Citation Impact
Citing Papers
An enumerative algorithm for de novo design of proteins with diverse pocket structures
2020 StandoutNobel
Formylglycine-generating enzyme binds substrate directly at a mononuclear Cu(I) center to initiate O 2 activation
2019 StandoutNobel
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
2012 Standout
Valence bond theory for chemical dynamics
2006
QM/MM Methods for Biomolecular Systems
2009 Standout
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
2011 Standout
Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N′-dimethylethylenediamine)2 2+ complex
2008
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
2012 Standout
Visible light driven room temperature Pauson–Khand reaction
2009 StandoutNobel
The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes
2006
Density functional theory for transition metals and transition metal chemistry
2009
Progress and Challenges in the Calculation of Electronic Excited States
2011
Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria
2007
Enzymatic functionalization of carbon–hydrogen bonds
2010 StandoutNobel
”Developing paradigms of chemical bonding: adaptive natural density partitioning
2008 Standout
Why nature really chose phosphate
2013 StandoutNobel
CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
2021 Standout
Mechanistic Insights into the Aerobic Copper(I)-Catalyzed Cross-Coupling of S-Acyl Thiosalicylamide Thiol Esters and Boronic Acids
2012
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
Machine learning for data-driven discovery in solid Earth geoscience
2019 StandoutScience
Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems
2011
Quantum‐mechanical condensed matter simulations with CRYSTAL
2018 Standout
Readily accessible shape-memory effect in a porous interpenetrated coordination network
2018 StandoutNobel
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis
2016 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
Exploring the Molecular Mechanism for Color Distinction in Humans
2006
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
Improving upon CCSD(T): ΛCCSD(T). I. Potential energy surfaces
2008
Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation
2011 Standout
The ORCA quantum chemistry program package
2020 Standout
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
2017
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
2009
Coupled-cluster techniques for computational chemistry: The CFOUR program package
2020
Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
2013 Standout
Copper Active Sites in Biology
2014 Standout
The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
2010 Standout
Comparison of the Reactivity of Bis(μ-oxo)CuIICuIII and CuIIICuIII Species to Methane
2008
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
2008
Characteristic Features of CO2 and CO Adsorptions to Paddle-Wheel-type Porous Coordination Polymer
2017 StandoutNobel
Explicitly correlated coupled cluster F12 theory with single and double excitations
2008
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
2015
Electronic Structure of the Alkyne-Bridged Dicobalt Hexacarbonyl Complex Co2μ-C2H2(CO)6: Evidence for Singlet Diradical Character and Implications for Metal−Metal Bonding
2007
Challenges for Density Functional Theory
2011 Standout
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Double beta decay, Majorana neutrinos, and neutrino mass
2008
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
2019 Standout
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
2018
NWChem: Past, present, and future
2022
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
The Ru−Hbpp Water Oxidation Catalyst
2009
Phenolate Hydroxylation in a Bis(μ-oxo)dicopper(III) Complex: Lessons from the Guanidine/Amine Series
2009
Copper–Oxygen Complexes Revisited: Structures, Spectroscopy, and Reactivity
2017
Computational Studies of CO2 Activation via Photochemical Reactions with Reduced Sulfur Compounds
2012
Standard Practices of Reticular Chemistry
2020 StandoutNobel
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
2016
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
2013 Standout
Higher-order equation-of-motion coupled-cluster methods
2004
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
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
2004
Aerobic Copper-Catalyzed Organic Reactions
2013 Standout
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Energy decomposition analysis of covalent bonds and intermolecular interactions
2009
Generating functionals based formulation of the method of moments of coupled cluster equations
2009
Evidence for Cobalt−Cobalt Bond Homolysis and Wavelength-Dependent CO Loss in (μ2-Alkyne)Co2(CO)6 Complexes
2010 StandoutNobel
An Anionic, Tetragonal Copper(II) Superoxide Complex
2010
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
2008
Coupled-cluster theory in quantum chemistry
2007 Standout
Bioinspired Metal–Organic Framework Catalysts for Selective Methane Oxidation to Methanol
2018 StandoutNobel
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations
2017
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Mononuclear Cu–O2 Complexes: Geometries, Spectroscopic Properties, Electronic Structures, and Reactivity
2007
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
2007
An overview of the Amber biomolecular simulation package
2012 Standout
Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function
2007
Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method
2010
Correlated wavefunction methods in bioinorganic chemistry
2011
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
A general-order local coupled-cluster method based on the cluster-in-molecule approach
2011
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
2009
Simplified CCSD(T)-F12 methods: Theory and benchmarks
2009 Standout
PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling
2006
Colloquium: Topological insulators
2010 Standout
Symbolic Algebra in Quantum Chemistry
2006
Proton-Coupled Electron Transfer
2012 Standout
Works of Marta Włoch being referenced
Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method
2008
Ab-InitioCoupled-Cluster Study ofO 16
2005
Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei
2007
Active-space coupled-cluster study of electronic states of Be3
2005
Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems: A Benchmark Study
2007
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
2005
A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects
2008
Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions
2006
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
Biorthogonal method of moments of coupled‐cluster equations: Alternative derivation, further considerations, and application to a model magnetic system
2008
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
2001
Experimental and Theoretical UV Characterizations of Acetylacetone and Its Isomers
2006
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
2011
Left‐eigenstate completely renormalized equation‐of‐motion coupled‐cluster methods: Review of key concepts, extension to excited states of open‐shell systems, and comparison with electron‐attached and ionized approaches
2009
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models
2006
Application of renormalized coupled-cluster methods to potential function of water
2007
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt
2005
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models
2007
Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
2006
Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes
2008