Standout Papers
Citation Impact
Citing Papers
Machine learning-assisted directed protein evolution with combinatorial libraries
2019 Nobel
An enumerative algorithm for de novo design of proteins with diverse pocket structures
2020 StandoutNobel
A defined structural unit enables de novo design of small-molecule–binding proteins
2020 Science
Target-conditioned diffusion generates potent TNFR superfamily antagonists and agonists
2024 StandoutScienceNobel
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
2012 Standout
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Highly controlled acetylene accommodation in a metal–organic microporous material
2005 StandoutNatureNobel
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
De novo design of luciferases using deep learning
2023 StandoutNatureNobel
Density functional theory for transition metals and transition metal chemistry
2009
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
2005 Standout
Magic Polyicosahedral Core-Shell Clusters
2004
High‐Performance LiNi0.5Mn1.5O4 Spinel Controlled by Mn3+ Concentration and Site Disorder
2012 StandoutNobel
Searching for the optimum structures of alloy nanoclusters
2007
Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review
2015
Single Impurity Effect on the Melting of Nanoclusters
2005
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
Density-functional thermochemistry. III. The role of exact exchange
1993 Standout
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
2005
Readily accessible shape-memory effect in a porous interpenetrated coordination network
2018 StandoutNobel
Correlation effects in ionic crystals: The cohesive energy of MgO
1995
Photoexcited Surface Frustrated Lewis Pairs for Heterogeneous Photocatalytic CO2 Reduction
2016
Prediction of intercluster separation and Schottky-type heat-capacity contribution in surface-segregated binary and ternary alloy nanocluster systems
2005
Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters
2015
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
Mechanism of CO2 reduction by H2 on Ru(0 0 0 1) and general selectivity descriptors for late-transition metal catalysts
2016
Tuning Selectivity of CO2 Hydrogenation Reactions at the Metal/Oxide Interface
2017 Standout
Atomically Precise Colloidal Metal Nanoclusters and Nanoparticles: Fundamentals and Opportunities
2016 Standout
Electrocatalytic conversion of CO2 on carbon nanotube-based electrodes for producing solar fuels
2013
The emerging role of computational design in peptide macrocycle drug discovery
2020
Maximally localized Wannier functions for entangled energy bands
2001 Standout
Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory
2002
The ONIOM Method and Its Applications
2015
Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
2008 Standout
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
2011 StandoutNobel
Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane
2010 StandoutNobel
Shape Effect of Pd-Promoted Ga2O3 Nanocatalysts for Methanol Synthesis by CO2 Hydrogenation
2014
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
High-resolution separation of thiolate-protected gold clusters by reversed-phase high-performance liquid chromatography
2015
Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
2017
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
1998 Standout
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
2006 Standout
Chemistry without Coulomb tails
1996
Removing Critical Errors for DFT Applications to Transition-Metal Nanoclusters: Correct Ground-State Structures of Ru Clusters
2005
Insights into Elevated-Temperature Photocatalytic Reduction of CO2 by H2O
2018
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
2015
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Molecular dynamics simulations of the meltinglike transition inLi 13 Na 42 Na 13 Cs 42
2005
Electronic and Structural Shell Closure in AgCu and AuCu Nanoclusters
2006
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Carbon capture and conversion using metal–organic frameworks and MOF-based materials
2019 StandoutNobel
Coulomb-attenuated exchange energy density functionals
1996 StandoutNobel
One-pot synthesis of Au144(SCH2Ph)60 nanoclusters and their catalytic application
2015
Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
2005
Fast assembly of the Coulomb matrix: A quantum chemical tree code
1996
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
2009
Growth mechanisms and anisotropic softness–dependent conductivity of orientation-controllable metal–organic framework nanofilms
2023 StandoutNobel
Quantum-mechanical calculation of the solid-state equilibrium MgO+α-Al 2 O 3 MgAl 2 O 4
1994
Binding Enthalpies for Alkali Cation−Benzene Complexes Revisited
2000
A new expansion of the Coulomb interaction
1997
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions
2020
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
2013 Standout
A Mixed Structural Motif in 34-Atom Pd−Pt Clusters
2007
Chemistry with ADF
2001 Standout
Designing ligand-enhanced optical absorption of thiolated gold nanoclusters
2015
Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1
2021 StandoutNobel
Electronic structure of NiO and related 3d-transition-metal compounds
1994
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Electrochemical reduction of CO2 on graphene supported transition metals – towards single atom catalysts
2017
Icosahedral gold cage clusters: M@Au12− (M=V, Nb, and Ta)
2004
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
Development of Operando Polarization-Dependent Total Reflection Fluorescence X-ray Absorption Fine Structure Technique for Three-Dimensional Structure Determination of Active Metal Species on a Model Catalyst Surface under Working Conditions
