| 1 | Scaling Behavior in the Spectral and Power Density Dependent Photovoltaic Response of Hot Polaronic Heterojunctions | 16.3 | 3 | Citations (PDF) |
| 2 | Characteristic terahertz emissions induced by optically excited collective orbital modes | 2.4 | 0 | Citations (PDF) |
| 3 | Orbital-order phase transition in
Pr1−xCaxMnO3
probed by photovoltaics | 2.4 | 13 | Citations (PDF) |
| 4 | Hydrogen-related defects in titanium dioxide at the interface to palladium | 1.8 | 4 | Citations (PDF) |
| 5 | Dynamic observation of manganese adatom mobility at perovskite oxide catalyst interfaces with water | 5.3 | 24 | Citations (PDF) |
| 6 | A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes | 3.2 | 20 | Citations (PDF) |
| 7 | Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential | 2.4 | 37 | Citations (PDF) |
| 8 | Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels | 2.2 | 41 | Citations (PDF) |
| 9 | Ultrafast spin-nematic and ferroelectric phase transitions induced by femtosecond light pulses | 2.4 | 7 | Citations (PDF) |
| 10 | Hybrid density functional theory benchmark study on lithium manganese oxides | 2.4 | 26 | Citations (PDF) |
| 11 | Evolution of the magnetic and polaronic order of
Pr1/2Ca1/2MnO3
following an ultrashort light pulse | 2.4 | 10 | Citations (PDF) |
| 12 | Surface resonance of the
(2×1)
reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study | 2.4 | 9 | Citations (PDF) |
| 13 | Adaptive cluster approximation for reduced density-matrix functional theory | 2.4 | 9 | Citations (PDF) |
| 14 | Density functional study of half-metallicity and spin polarization in Fe
1−
x
T
x
S
2
with T = Mn,Ni | 1.6 | 6 | Citations (PDF) |
| 15 | Relaxation of photoexcitations in polaron-induced magnetic microstructures | 2.4 | 7 | Citations (PDF) |
| 16 | Evolution of Hot Polaron States with a Nanosecond Lifetime in a Manganite Perovskite | 16.3 | 31 | Citations (PDF) |
| 17 | Reduced density-matrix functionals from many-particle theory | 1.0 | 37 | Citations (PDF) |
| 18 | Electronic structure of
Pr1−xCaxMnO3 | 2.4 | 48 | Citations (PDF) |
| 19 | Beam matching: A method to study phonon transport through interfaces and multilayer structures | 1.2 | 1 | Citations (PDF) |
| 20 | Reduced density-matrix functionals applied to the Hubbard dimer | 2.4 | 27 | Citations (PDF) |
| 21 | Density-matrix functionals from Green's functions | 2.4 | 31 | Citations (PDF) |
| 22 | In Situ Electrochemical Electron Microscopy Study of Oxygen Evolution Activity of Doped Manganite Perovskites | 11.9 | 91 | Citations (PDF) |
| 23 | Method to include explicit correlations into density-functional calculations based on density-matrix functional theory | 2.4 | 21 | Citations (PDF) |
| 24 | Dynamical dimer method for the determination of transition states with ab initio molecular dynamics | 2.2 | 12 | Citations (PDF) |
| 25 | Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory | 11.7 | 139 | Citations (PDF) |
| 26 | Molecular design of interfaces based on density-functional simulations | 0.6 | 0 | Citations (PDF) |
| 27 | Towards an Understanding of the Workings of Nitrogenase from DFT Calculations | 1.5 | 48 | Citations (PDF) |
| 28 | Structural and Electronic Properties of the Interface between the High-kOxideLaAlO3and Si(001) | 5.8 | 54 | Citations (PDF) |
| 29 | Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase | 2.2 | 52 | Citations (PDF) |
| 30 | Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory | 3.4 | 32 | Citations (PDF) |
| 31 | First-principles calculations of strontium on Si(001) | 2.4 | 64 | Citations (PDF) |
| 32 | Chemistry of La on the Si(001) surface from first principles | 2.4 | 16 | Citations (PDF) |
| 33 | The interface between silicon and a high-k oxide | 30.7 | 298 | Citations (PDF) |
| 34 | Projector augmented wave method:ab initio molecular dynamics with full wave functions | 1.4 | 597 | Citations (PDF) |
| 35 | Heteroepitaxial growth of high- k gate oxides on silicon: insights from first-principles calculations on Zr on Si(0 0 1) | 2.6 | 14 | Citations (PDF) |
| 36 | Nitrogen Binding to the FeMo-Cofactor of Nitrogenase | 11.7 | 115 | Citations (PDF) |
| 37 | Ab initio molecular dynamics with a continuum solvation model | 2.2 | 40 | Citations (PDF) |
