Citation Impact
Citing Papers
PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear d‐ and f‐block complexes
2013 Standout
Barren plateaus in quantum neural network training landscapes
2018 Standout
MOLCAS 7: The Next Generation
2009
Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
2017 StandoutNature
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
2021 Standout
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
Perspective: Fifty years of density-functional theory in chemical physics
2014
Assessment of the pre-combustion carbon capture contribution into sustainable development goals SDGs using novel indicators
2021
The ORCA quantum chemistry program package
2020 Standout
Computer Simulation of Liquids
2017 Standout
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
2017
Coupled-cluster techniques for computational chemistry: The CFOUR program package
2020
Software update: the ORCA program system, version 4.0
2017 Standout
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
2017
Coupled‐cluster theory and its equation‐of‐motion extensions
2011
What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach
2015
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
2017
NWChem: Past, present, and future
2022
Extensive regularization of the coupled cluster methods based on the generating functional formalism: Application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH− in water
2009
Signature properties of water: Their molecular electronic origins
2015
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
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
TD-DFT benchmarks: A review
2013
Renewable energy and climate change
2022 Standout
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
2015
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
2009
Computer-inspired quantum experiments
2020 StandoutNobel
Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals
2020
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
2019
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
The theory of variational hybrid quantum-classical algorithms
2016
Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?
2017
Quantum Computing in the NISQ era and beyond
2018 Standout
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
2018
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
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
2015
Works of Ajith Perera being referenced
An ab initio study of the (H2O)20H+ and (H2O)21H+ water clusters
2009
A note on the accuracy of KS-DFT densities
2017
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory
2015
Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods
2013
Parallel implementation of electronic structure energy, gradient, and Hessian calculations
2008
Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region
2012
Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?
2017
Coupled cluster geometries and energies of C20 carbon cluster isomers – A new benchmark study
2015
Multireference coupled-cluster theory: The easy way
2011
Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states
2011
Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases
2012
Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions
2017
Software design of ACES III with the super instruction architecture
2011