from Attosecond Interferometric Measurements
2019 StandoutNobel
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
2007
Size matters: why nanomaterials are different
2006 Standout
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
2007
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
2018 StandoutNature
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Accurate Coulomb-fitting basis sets for H to Rn
2006 Standout
Singlet fission in pentacene through multi-exciton quantum states
2010
Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory
2006
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Improved third‐order Møller–Plesset perturbation theory
2003
The Importance of Inter‐ and Intramolecular van der Waals Interactions in Organic Reactions: the Dimerization of Anthracene Revisited
2005
Azobenzene photoswitches for biomolecules
2011 Standout
Sensitization of silicon by singlet exciton fission in tetracene
2019 StandoutNatureNobel
Separating water isotopologues using diffusion-regulatory porous materials
2022 StandoutNatureNobel
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 Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods
2005
Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states
2012
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
2009
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
2015
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
2006
Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
2011
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
2006
Reversible Photocontrol of DNA Binding by a Designed GCN4-bZIP Protein
2006
Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures
2015
Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates
2013
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
2003 Standout
A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory
2018
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
2007 Standout
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
2017
General orbital invariant MP2-F12 theory
2007
Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)
2019
A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
2019
The ORCA quantum chemistry program package
2020 Standout
Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals
2002
Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran
2009
Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals
2017
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
2017
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
2017
Photocontrolling Peptide α Helices
2005
The ONIOM Method and Its Applications
2015
Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules
2019 StandoutNobel
Dye-Sensitized Solar Cells
2010 Standout
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory
2020
Accurate ab Initio Binding Energies of Alkaline Earth Metal Clusters
2005
Automatic Generation of Auxiliary Basis Sets
2016
Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
2008
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
2003
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
2013
Optical and Structural Properties of Copper−Oxytocin Dications in the Gas Phase
2009
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
2009
Single-Molecule Junctions Based on Nitrile-Terminated Biphenyls: A Promising New Anchoring Group
2010 StandoutNobel
Recent Advances in Singlet Fission
2013
Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials
2015
Adsorption of Hydrocarbons in Metal–Organic Frameworks: A Force Field Benchmark on the Example of Benzene in Metal–Organic Framework 5
2012
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer
2018 Standout
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Excitonic Coupling in Linear and Trefoil Trimer Perylenediimide Molecules Probed by Single-Molecule Spectroscopy
2012
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex
2014
Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost
2008
A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues
2010
Vibronic coupling effect on circular dichroism spectrum: Carotenoid–retinal interaction in xanthorhodopsin
2017
An efficient local coupled cluster method for accurate thermochemistry of large systems
2011
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Explicitly correlated RMP2 for high-spin open-shell reference states
2008
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
2017
N,N-Addition of Frustrated Lewis Pairs to Nitric Oxide: An Easy Entry to a Unique Family of Aminoxyl Radicals
2012
Is energy transfer limiting multiphotochromism? answers from ab initio quantifications
2016
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
2007
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
2008
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
2010
Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations
2004
Inorganic nanoparticles in porous coordination polymers
2016 StandoutNobel
Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
2005
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
2017
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
2016
Contrasting Photophysical Properties of Star-Shaped vs Linear Perylene Diimide Complexes
2013
Semiempirical hybrid density functional with perturbative second-order correlation
2006 Standout
Local pair natural orbitals for excited states
2011
Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions
2012
Interpretation of the Ultrafast Photoinduced Processes in Pentacene Thin Films
2010
Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates
2014
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
2009
The Importance of Inter‐ and Intramolecular van der Waals Interactions in Organic Reactions: the Dimerization of Anthracene Revisited
2005
Photoinduced intramolecular charge-transfer state in thiophene-π-conjugated donor–acceptor molecules
2007
Explicitly correlated second-order perturbation theory using density fitting and local approximations
2006
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
2016
Delicate Softness in a Temperature-Responsive Porous Crystal for Accelerated Sieving of Propylene/Propane
2023 StandoutNobel
The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals
2017
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
Highly Active and Stable Single-Atom Cu Catalysts Supported by a Metal–Organic Framework
2019 StandoutNobel
Proof for the Concerted Inversion Mechanism in the trans→cis Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer Locking
2010
Electron Transport in Molecular Wire Junctions
2003 StandoutScience
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
2015
Dispersion-Corrected Mean-Field Electronic Structure Methods
2016
A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules
2014
Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications
