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Perspective: Machine learning potentials for atomistic simulations
Free accessAmerican Institute of Physics | 2016| -
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
American Institute of Physics | 2014| -
Perspective: Fifty years of density-functional theory in chemical physics
Free accessAmerican Institute of Physics | 2014| -
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
American Institute of Physics | 2016| -
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
American Institute of Physics | 2015| -
The microfluidics of the eccrine sweat gland, including biomarker partitioning, transport, and biosensing implications
Free accessAmerican Institute of Physics | 2015| -
The metallization and superconductivity of dense hydrogen sulfide
American Institute of Physics | 2014| -
Perspective: Fundamental aspects of time-dependent density functional theory
Free accessAmerican Institute of Physics | 2016| -
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
American Institute of Physics | 2014| -
Perspective: Kohn-Sham density functional theory descending a staircase
Free accessAmerican Institute of Physics | 2016| -
Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity
Free accessAmerican Institute of Physics | 2016| -
Recreating blood-brain barrier physiology and structure on chip: A novel neurovascular microfluidic bioreactor
Free accessAmerican Institute of Physics | 2015| -
Long-range correlation energy calculated from coupled atomic response functions
American Institute of Physics | 2014| -
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
American Institute of Physics | 2016| -
The ab-initio density matrix renormalization group in practice
American Institute of Physics | 2015| -
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
Free accessAmerican Institute of Physics | 2016| -
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
American Institute of Physics | 2015| -
Perspective: Ultracold molecules and the dawn of cold controlled chemistry
Free accessAmerican Institute of Physics | 2016| -
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
American Institute of Physics | 2016| -
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
American Institute of Physics | 2014| -
Physical characterization of nanoparticle size and surface modification using particle scattering diffusometry
Free accessAmerican Institute of Physics | 2016| -
Structural anisotropy results in strain-tunable electronic and optical properties in monolayer GeX and SnX (X = S, Se, Te)
American Institute of Physics | 2016| -
Introducing improved structural properties and salt dependence into a coarse-grained model of DNA
American Institute of Physics | 2015| -
Perspective: Defining and quantifying the role of dynamics in enzyme catalysis
Free accessAmerican Institute of Physics | 2016| -
Communication: Fitting potential energy surfaces with fundamental invariant neural network
Free accessAmerican Institute of Physics | 2016| -
3D printed microfluidic devices with integrated valves
Free accessAmerican Institute of Physics | 2015| -
Electronic and thermoelectric properties of few-layer transition metal dichalcogenides
American Institute of Physics | 2014| -
Perspective: Sloppiness and emergent theories in physics, biology, and beyond
Free accessAmerican Institute of Physics | 2015| -
Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water
American Institute of Physics | 2016| -
Observation and characterization of the smallest borospherene, B28− and B28
American Institute of Physics | 2016| -
Electrode polarization vs. Maxwell-Wagner-Sillars interfacial polarization in dielectric spectra of materials: Characteristic frequencies and scaling laws
American Institute of Physics | 2015| -
Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growth
American Institute of Physics | 2014| -
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
American Institute of Physics | 2014| -
Biomechanical properties of red blood cells in health and disease towards microfluidics
Free accessAmerican Institute of Physics | 2014| -
Overview: Application of heterogeneous nucleation in grain-refining of metals
American Institute of Physics | 2016| -
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
American Institute of Physics | 2016| -
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
American Institute of Physics | 2016| -
Variational cross-validation of slow dynamical modes in molecular kinetics
American Institute of Physics | 2015| -
Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies
American Institute of Physics | 2016| -
An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions
American Institute of Physics | 2015|
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