Standout Papers
Citation Impact
Citing Papers
High-Resolution Crystal Structure of an Engineered Human β 2 -Adrenergic G Protein–Coupled Receptor
2007 StandoutScienceNobel
GPCR Engineering Yields High-Resolution Structural Insights into β 2 -Adrenergic Receptor Function
2007 StandoutScienceNobel
The 2.6 Angstrom Crystal Structure of a Human A 2A Adenosine Receptor Bound to an Antagonist
2008 StandoutScience
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
Strong and Reversible Binding of Carbon Dioxide in a Green Metal–Organic Framework
2011 StandoutNobel
Cooperativity in noncovalent interactions of biologically relevant molecules
2009
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
2012 Standout
Evidence for Two Mg Related Acceptors in GaN
2009 StandoutNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
Crystal structure of the human β2 adrenergic G-protein-coupled receptor
2007 StandoutNatureNobel
Structure and Conformational Changes in the C-terminal Domain of the β2-Adrenoceptor
2007 StandoutNobel
Highly CO2-Selective Organic Molecular Cages: What Determines the CO2 Selectivity
2011
Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements
2008
Machine learning for molecular and materials science
2018 StandoutNature
QM–MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians
2007
Structural and energetic determinants of primary proton transfer in bacteriorhodopsin
2006
Grains and grain boundaries in single-layer graphene atomic patchwork quilts
2011 StandoutNature
Diffractive Imaging of C 60
2019 StandoutNobel
The structure and function of G-protein-coupled receptors
2009 StandoutNatureNobel
Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace‐Ala‐Nme and Ace‐Gly‐Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution
2003
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance
2014 StandoutNature
Half-metallic graphene nanoribbons
2006 StandoutNature
The Retinal Conformation and its Environment in Rhodopsin in Light of a New 2.2 Å Crystal Structure
2004
Understanding the Role of Active‐Site Residues in Chorismate Mutase Catalysis from Molecular‐Dynamics Simulations
2003 Nobel
Structure of a β1-adrenergic G-protein-coupled receptor
2008 StandoutNatureNobel
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations
2012
First-Principles Surface Phase Diagram for Hydrogen on GaN Surfaces
2002
Catalytic Mechanism of Class B2 Metallo-β-lactamase
2006
Saturated Ionization of Fullerenes in Intense Laser Fields
2006
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
2012 StandoutScience
Two charge states of dominant acceptor in unintentionally doped GaN: Evidence from photoluminescence study
2002
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer
2016
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
2003
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
2001
First-principles calculations for point defects in solids
2014 Standout
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Porous Crystalline Olefin-Linked Covalent Organic Frameworks
2019 StandoutNobel
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
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
2010
Yellow and green luminescence in a freestanding GaN template
2001
Antibiotic Deactivation by a Dizinc β-Lactamase: Mechanistic Insights from QM/MM and DFT Studies
2007
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
2015
Luminescence properties of defects in GaN
2005 Standout
Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study
2014
Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method
2004
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Cathodoluminescence characterization of dislocations in gallium nitride using a transmission electron microscope
2003 StandoutNobel
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
2008
A Liquid‐Metal‐Enabled Versatile Organic Alkali‐Ion Battery
2019 StandoutNobel
Attosecond physics
2009 StandoutNobel
Evidence for Quantum Interference in SAMs of Arylethynylene Thiolates in Tunneling Junctions with Eutectic Ga–In (EGaIn) Top-Contacts
2011
Theory of ferromagnetic (III,Mn)V semiconductors
2006
Comprehensive characterization of hydride VPE grown GaN layers and templates
2001
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Substrate conformational transitions in the active site of chorismate mutase: Their role in the catalytic mechanism
2001 Nobel
Chemical origin of the yellow luminescence in GaN
2002
Combined Quantum Mechanical and Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase, and Cholesterol Oxidase
2007
Chiral binaphthyl receptors bearing imidazolium or urea groups for the recognition of anions
2009
Inhibitor Binding by Metallo-β-lactamase IMP-1 from Pseudomonas aeruginosa: Quantum Mechanical/Molecular Mechanical Simulations
2007
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
2017
Mixed Monolayers of Spiropyrans Maximize Tunneling Conductance Switching by Photoisomerization at the Molecule–Electrode Interface in EGaIn Junctions
2016 StandoutNobel
A Nitrogen‐Rich 2D sp2‐Carbon‐Linked Conjugated Polymer Framework as a High‐Performance Cathode for Lithium‐Ion Batteries
2018
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions
2005
Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians
2008
Understanding the Role of Active‐Site Residues in Chorismate Mutase Catalysis from Molecular‐Dynamics Simulations
2003 Nobel