2007
Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
2017
An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials
2018
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application
2019
An efficient linear-scaling CCSD(T) method based on local natural orbitals
2013
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
2013
A New Class of Rigid Multi(azobenzene) Switches Featuring Electronic Decoupling: Unravelling the Isomerization in Individual Photochromes
2019 StandoutNobel
Direct Observation of a Dark State in the Photocycle of a Light-Driven Molecular Motor
2016 StandoutNobel
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
2009
Research opportunities to advance solar energy utilization
2016 StandoutScience
Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems
2016
Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment
2008
Perylene Bisimide Dye Assemblies as Archetype Functional Supramolecular Materials
2015
Origins of Helix−Coil Switching in a Light-Sensitive Peptide
2004
Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)
2016
Accurate Theoretical Chemistry with Coupled Pair Models
2009
A simple and efficient CCSD(T)-F12 approximation
2007 Standout
Driving Unidirectional Molecular Rotary Motors with Visible Light by Intra- And Intermolecular Energy Transfer from Palladium Porphyrin
2012 StandoutNobel
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
2019
Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies
2004
Pair natural orbitals in explicitly correlated second‐order møller–plesset theory
2012
A comparative study of single reference correlation methods of the coupled-pair type
2007
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
2003
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
2005
Comparison of fully internally and strongly contracted multireference configuration interaction procedures
2016
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)
2017
Double-hybrid density functional theory for excited electronic states of molecules
2007
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
2016
Electrical Conductance of Conjugated Oligomers at the Single Molecule Level
2007 StandoutNobel
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
2008
Ultrafast Excited State Dynamics in 9,9′-Bifluorenylidene
2014 StandoutNobel
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Abc Amino Acids: Design, Synthesis, and Properties of New Photoelastic Amino Acids
2006
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Reversibility of conformational switching in light-sensitive peptides
2005
Electronic transport through single conjugated molecules
2002 StandoutNobel
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple
2014
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
2018
On the Mechanism of B(C6F5)3-Catalyzed Direct Hydrogenation of Imines: Inherent and Thermally Induced Frustration
2009
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
2002
Scheinbar einfache stereo‐elektronische Effekte in Alkan‐Isomeren und ihre Auswirkungen für die Kohn‐Sham‐Dichtefunktionaltheorie
2006
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Photopharmacology: Beyond Proof of Principle
2014 StandoutNobel
Unraveling the Photoswitching Mechanism in Donor–Acceptor Stenhouse Adducts
2016 StandoutNobel
Singlet Fission
2010 Standout
Simplified CCSD(T)-F12 methods: Theory and benchmarks
2009 Standout
Electronic Decoupling in C3-Symmetrical Light-Responsive Tris(Azobenzene) Scaffolds: Self-Assembly and Multiphotochromism
2018 StandoutNobel
Towards a pair natural orbital coupled cluster method for excited states
2016
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
A spectroscopy oriented configuration interaction procedure
2003
Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors
2014
A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host−Guest Systems
2005
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
2010
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
2003
Ultrafast singlet and triplet dynamics in microcrystalline pentacene films
2009
An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal
2004
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model
2012
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
2017
An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2
2016 StandoutNobel
Is solvated trans-azobenzene twisted or planar?
2005
Works of Andreas Köhn being referenced
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
2002 Standout
Can coupled-cluster theory treat conical intersections?
2007
Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation
2006
Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies
2008
Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12
2010
Explicitly correlated connected triple excitations in coupled-cluster theory
2009
Embedded Multireference Coupled Cluster Theory
2018
Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence
2008
State‐specific multireference coupled‐cluster theory
2012
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory
2012
Emergence of Coherence through Variation of Intermolecular Distances in a Series of Molecular Dimers
2013
Explicitly Correlated Electrons in Molecules
2011
Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
2011
Quantum Chemical Parametrization and Spectroscopic Characterization of the Frenkel Exciton Hamiltonian for a J-Aggregate Forming Perylene Bisimide Dye
2012
Internally contracted multireference coupled-cluster theory in a multistate framework
2016
Ab Initio Calculation of the Vibrational and Electronic Spectra of trans- and cis-Azobenzene
2003
Theoretical study on clusters of magnesium
2001
Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)
2010
A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems
2015
A sequential transformation approach to the internally contracted multireference coupled cluster method
2012
Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations
2010
Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model
2008
Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12∗)
2013
Combined Experimental and Theoretical Study of the Vibronic Spectra of Perylenecarboximides
2010
Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations
2006
Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System
2013
Meaning and magnitude of the reduced density matrix cumulants
2011
Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
2003
On the Nature of the Low-Lying Singlet States of 4-(Dimethyl-amino)benzonitrile
2004
Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation
2002
Excited states with internally contracted multireference coupled-cluster linear response theory
2014
First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis
2002
Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory
2012