2021
Compositional structures and thermodynamic properties of Pd-Cu, Rh-Pd, and Rh-Pd-Cu nanoclusters computed by a combined free-energy concentration expansion method and tight-binding approach
2006
Design of Lewis Pair-Functionalized Metal Organic Frameworks for CO2 Hydrogenation
2015
De novo design of small beta barrel proteins
2023 StandoutNobel
Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation
1980
Trapping a transition state in a computationally designed protein bottle
2015 StandoutScienceNobel
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Linear scaling density functional calculations via the continuous fast multipole method
1996
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Coupled-cluster theory in quantum chemistry
2007 Standout
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations
2017
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
A density functional study of lithium bulk and surfaces
1999
Generalized Gradient Approximation Made Simple
1996 Standout
Efficient calculation of short-range Coulomb energies
1999
Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
1997
Syntheses, Crystal Structures, and Magnetic Properties of [LnIII2(Succinate)3(H2O)2]·0.5H2O [Ln = Pr, Nd, Sm, Eu, Gd, and Dy] Polymeric Networks: Unusual Ferromagnetic Coupling in Gd Derivative
2006
Quantum Mechanical Continuum Solvation Models
2005 Standout
Strong Closed-Shell Interactions in Inorganic Chemistry
1997 Standout
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
2006
Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images
1997
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
The GAMESS-UK electronic structure package: algorithms, developments and applications
2005
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Anionic Dopants for Improved Optical Absorption and Enhanced Photocatalytic Hydrogen Production in Graphitic Carbon Nitride
2016
Understanding Ligand-Exchange Reactions on Thiolate-Protected Gold Clusters by Probing Isomer Distributions Using Reversed-Phase High-Performance Liquid Chromatography
2015
Mechanistic insights into CO2 reduction on Cu/Mo-loaded two-dimensional g-C3N4(001)
2017
MOFs‐Based Heterogeneous Catalysts: New Opportunities for Energy‐Related CO2 Conversion
2018
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
Quantum effects on the structure of pure and binary metallic nanoclusters
2005
Gaussian-basis LDA and GGA calculations for alkali-metal equations of state
1998
Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO
2000
Linear Scaling Density Functional Calculations with Gaussian Orbitals
1999
Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO2 Reduction
2016
Linear scaling computation of the Fock matrix
1997
Influence of pretreatment temperature on catalytic performance of rutile TiO2-supported ruthenium catalyst in CO2 methanation
2015
Self-Accelerating CO Sorption in a Soft Nanoporous Crystal
2013 StandoutScienceNobel
Structure, Melting, and Thermal Stability of 55 Atom Ag−Au Nanoalloys
2007
Hybrid functionals based on a screened Coulomb potential
2003 Standout
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
2004 Standout
Theoretical Characterization of Oxoanion, XOmn-, Solvation
2003
Origin and Nature of Bond Rotation Barriers: A Unified View
2013
Works of Edoardo Aprà being referenced
Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art
1992
Amorphization Mechanism of Icosahedral Metal Nanoclusters
2004
Structure of Ag Clusters Grown on Fs‐Defect Sites of an MgO(1 0 0) Surface
2007
Computational Approaches to the Chemical Conversion of Carbon Dioxide
2013
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
Lowest-Energy Structures of Water Clusters (H2O)11 and (H2O)13
2006
Correlation functional estimates of the dispersion intraction in semi-ionic compounds
1992
Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD(T) level of theory
2013
Density-Functional Calculations on Platinum Nanoclusters: Pt13, Pt38, and Pt55
2003
Ab initioHartree-Fock calculations of CaO, VO, MnO and NiO
1993
A generalized fast multipole approach for Hartree—Fock and density functional computations
1995
NWChem for materials science
2003
Comparison of the Becke−Lee−Yang−Parr and Becke−Perdew−Wang Exchange-Correlation Functionals for Geometries of Cyclopentadienyl−Transition Metal Complexes
1997
Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study
2015
NWChem: Past, present, and future
2022
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
2010
High-level ab initio calculations on the NiO2 system
2006
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
High performance computational chemistry: An overview of NWChem a distributed parallel application
2000
The structure and binding energy of K+–ether complexes: A comparison of MP2, RI-MP2, and density functional methods
1996
An ab initio Hartree—Fock study of silver chloride
1991
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
2003
Ab initiostudy of MnO and NiO
1994
Density-functional study of Pt13 and Pt55 cuboctahedral clusters
2000
Toward a magnetic description of metals in terms of interstitial molecular orbitals. II. One-dimensional infinite system: The lithium chain
1992
Density-functional global optimization of gold nanoclusters
2006
Density matrix of crystalline systems. II. The influence of structural and computational parameters
1990
Density matrix of crystalline systems. I. Long‐range behavior and related computational problems
1990
On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition
1993
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer
2014
Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
2016
Ab initiostudy of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl
1995