7.2M(top 0.1%)
papers
162.3M(top 0.1%)
citations
1.7K(top 0.1%)
h-index
2.7K(top 0.1%)
g-index
2.5M
all documents
47.0K
doc citations

Top Articles

#TitleJournalYearCitations
1Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199391,707
2Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B199688,250
3Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B198886,607
4Projector augmented-wave methodPhysical Review B199466,022
5From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B199961,625
6Special points for Brillouin-zone integrationsPhysical Review B197655,073
7Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science199654,900
8A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201035,972
9Ab initiomolecular dynamics for liquid metalsPhysical Review B199335,096
10The rise of grapheneNature Materials200735,008
11Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198334,333
12Crystal structure refinement withSHELXLActa Crystallographica Section C, Structural Chemistry201530,441
13Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195330,367
14Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198927,560
15Molecular dynamics with coupling to an external bathJournal of Chemical Physics198425,760
16Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199324,656
17An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experimentsJournal of Materials Research199222,457
18Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B199222,081
19Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B199020,195
20Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B199219,217
21SHELXT– Integrated space-group and crystal-structure determinationActa Crystallographica Section A: Foundations and Advances201518,933
22Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B198118,412
23A smooth particle mesh Ewald methodJournal of Chemical Physics199518,266
24QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsJournal of Physics Condensed Matter200918,183
25Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B199417,829
26Environmental Applications of Semiconductor PhotocatalysisChemical Reviews199517,205
27Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B198616,966
28Optical Constants of the Noble MetalsPhysical Review B197216,775
29Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews198815,946
30A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics200015,067
31Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198014,940
32Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198514,629
33A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198414,484
34Efficient pseudopotentials for plane-wave calculationsPhysical Review B199114,468
35A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199314,273
36Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199914,178
37Quantum Mechanical Continuum Solvation ModelsChemical Reviews200514,149
38Materials for electrochemical capacitorsNature Materials200814,090
39Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics200314,063
40Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical featuresBiopolymers198313,990
41Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesJournal of Chemical Physics197213,735
42Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199213,437
43Electronics and optoelectronics of two-dimensional transition metal dichalcogenidesNature Nanotechnology201213,346
44Recent advances in magnetic structure determination by neutron powder diffractionPhysica B: Condensed Matter199313,003
45All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins†Journal of Physical Chemistry B199812,915
46Controlled growth of monodisperse silica spheres in the micron size rangeJournal of Colloid and Interface Science196812,913
47Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198512,620
48Single-layer MoS2 transistorsNature Nanotechnology201112,612
49Possible highT c superconductivity in the Ba?La?Cu?O systemEuropean Physical Journal B198612,605
50Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxideCarbon200712,577
51Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface TensionsJournal of Physical Chemistry B200912,475
52Interpretation of Raman spectra of disordered and amorphous carbonPhysical Review B200012,419
53Gold Nanoparticles:  Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications toward Biology, Catalysis, and NanotechnologyChemical Reviews200411,940
54Canonical sampling through velocity rescalingJournal of Chemical Physics200711,867
55Superior Thermal Conductivity of Single-Layer GrapheneNano Letters200811,726
56Palladium-Catalyzed Cross-Coupling Reactions of Organoboron CompoundsChemical Reviews199511,707
57Room-Temperature Ionic Liquids. Solvents for Synthesis and CatalysisChemical Reviews199911,639
58Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected ResultsChemical Reviews199510,675
59Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U studyPhysical Review B199810,657
60A metal-free polymeric photocatalyst for hydrogen production from water under visible lightNature Materials200910,442
61Kinetics of Phase Change. I General TheoryJournal of Chemical Physics193910,185
62Improved Synthesis of Graphene OxideACS Nano201010,035
63Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IJournal of Chemical Physics19559,886
64IntCal13 and Marine13 Radiocarbon Age Calibration Curves 0–50,000 Years cal BPRadiocarbon20139,487
65First principles methods using CASTEPZeitschrift Fur Kristallographie - Crystalline Materials20059,458
66Titanium Dioxide Nanomaterials:  Synthesis, Properties, Modifications, and ApplicationsChemical Reviews20079,393
67Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to BiJournal of Chemical Physics19859,349
68Raman Spectrum of GraphiteJournal of Chemical Physics19709,322
69An all‐electron numerical method for solving the local density functional for polyatomic moleculesJournal of Chemical Physics19909,193
70Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and OutcomesAdvanced Engineering Materials20049,163
71The SIESTA method forab initioorder-Nmaterials simulationJournal of Physics Condensed Matter20029,150
72The ORCA program systemWiley Interdisciplinary Reviews: Computational Molecular Science20129,098
73From molecules to solids with the DMol3 approachJournal of Chemical Physics20009,082
74Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic MoleculesJournal of Chemical Physics19719,062
75The Optical Properties of Metal Nanoparticles:  The Influence of Size, Shape, and Dielectric EnvironmentJournal of Physical Chemistry B20039,036
76Complex thermoelectric materialsNature Materials20089,012
77Graphene and Graphene Oxide: Synthesis, Properties, and ApplicationsAdvanced Materials20108,959
78Challenges for Rechargeable Li BatteriesChemistry of Materials20108,933
79Dispersion and Absorption in Dielectrics I. Alternating Current CharacteristicsJournal of Chemical Physics19418,826
80Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization ToolModelling and Simulation in Materials Science and Engineering20108,805
81Natural population analysisJournal of Chemical Physics19858,757
82The use of conductivity measurements in organic solvents for the characterisation of coordination compoundsCoordination Chemistry Reviews19718,738
83Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell CathodeJournal of Physical Chemistry B20048,672
84Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argonJournal of Chemical Physics19938,623
85Free Energy of a Nonuniform System. I. Interfacial Free EnergyJournal of Chemical Physics19588,589
86Fully optimized contracted Gaussian basis sets for atoms Li to KrJournal of Chemical Physics19928,555
87Optical Properties and Electronic Structure of Amorphous GermaniumPhysica Status Solidi (B): Basic Research19668,524
88Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18Journal of Chemical Physics19808,514
89Processable aqueous dispersions of graphene nanosheetsNature Nanotechnology20088,393
90First-principles simulation: ideas, illustrations and the CASTEP codeJournal of Physics Condensed Matter20028,382
91Solar Water Splitting CellsChemical Reviews20108,307
92One-Dimensional Nanostructures: Synthesis, Characterization, and ApplicationsAdvanced Materials20038,229
93Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to KrJournal of Chemical Physics19948,170
94Li–O2 and Li–S batteries with high energy storageNature Materials20128,166
95Nanostructured materials for advanced energy conversion and storage devicesNature Materials20058,114
96Dye-Sensitized Solar CellsChemical Reviews20108,072
97A Theory of Sensitized Luminescence in SolidsJournal of Chemical Physics19537,966
98Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2Advanced Materials20117,931
99Emerging Photoluminescence in Monolayer MoS2Nano Letters20107,897
100Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of NucleiJournal of Chemical Physics19407,856