Citation Impact
Citing Papers
Carbon dioxide capture from open air using covalent organic frameworks
2024 StandoutNatureNobel
Simultaneous phase and size control of upconversion nanocrystals through lanthanide doping
2010 StandoutNature
Anatase TiO2 single crystals with a large percentage of reactive facets
2008 StandoutNature
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
2014 StandoutNature
Direct observation of a widely tunable bandgap in bilayer graphene
2009 StandoutNature
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
2017 StandoutNature
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle
2013 StandoutNobel
Structural and electronic properties of the liquid polyvalent elements: The group-IV elements Si, Ge, Sn, and Pb
1990
Unambiguous exchange-correlation energy density
1998
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
Possible highT c superconductivity in the Ba?La?Cu?O system
1986 StandoutNobel
Computational Screening of Functional Groups for Ammonia Capture in Metal–Organic Frameworks
2013
Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
2001 StandoutScience
All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors
1994
Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
2000
High-precision sampling for Brillouin-zone integration in metals
1989 Standout
Magneto-optical effects in transition metal systems
1996
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids
1979
Calculation of the electronic structure and the magnetic properties of and
1997
Inelastic x-ray scattering of dense solid oxygen: Evidence for intermolecular bonding
2008 StandoutNobel
Local-density self-consistent energy-band structure of cubic CdS
1978
Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane
2017 StandoutNobel
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
1990 Standout
Electronic and structural properties ofRuO 2
1993
Self-consistent pseudopotential calculation of the bulk properties of Mo and W
1979
Lattice effects on ferromagnetism in perovskite ruthenates
2013 StandoutNobel
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Delicate Softness in a Temperature-Responsive Porous Crystal for Accelerated Sieving of Propylene/Propane
2023 StandoutNobel
Anomalous perovskite PbRuO 3 stabilized under high pressure
2013 StandoutNobel
Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals
2015 StandoutScience
Electronic and optical properties of anataseTiO 2
2000
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Determining and extending the domain of exchange and correlation functionals
1995
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 Standout
Exact‐exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method
1980
Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment
2005 StandoutNobel
Quantum Monte Carlo simulations of solids
2001 Standout
Ab initiomolecular dynamics for liquid metals
1993 Standout
High resolution Compton scattering study of Be
1996 StandoutNobel
Brønsted Acidity in Metal–Organic Frameworks
2015 StandoutNobel
Optical anisotropy in InAs/AlSb superlattices
1994 StandoutNobel
Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
1982
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
2010 StandoutNobel
Electronic structure ofBa Pb 1 − x Bi x O 3
1983
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
1986 Standout
Total-energy full-potential linearized augmented-plane-wave method for bulk solids: Electronic and structural properties of tungsten
1984
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
Generalized Gradient Approximation Made Simple
1996 Standout
Atomic-Scale Structure and Catalytic Reactivity of the RuO2(110) Surface
2000 StandoutScienceNobel
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Quantum Monte Carlo calculation of Compton profiles of solid lithium
1999
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
1996 Standout
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Ab initiocalculations of the cohesive, elastic, and dynamical properties ofCoSi 2
1996
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
2007 Standout
Self-Accelerating CO Sorption in a Soft Nanoporous Crystal
2013 StandoutScienceNobel
Hybrid functionals based on a screened Coulomb potential
2003 Standout
Improved tetrahedron method for Brillouin-zone integrations
1994 Standout
Pressure-induced phase transitions and superconductivity in a quasi–1-dimensional topological crystalline insulator α-Bi 4 Br 4
2019 StandoutNobel
Works of M. Taut being referenced
Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenesC 60 F n
2006
Frequency moments of the dielectric function for an inhomogeneous electron gas
1985
Structure and properties of computer-simulated fullerene-based ultralow-k
2007
Computer simulation of fullerene-based ultra-low k dielectrics
2005
On the Numerical Calculation of the Density of States and Related Properties
1972 Standout
Comparison of exact and approximate density functionals for an exactly soluble model
1994
Elektronenzustandsdichte in der Lavesphase MgZn2
1970