Citation Impact
Citing Papers
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
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Metal–organic framework-based materials: superior adsorbents for the capture of toxic and radioactive metal ions
2018 Standout
QM/MM Methods for Biomolecular Systems
2009 Standout
Theoretical Chemistry of Gold
2004 Standout
Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study
2016
Hartree–Fock exchange fitting basis sets for H to Rn †
2007
Variational formulation of perturbative explicitly-correlated coupled-cluster methods
2008
Computational Design of Enone-Binding Proteins with Catalytic Activity for the Morita–Baylis–Hillman Reaction
2013 StandoutNobel
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
2007
Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes
2013
Density functional theory for transition metals and transition metal chemistry
2009
Arsenic, selenium, boron, lead, cadmium, copper, and zinc in naturally contaminated rocks: A review of their sources, modes of enrichment, mechanisms of release, and mitigation strategies
2018
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
2014
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
2015 Standout
An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
2007
A review of recent strategies for acid mine drainage prevention and mine tailings recycling
2018 Standout
Precise Access to the Molecular-Frame Complex Recombination Dipole through High-Harmonic Spectroscopy
2017 StandoutNobel
The densely fluorinated nanospace of a porous coordination polymer composed of perfluorobutyl-functionalized ligands
2014 StandoutNobel
Implementation of the CCSD(T)-F12 method using cusp conditions
2008
Equations of explicitly-correlated coupled-cluster methods
2008
An improved chain of spheres for exchange algorithm
2021
TT-cross approximation for multidimensional arrays
2009 Standout
The subcellular distribution of 32P-labelled phospholipids, 32P-labelled ribonucleic acid and 125I-labelled iodoprotein in pig thyroid slices. Effect in vitro of thyrotrophic hormone and dibutyryl-3′,5′-(cyclic)-adenosine monophosphate
1969
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
2006
Fluorine–Fluorine Interactions in the Solid State: An Experimental and Theoretical Study
2011
Determining the Numerical Stability of Quantum Chemistry Algorithms
2011
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
2009
Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
2010
General orbital invariant MP2-F12 theory
2007
Local correlation methods with a natural localized molecular orbital basis
2007
Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation
2011 Standout
The ORCA quantum chemistry program package
2020 Standout
An overlap fitted chain of spheres exchange method
2011
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies
2006
2D metal carbides and nitrides (MXenes) for energy storage
2017 Standout
Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
2013 Standout
The ORCA program system
2011 Standout
Van der Waals density functionals applied to solids
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Software update: the ORCA program system, version 4.0
2017 Standout
Inositol phospholipids and cell surface receptor function
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Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
2008
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
2009
Mechanism of the Morita−Baylis−Hillman Reaction: A Computational Investigation
2007
Explicitly correlated coupled cluster F12 theory with single and double excitations
2008
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
2012
A diagonal orbital-invariant explicitly-correlated coupled-cluster method
2008
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
2012 Standout
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
2006
Challenges for Density Functional Theory
2011 Standout
Homologation of the Fischer Indolization: A Quinoline Synthesis via Homo‐Diaza‐Cope Rearrangement
2020 StandoutNobel
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
2008
Calculation of properties of crystalline lithium hydride using correlated wave function theory
2009
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
Molpro: a general‐purpose quantum chemistry program package
2011 Standout
Correlation regions within a localized molecular orbital approach
2008
An efficient and near linear scaling pair natural orbital based local coupled cluster method
2013
Explicitly correlated RMP2 for high-spin open-shell reference states
2008
Analytical approaches to the speciation of lanthanides at solid-water interfaces
2014
Computation of the Hartree-Fock Exchange by the Tensor-Structured Methods
2010
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
2016
Full-dimensional, ab initio potential energy and dipole moment surfaces for water
2009
Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation
2018
Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory
2008
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
2007
Recent advances and applications of machine learning in solid-state materials science
2019 Standout
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory
2016
Tensor product approximation with optimal rank in quantum chemistry
2007
Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
2008
Explicitly correlated second-order perturbation theory using density fitting and local approximations
2006
New correlation factors for explicitly correlated electronic wave functions
2005
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Massively Multicore Parallelization of Kohn−Sham Theory
2008
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
2009
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde:Ab initioand free energy quantum mechanical/molecular mechanical calculations
2010
Accurate DFT-D3 Calculations in a Small Basis Set
2017
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2017 Standout
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Quantitative Measures of Aromaticity for Mono-, Bi-, and Tricyclic Penta- and Hexaatomic Heteroaromatic Ring Systems and Their Interrelationships
2001
Understanding the Reactivity and Selectivity of Fluxional Chiral DMAP‐Catalyzed Kinetic Resolutions of Axially Chiral Biaryls
2019
A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2
2006
A literature survey of low‐rank tensor approximation techniques
2013 Standout
An efficient linear-scaling CCSD(T) method based on local natural orbitals
2013
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
2007
Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
2010
Multicore Parallelization of Kohn−Sham Theory
2009
Aromaticity as a Cornerstone of Heterocyclic Chemistry
2004 Standout
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Ungewöhnlich starke s2-s2-Wechselwirkungen
2000
Coupled-cluster theory in quantum chemistry
2007 Standout
Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)
2016
Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional study
2015
Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals
2005
A review on the adsorption of heavy metals by clay minerals, with special focus on the past decade
2016 Standout
A simple and efficient CCSD(T)-F12 approximation
2007 Standout
Systematic optimization of long-range corrected hybrid density functionals
2008 Standout
The Halogen Bond
2016 Standout
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Non-adiabatic couplings by time-dependent density functional theory
2002
Advances in the Baylis–Hillman reaction-assisted synthesis of cyclic frameworks
2008 Standout
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
2005
Bridging the gap between quantum Monte Carlo and F12-methods
2011
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
2007
Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations
2008
Explicitly correlated multireference configuration interaction: MRCI-F12
2011
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
2008
Comparison of two efficient approximate Hartee–Fock approaches
2009
What is the most efficient way to reach the canonical MP2 basis set limit?
2013
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
2011
The MRCC program system: Accurate quantum chemistry from water to proteins
2020
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Software update: The ORCA program system—Version 5.0
2022 Standout
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
2008 Standout
Permutationally invariant potential energy surfaces in high dimensionality
2009 Standout
Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators’ partitionings
2007
Hartree-Fock exchange computed using the atomic resolution of the identity approximation
2008
A New Scheme for the Tensor Representation
2009 Standout
Efficient multi-scale computation of products of orbitals in electronic structure calculations
2010
Simplified CCSD(T)-F12 methods: Theory and benchmarks
2009 Standout
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals
2010
Works of Robert Polly being referenced
Characterization and quantification of Sm(III)/ and Cm(III)/clay mineral outer-sphere species by TRLFS in D2O and EXAFS studies
2010
Analysis of the errors in explicitly correlated electronic structure theory
2005
Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory
2006
Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects
1998
Global and local optimization of auxiliary basis sets for RI-MP2 calculations
2004
Fast Hartree–Fock theory using local density fitting approximations
2004
A thermodynamic adsorption/entrapment model for selenium(IV) coprecipitation with calcite
2014
Calculations of the Absorption Spectrum of Chromone
1999
Some Effects of Actinomycin D on Iodine Metabolism in the Rat Thyroido
1966
Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (110) surface
2013
Mineral–Water Interface Reactions of Actinides
2013
Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (0001) surface
2010