Citation Impact
Citing Papers
An enumerative algorithm for de novo design of proteins with diverse pocket structures
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Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications
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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
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Arynes and Cyclohexyne in Natural Product Synthesis
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Bioorthogonal Chemistry: Fishing for Selectivity in a Sea of Functionality
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Valence bond theory for chemical dynamics
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Imaging beyond the proteome
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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N′-dimethylethylenediamine)2 2+ complex
2008
Thermal Valence Isomerization of 2,3‐Diborata‐1,4‐diphosphoniabuta‐1,3‐dienes to Bicyclo[1.1.0]butanes and Cyclobutane‐1,3‐diyls
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Density functional theory for transition metals and transition metal chemistry
2009
Highly reversible zinc metal anode for aqueous batteries
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Progress and Challenges in the Calculation of Electronic Excited States
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Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria
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Enzymatic functionalization of carbon–hydrogen bonds
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Cu-free click cycloaddition reactions in chemical biology
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Influence of molecular weight on selective oligomer-assisted dispersion of single-walled carbon nanotubes and subsequent polymer exchange
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Thiacycloalkynes for Copper‐Free Click Chemistry
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Photocatalytic Reduction of CO2 on TiO2 and Other Semiconductors
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”Developing paradigms of chemical bonding: adaptive natural density partitioning
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Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry
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Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states
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Pushing the frontiers of density functionals by solving the fractional electron problem
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Machine learning for data-driven discovery in solid Earth geoscience
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Selective dispersion of single-walled carbon nanotubes via easily accessible conjugated click polymers
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Readily accessible shape-memory effect in a porous interpenetrated coordination network
2018 StandoutNobel
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis
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Highly Thermally Conductive Yet Electrically Insulating Polymer/Boron Nitride Nanosheets Nanocomposite Films for Improved Thermal Management Capability
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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
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Improving upon CCSD(T): ΛCCSD(T). I. Potential energy surfaces
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Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation
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The ORCA quantum chemistry program package
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Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations
2005
Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model
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Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
2009
Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
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Copper Active Sites in Biology
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Comparison of the Reactivity of Bis(μ-oxo)CuIICuIII and CuIIICuIII Species to Methane
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
Gold-Catalyzed Cycloisomerizations of Enynes: A Mechanistic Perspective
2008 Standout
Challenges for Density Functional Theory
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Computational Study of CO2 Reduction by Amines
2006
Selective Dispersion of Large‐Diameter Semiconducting Single‐Walled Carbon Nanotubes with Pyridine‐Containing Copolymers
2013 StandoutNobel
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
2005
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
2019 Standout
Cooperative Reactivity in an Extended-Viologen-Based Cyclophane
2016 StandoutNobel
Difluorobenzocyclooctyne: Synthesis, Reactivity, and Stabilization by β-Cyclodextrin
2010 StandoutNobel
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
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Copper–Oxygen Complexes Revisited: Structures, Spectroscopy, and Reactivity
2017
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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π‐Strain‐Induced Electrophilicity in Small Cycloalkynes: A DFT Analysis of the Polar Cycloaddition of Cyclopentyne towards Enol Ethers
2005
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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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
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Generating functionals based formulation of the method of moments of coupled cluster equations
2009
Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study
2009
Toward the Extraction of Single Species of Single-Walled Carbon Nanotubes Using Fluorene-Based Polymers
2007
An Anionic, Tetragonal Copper(II) Superoxide Complex
2010
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
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Bioinspired Metal–Organic Framework Catalysts for Selective Methane Oxidation to Methanol
2018 StandoutNobel
Copolymer-Controlled Diameter-Selective Dispersion of Semiconducting Single-Walled Carbon Nanotubes
2011 StandoutNobel
π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium
2010 Standout
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
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Significance of Nonstatistical Dynamics in Organic Reaction Mechanisms: Time-Dependent Stereoselectivity in Cyclopentyne−Alkene Cycloadditions
2009
Mononuclear Cu–O2 Complexes: Geometries, Spectroscopic Properties, Electronic Structures, and Reactivity
2007
Recent Advances in Ultrathin Two-Dimensional Nanomaterials
2017 Standout
An overview of the Amber biomolecular simulation package
2012 Standout
Polymer Library Comprising Fluorene and Carbazole Homo- and Copolymers for Selective Single-Walled Carbon Nanotubes Extraction
2011 StandoutNobel
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
Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes
2007
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
Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory
2007
Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
2006
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
Proton-Coupled Electron Transfer
2012 Standout
Selective Dispersion of Single-Walled Carbon Nanotubes with Specific Chiral Indices by Poly(N-decyl-2,7-carbazole)
2010 StandoutNobel
Works of Armağan Kınal being referenced
Isomerizations of Bicyclo[2.1.0]pent-2-ene and Tricyclo[2.1.0.02,5]pentane into Cyclopenta-1,3-diene: A Computational Study by DFT and High-Level ab Initio Methods
2003
Competing Pathways in the [2 + 2] Cycloadditions of Cyclopentyne and Benzyne. A DFT and ab Initio Study
2004
Computational Investigation of the Conrotatory and Disrotatory Isomerization Channels of Bicyclo[1.1.0]butane to Buta-1,3-diene: A Completely Renormalized Coupled-Cluster Study
2007
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
2005
Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method
2015
Is the Mechanism of the [2+2] Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical? A Completely Renormalized Coupled Cluster Study
2005
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models
2006
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models
2007
Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes
2008