Citation Impact
Citing Papers
An enumerative algorithm for de novo design of proteins with diverse pocket structures
2020 StandoutNobel
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Spin Transfer in Magnetic Tunnel Junctions with Hot Electrons
2006 StandoutNobel
The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes
2012
On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes
2004
Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative
2007
Hartree–Fock exchange fitting basis sets for H to Rn †
2007
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
An efficient parallel algorithm for the calculation of canonical MP2 energies
2002
Density functional theory for transition metals and transition metal chemistry
2009
Interactive essential dynamics
2004
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Accurate Coulomb-fitting basis sets for H to Rn
2006 Standout
Dynamics of the base of ribosomal A-site finger revealed by molecular dynamics simulations and Cryo-EM
2009 StandoutNobel
Structure and Stability of Small TiO2 Nanoparticles
2005
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Structure and IR Spectrum of Phenylalanyl–Glycyl–Glycine Tripetide in the Gas‐Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations
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
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
2003 Standout
Electrolytes and Interphases in Li-Ion Batteries and Beyond
2014 Standout
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
Conformational Analysis and Rotational Barriers of Alkyl- and Phenyl-Substituted Urea Derivatives
2005
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
2000
Effect of Sheet Distance on the Optical Properties of Vanadate Nanotubes
2004 StandoutNobel
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene
2008
A b i n i t i o study of the structure, infrared spectra, and heat of formation of C4
1991
Intrinsic Hole Migration Rates in TiO2from Density Functional Theory
2008
Controlling Switching in Bistable [2]Catenanes by Combining Donor–Acceptor and Radical–Radical Interactions
2012 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
Shared Memory Programming in Metacomputing Environments: The Global Array Approach
1997
Performance of parallel TURBOMOLE for density functional calculations
1998
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
2003
Basis set consistent revision of the S22 test set of noncovalent interaction energies
2010
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
2011 StandoutNobel
NWChem for materials science
2003
Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
2006 StandoutNobel
Generalized conductance formula for the multiband tight-binding model
2002
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
2006 Standout
Cyclization and Catenation Directed by Molecular Self-Assembly
2006
Is C4 bent?
1991
Rhombic C4. Does it contain the shortest nonbonding C–C distance?
1991
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit
2006
An Evaluation of Harmonic Vibrational Frequency Scale Factors
2007 Standout
Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks
2024 StandoutNobel
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
1999
CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface
2018 StandoutScience
Folding of Oligoviologens Induced by Radical–Radical Interactions
2014 StandoutNobel
A Convenient Strategy for Designing a Soft Nanospace: An Atomic Exchange in a Ligand with Isostructural Frameworks
2015 StandoutNobel
Electron transport via polaron hopping in bulkTi O 2
2007
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
2001
The Identification of Stable Solvents for Nonaqueous Rechargeable Li-Air Batteries
2012
Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems
1999
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
2009
Infrared Laser Spectroscopy of the Linear C 13 Carbon Cluster
1994 Science
Binding Enthalpies for Alkali Cation−Benzene Complexes Revisited
2000
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
Unraveling Nanotubes: Field Emission from an Atomic Wire
1995 StandoutScienceNobel
Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions
1991
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
An implementation of RI–SCF on parallel computers
1997
Ultrafast Dynamics of Flavins in Five Redox States
2008 StandoutNobel
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
2016 StandoutNobel
The spectrum and structure of the C4 molecule
1992
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
A Push-Button Molecular Switch
2009 StandoutNobel
The electronic and molecular structure of C4: Multireference configuration-interaction calculations
1991
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene
2020 StandoutNobel
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
2003
The structure of C4 as studied by the Coulomb explosion method
1989
Energy and Electron Transfer Dynamics within a Series of Perylene Diimide/Cyclophane Systems
2015 StandoutNobel
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities
1991 Standout
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
Mechanically Stabilized Tetrathiafulvalene Radical Dimers
2011 StandoutNobel
A coupled-cluster study of the ground state of C+3
1991
Atomization energies of the carbon clusters Cn(n= 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods
2009
Theoretical Study of Cation/Ether Complexes: The Alkali Metals and Dimethyl Ether
1997
The GAMESS-UK electronic structure package: algorithms, developments and applications
2005
Linear and cyclic isomers of C4. A theoretical study with coupled-cluster methods and large basis sets
1992
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
2002
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
1993 Standout
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
2007 Standout
Uranium Stabilization of C 28 : A Tetravalent Fullerene
1992 StandoutScienceNobel
Load balancing of molecular dynamics simulation with NWChem
2001
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
2010
C20: the smallest fullerene?
1991
Urea-Linked Covalent Organic Frameworks
2018 StandoutNobel
Symbolic Algebra in Quantum Chemistry
2006
Redox Control of the Binding Modes of an Organic Receptor
2015 StandoutNobel
Self-Accelerating CO Sorption in a Soft Nanoporous Crystal
2013 StandoutScienceNobel
Double‐Layer Polymer Electrolyte for High‐Voltage All‐Solid‐State Rechargeable Batteries
2018 StandoutNobel
Theoretical Characterization of Oxoanion, XOmn-, Solvation
2003
Works of David E. Bernholdt being referenced
Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
2005
Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method
2000
Space-time trade-off optimization for a class of electronic structure calculations
2002
Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers
1996
Orbital-invariant second-order many-body perturbation theory on parallel computers: An approach for large molecules
1995
Toward high-performance computational chemistry: II. A scalable self-consistent field program
1996
An empirically adjusted Newton–Raphson algorithm for finding local minima on molecular potential energy surfaces
1990
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
Raising the Level of Programming Abstraction in Scalable Programming Models
2004
Stability and properties of C4 isomers
1988
A theoretical study of the structure, bonding, and vibrational frequency shifts of the H2–HF complex
1986
Parallel computational chemistry made easier: The development of NWChem
1995
Fitting basis sets for the RI-MP2 approximate second-order many-body perturbation theory method
1998
Electronic Transitions in Doped and Undoped Copper Germanate
2001