Standout Papers
Citation Impact
Citing Papers
Local Electronic Structure of Molecular Heterojunctions in a Single‐Layer 2D Covalent Organic Framework
2018 StandoutNobel
\mathcal{O}(N) methods in electronic structure calculations
2012
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
Carbon dioxide capture from open air using covalent organic frameworks
2024 StandoutNatureNobel
Chemical accuracy for the van der Waals density functional
2009 Standout
Ab initio carbon capture in open-site metal–organic frameworks
2012
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
2011 Standout
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
2009
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
2018
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
2013
Machine learning for molecular and materials science
2018 StandoutNature
Assessments of Semilocal Density Functionals and Corrections for Carbon Dioxide Adsorption on Metal–Organic Frameworks
2014
Nonlocal van der Waals Density Functional Made Simple
2009
Local Polar Fluctuations in Lead Halide Perovskite Crystals
2017 StandoutNobel
Imaging ultrafast molecular dynamics with laser-induced electron diffraction
2012 StandoutNatureNobel
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
2015 StandoutNature
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
2018 StandoutNature
Van der Waals heterostructures
2013 StandoutNature
Snapshots of cooperative atomic motions in the optical suppression of charge density waves
2010 Nature
Physical Adsorption and Charge Transfer of Molecular Br2 on Graphene
2014 StandoutNobel
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
2012 Standout
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
2012
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Van der Waals density functional: An appropriate exchange functional
2010
van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
2010
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Metal–organic and covalent organic frameworks as single-site catalysts
2017
Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle
2013 StandoutNobel
Aromatic Interactions as Control Elements in Stereoselective Organic Reactions
2012
Nonlocal van der Waals density functional: The simpler the better
2010
Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture
2011
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
2016
Ab initioconverse NMR approach for pseudopotentials
2010
Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
2009
Cooperative carbon capture and steam regeneration with tetraamine-appended metal–organic frameworks
2020 Science
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
2016
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Identifying systematic DFT errors in catalytic reactions
2015
Storage of CO2 into Porous Coordination Polymer Controlled by Molecular Rotor Dynamics
2018 StandoutNobel
Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules
2019 StandoutNobel
Combining theory and experiment in electrocatalysis: Insights into materials design
2017 StandoutScience
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
2014
Van der Waals density functionals applied to solids
2011 Standout
Inorganic Semiconductors for Flexible Electronics
2007
Femtosecond electron diffraction: heralding the era of atomically resolved dynamics
2011
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex
2014
Van der Waals density functional from multipole dispersion interactions
2010
Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds
2012
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
2014
Reticular Electronic Tuning of Porphyrin Active Sites in Covalent Organic Frameworks for Electrocatalytic Carbon Dioxide Reduction
2017 StandoutNobel
Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms
2014
Wannier functions approach to van der Waals interactions in ABINIT
2011
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
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
2013
Metal–Organic Frameworks for Water Harvesting from Air
2018 StandoutNobel
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
2017
Short O–O separation in layered oxide Na 0.67 CoO 2 enables an ultrafast oxygen evolution reaction
2019 StandoutNobel
Liquid Exfoliation of Layered Materials
2013 StandoutScience
A Perovskite Electrolyte That Is Stable in Moist Air for Lithium‐Ion Batteries
2018 StandoutNobel
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
2012
Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane
2017 StandoutNobel
Catalysis by Dynamically Formed Defects in a Metal–Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene‐1,3,5‐tricarboxylate
2014
Carbon capture and conversion using metal–organic frameworks and MOF-based materials
2019 StandoutNobel
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
2015 Standout
Two-Dimensional Zeolites: Current Status and Perspectives
2014
Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations
2014
Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)
2012
Delicate Softness in a Temperature-Responsive Porous Crystal for Accelerated Sieving of Propylene/Propane
2023 StandoutNobel
Carbon Dioxide Capture Chemistry of Amino Acid Functionalized Metal–Organic Frameworks in Humid Flue Gas
2022 StandoutNobel
Enhanced Cycling Stability of Hybrid Li–Air Batteries Enabled by Ordered Pd3Fe Intermetallic Electrocatalyst
2015 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes
2022 StandoutNobel
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
2017
Brønsted Acidity in Metal–Organic Frameworks
2015 StandoutNobel
Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework
2013
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations
2014
Understanding the Preferential Adsorption of CO2 over N2 in a Flexible Metal–Organic Framework
2011
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Dynamic Entangled Porous Framework for Hydrocarbon (C2–C3) Storage, CO2 Capture, and Separation
2016
Water Enables Efficient CO2 Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal–Organic Framework
2019
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
2014
Water Adsorption in Porous Metal–Organic Frameworks and Related Materials
2014 StandoutNobel
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
2009
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
2018 StandoutScience
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
2015
The properties of hydrogen and helium under extreme conditions
2012
A New Dimension for Coordination Polymers and Metal–Organic Frameworks: Towards Functional Glasses and Liquids
2019 StandoutNobel
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
2012
Metal-organic framework nanosheets as building blocks for molecular sieving membranes
2014 StandoutScience
Materials and Mechanics for Stretchable Electronics
2010 StandoutScience
Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy
2013
Local response dispersion method. II. Generalized multicenter interactions
2010
Density functional theory with London dispersion corrections
2011 Standout
Surface Chemistry Mechanism of Ultra-Low Interfacial Resistance in the Solid-State Electrolyte Li7La3Zr2O12
2017
Linear-scaling self-consistent implementation of the van der Waals density functional
2009
Stretchable and Foldable Silicon Integrated Circuits
2008 StandoutScience
An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2
2016 StandoutNobel
Works of Éamonn Murray being referenced
A density functional for sparse matter
2009
Directly Observing Squeezed Phonon States with Femtosecond X-Ray Diffraction
2009
Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices
2009
Self-assembly of a linear mesoscale tetramer with electrical connectivity
2006
Higher-accuracy van der Waals density functional
2010 Standout
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
2009
Effect of lattice anharmonicity on high-amplitude phonon dynamics in photoexcited bismuth
2005