Growth mechanisms and anisotropic softness–dependent conductivity of orientation-controllable metal–organic framework nanofilms
2023 StandoutNobel
Electronic structure basic theory and practical methods
2004
QM/MM Minimum Free-Energy Path: Methodology and Application to Triosephosphate Isomerase
2007
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
2017 Standout
Quantized Anomalous Hall Effect in Magnetic Topological Insulators
2010 StandoutScience
A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method
2005
Carbon Nanotubes: Present and Future Commercial Applications
2013 StandoutScience
Potassium intercalation in graphite: A van der Waals density-functional study
2007
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Nature of the 2.8-eV photoluminescence band in Si-doped GaN
2000
QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS
2002
Importance of van der Waals Interactions in QM/MM Simulations
2004
Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic properties and stability of MXenes Ti3C2−xNx(OH)2 from DFTB calculations
2013
Substrate Orientation in 4-Oxalocrotonate Tautomerase and Its Effect on QM/MM Energy Profiles
2007
The mechanism of M.HhaI DNA C5 cytosine methyltransferase enzyme: A quantum mechanics/molecular mechanics approach
2006
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
Nanoporous Designer Solids with Huge Lattice Constant Gradients: Multiheteroepitaxy of Metal–Organic Frameworks
2014
Ga vacancies and grain boundaries in GaN
2003
Postsynthesis Modification of a Porous Coordination Polymer by LiCl To Enhance H+ Transport
2013 StandoutNobel
A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method
2000
Dynamic Inversion of Stereoselective Phosphate Binding to a Bisurea Receptor Controlled by Light and Heat
2015 StandoutNobel
Size-dependent electronic structure of rutile TiO2 quantum dots
2011
“Proton Holes” in Long-Range Proton Transfer Reactions in Solution and Enzymes: A Theoretical Analysis
2006
Design of a Next Generation Force Field: The X-POL Potential
2007
Scanning tunneling microscopy and spectroscopy of the electronic local density of states of graphite surfaces near monoatomic step edges
2006
Oxidation study of GaN using x-ray photoemission spectroscopy
1999
Mechanism of methanol oxidation by quinoprotein methanol dehydrogenase
2007
pKaCalculations in Solution and Proteins with QM/MM Free Energy Perturbation Simulations: A Quantitative Test of QM/MM Protocols
2005
Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules
2005
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations
1999
The effect of ligand efficacy on the formation and stability of a GPCR-G protein complex
2009 StandoutNobel
Antibiotic Binding to Dizinc β-Lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT Studies
2007
Improved Density Functional Description of the Electrochemistry and Structure−Property Descriptors of Substituted Flavins
2010
Impurity states are the origin of yellow-band emission in GaN structures produced by epitaxial lateral overgrowth
1999
Dual-topology/dual-coordinate free-energy simulation using QM/MM force field
2005
An approximate DFT method for QM/MM simulations of biological structures and processes
2003
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics
2006
Do we really understand dislocations in semiconductors?
2000
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
Computational Approaches: Reaction Trajectories, Structures, and Atomic Motions. Enzyme Reactions and Proficiency
2006
Logic Gates and Computation from Assembled Nanowire Building Blocks
2001 StandoutScience
Mechanical Alloying of Metal–Organic Frameworks
2017 StandoutNobel
Structural, chemical, and dynamical trends in graphene grain boundaries
2010
Characteristics of flexibility in metal-organic framework solid solutions of composition [Zn2(BME-bdc)x(DB-bdc)2−xdabco]n: In situ powder X-ray diffraction, in situ NMR spectroscopy, and molecular dynamics simulations
2015
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
2010
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
2010
Characterization of nanoscale electronic structure in nonpolar GaN using scanning capacitance microscopy
2008 StandoutNobel
Defect-Related Donors, Acceptors, and Traps in GaN
2001
A Theoretical Analysis of the Proton and Hydride Transfer in Liver Alcohol Dehydrogenase (LADH)
2002
First-principles calculations for defects and impurities: Applications to III-nitrides
2004 Standout
Crystal Dynamics in Multi‐stimuli‐Responsive Entangled Metal–Organic Frameworks
2016 StandoutNobel
Electronic structures of GaN edge dislocations
2000
pKa Analysis for the Zinc-Bound Water in Human Carbonic Anhydrase II: Benchmark for “Multiscale” QM/MM Simulations and Mechanistic Implications
2007
HYDROGEN IN SEMICONDUCTORS
2006
Dislocation-independent mobility in lattice-mismatched epitaxy: application to GaN
2001
Works of M. Haugk being referenced
Deep acceptors trapped at threading-edge dislocations in GaN
1998
Do Arsenic Interstitials Really Exist in As-Rich GaAs?
2001
Interaction of Oxygen with Threading Dislocations in GaN
1999
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
1998 Standout
Theory of Ga, N and H terminated GaN surfaces
1998
Effect of oxygen on the growth of (1010) GaN surfaces: The formation of nanopipes
1998
A theoretical study of O chemisorption on GaN (0001)/(0001) surfaces
1998
Extended Defects in GaN: a Theoretical Study
1999