Citation Impact
Citing Papers
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
2021 Standout
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
2011 Standout
Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria
2007
Ab-InitioCoupled-Cluster Study ofO 16
2005
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
Tensor Decomposition for Signal Processing and Machine Learning
2017 Standout
Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
2010
The ORCA quantum chemistry program package
2020 Standout
Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations
2005
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
2017
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
2009
Copper Active Sites in Biology
2014 Standout
Software update: the ORCA program system, version 4.0
2017 Standout
Computing the Gradient in Optimization Algorithms for the CP Decomposition in Constant Memory through Tensor Blocking
2015
Coupled‐cluster theory and its equation‐of‐motion extensions
2011
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
2005
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
2005
NWChem: Past, present, and future
2022
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes
2020
On the significance of quadruply excited clusters in coupled-cluster calculations for the low-lying states of BN and C 2
2008
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
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 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
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Coupled-cluster theory in quantum chemistry
2007 Standout
Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
2010 StandoutNobel
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations
2017
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
2011
Perspective: Fundamental aspects of time-dependent density functional theory
2016
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
Local correlation calculations using standard and renormalized coupled-cluster approaches
2009
High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory
2019 StandoutNobel
Ultra-stable and versatile high-energy resolution setup for attosecond photoelectron spectroscopy
2023 StandoutNobel
Software update: The ORCA program system—Version 5.0
2022 Standout
Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
2006
Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)
2007
Attosecond Electron Dynamics in Molecules
2017
Symbolic Algebra in Quantum Chemistry
2006
Works of Tomasz Kuś being referenced
An ab initio study of the (H2O)20H+ and (H2O)21H+ water clusters
2009
Different equation-of-motion coupled cluster methods with different reference functions: The formyl radical
2008
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
2004
Pump and Probe of Ultrafast Charge Reorganization in Small Peptides: A Computational Study through Sudden Ionizations
2013
New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations
2013
Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine
2009
Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory
2015