| 38 | Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains | 1.8 | 16 | Citations (PDF) |
| 39 | A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution | 2.0 | 91 | Citations (PDF) |
| 40 | Second-generation wave-function thermostat forab initiomolecular dynamics | 2.4 | 20 | Citations (PDF) |
| 41 | LDA+U calculated electronic and structural properties of NiO(001) and NiO(111) p(2×2) surfaces | 2.6 | 30 | Citations (PDF) |
| 42 | Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction | 0.9 | 9 | Citations (PDF) |
| 43 | Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction | 11.6 | 85 | Citations (PDF) |
| 44 | Taming the ground-state and optical properties of transition metal oxides | 2.6 | 3 | Citations (PDF) |
| 45 | Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO | 2.4 | 545 | Citations (PDF) |
| 46 | First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen | 2.4 | 396 | Citations (PDF) |
| 47 | Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies | 11.7 | 171 | Citations (PDF) |
| 48 | Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst: Static and Dynamic Quantum Mechanics/Molecular Mechanics Study | 1.8 | 74 | Citations (PDF) |
| 49 | Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica | 5.8 | 319 | Citations (PDF) |
| 50 | First-principles molecular dynamics study of small molecules in zeolites | 3.8 | 30 | Citations (PDF) |
| 51 | Aspects of defects in silica related to dielectric breakdown of gate oxides in MOSFETs | 2.2 | 38 | Citations (PDF) |
| 52 | Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics | 11.7 | 50 | Citations (PDF) |
| 53 | Electric-field-gradient calculations using the projector augmented wave method | 2.4 | 223 | Citations (PDF) |
| 54 | Static andab InitioMolecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching | 1.7 | 121 | Citations (PDF) |
| 55 | A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis | 2.0 | 235 | Citations (PDF) |
| 56 | A Dynamical Density Functional Study on the Reaction of Ethylene with Cp2Zr(C2H5)+ | 11.7 | 127 | Citations (PDF) |
| 57 | Migratory CO Insertion and Aldehyde Formation in Carbonylation of Methane by the Rh(PH3)2Cl Catalyst. A Dynamical Density Functional Study | 11.7 | 50 | Citations (PDF) |
| 58 | Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation | 11.7 | 151 | Citations (PDF) |
| 59 | First-Principles Investigation of Enantioselective Catalysis: Asymmetric Allylic Amination with Pd Complexes Bearing P,N-Ligands | 1.7 | 133 | Citations (PDF) |
| 60 | Struktur und Dynamik von Methanol in einem Zeolithen | 0.9 | 18 | Citations (PDF) |
| 61 | Structure and Dynamics of Methanol in a Zeolite | 4.7 | 88 | Citations (PDF) |
| 62 | Dynamics of beryllocene | 2.2 | 41 | Citations (PDF) |
| 63 | Finite‐temperature characterization of ferrocene from first‐principles molecular dynamics simulations | 2.2 | 50 | Citations (PDF) |
| 64 | Improved tetrahedron method for Brillouin-zone integrations | 2.4 | 7,067 | Citations (PDF) |
| 65 | Hypothetical Carbon Modifications Derived from Zeolite Frameworks | 4.7 | 76 | Citations (PDF) |
| 66 | Hypothetische Kohlenstoffmodifikationen mit Zeolith‐analogen Strukturen | 0.9 | 18 | Citations (PDF) |
| 67 | First-principles calculations of self-diffusion constants in silicon | 5.8 | 273 | Citations (PDF) |
| 68 | Adiabaticity in first-principles molecular dynamics | 2.4 | 313 | Citations (PDF) |
| 69 | Electronic structure of ordered and disordered Pd3Fe | 2.1 | 15 | Citations (PDF) |
| 70 | First-principles calculations of diffusion coefficients: Hydrogen in silicon | 5.8 | 87 | Citations (PDF) |
| 71 | Daset al. reply | 5.8 | 3 | Citations (PDF) |
| 72 | Generalized separable potentials for electronic-structure calculations | 2.4 | 289 | Citations (PDF) |
| 73 | Electronic structure and Schottky-barrier heights of (111)NiSi2/Si A- and B-type interfaces | 5.8 | 136 | Citations (PDF) |
| 74 | Electronic structure and properties ofNiSi2andCoSi2in the fluorite and adamantane structures | 2.4 | 107 | Citations (PDF) |
| 75 | Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: A comprehensive benchmark density functional study | 2.4 | 0 | Citations (PDF) |
| 76 | The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective | 1.8 | 0 | Citations (PDF) |
