Results 21 to 30 of about 1,211,974 (260)

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Inorganics, 2017
Photoelectrochemistry is truly an interdisciplinary field; a natural nexus between chemistry and physics. In short, photoelectrochemistry can be divided into three sub-processes, namely (i) the creation of electron-hole pairs by light absorption; (ii ...
Anders Hellman, Baochang Wang
doaj   +1 more source

Ferroelectric Phase Transitions from First Principles [PDF]

, 1995
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of ``lattice Wannier
Rabe, K. M., Waghmare, U. V.
core   +3 more sources

Automating first-principles phase diagram calculations [PDF]

, 2002
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory,” where materials could be designed from first principles without relying on experimental input.
Ceder, G., van de Walle, A.
core   +1 more source

The First Principles of Standing

Columbia Journal of Race and Law, 2018
This Article examines the indeterminacy of standing doctrine by deconstructing recent desegregation, affirmative action, and racial profiling cases.
Christian B. Sundquist
doaj   +1 more source

Cumulene Molecular Wire Conductance from First Principles [PDF]

, 2010
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts.
A. Grigoriev, F. Innocenti, G. Wendin, J. Prasongkit, Rajeev Ahuja, S. Datta   +5 more
core   +2 more sources

Semiclassical Universe from First Principles

, 2004
Causal Dynamical Triangulations in four dimensions provide a background-independent definition of the sum over space-time geometries in nonperturbative quantum gravity.
Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Antoniadis, Dasgupta, Gibbons, Halliwell, Halliwell, Hartle, J. Ambjørn, J. Jurkiewicz, Linde, Newman, R. Loll, Rubakov, Teitelboim, Teitelboim, Vilenkin, Vilenkin, Vilenkin, Vilenkin, Weinberg   +25 more
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The first principles calculation of transport coefficients [PDF]

, 1998
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations.
Alfe`, Dario, Gillan, Michael J.
core   +2 more sources

Logos and Logoi in Plotinus. Their nature and Function [PDF]

SCHOLE, 2009
The universe is the result of a production that pertains not to craft, but to nature. This production does not involve either reasoning or concepts, but is the result of a power that acts on matter like an imprint.
Brisson, Luc
doaj  

Unfolding first-principles band structures

, 2010
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry.
Berlijn, Tom, Ku, Wei, Lee, Chi-Cheng
core   +1 more source

First-principles calculations on dislocations in MgO

Science and Technology of Advanced Materials
While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara, Tomohito Tsuru, Yu Kumagai   +2 more
doaj   +1 more source