Results 81 to 90 of about 297,991 (240)

Phase behavior of a confined nano-droplet in the grand-canonical ensemble: the reverse liquid-vapor transition

, 2009
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations.
Alejandre J, Frenkel D, Hansen J-P McDonald I R, Henderson D, Hill T L, James F Lutsko, Julien Laidet, Lutsko J F, Patrick Grosfils, Roth R   +9 more
core   +1 more source

Generalization of graph-based active learning relaxation strategies across materials

Machine Learning: Science and Technology
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of machine learning (
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R Kitchin, Rachel C Kurchin, Zachary W Ulissi   +8 more
doaj   +1 more source

Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study

مجلة بغداد للعلوم, 2016
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility.
Baghdad Science Journal
doaj   +1 more source

Time-dependent versus static quantum transport simulations beyond linear response

, 2011
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the transient ...
ChiYung Yam, GuanHua Chen, J. C. Cuevas, L. P. Kadanoff, Thomas A. Niehaus, Thomas Frauenheim, Xiao Zheng, Yong Wang   +7 more
core   +1 more source

Supercell Band Calculations and Correlation for High-𝑇𝐶 Copper Oxide Superconductors

Advances in Condensed Matter Physics, 2010
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-𝑇𝐶 copper oxides.
T. Jarlborg
doaj   +1 more source

Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in, and Corrections to, the TD-DFT Adiabatic Approximation

, 2015
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling representability questions ...
Casida, Mark E., Huix-Rotllant, Miquel
core   +2 more sources

Ising Superconductivity and Magnetism in NbSe_{2}

Physical Review X, 2020
Recent studies on superconductivity in NbSe_{2} have demonstrated a large anisotropy in the superconducting critical field when the material is reduced to a single monolayer.
Darshana Wickramaratne, Sergii Khmelevskyi, Daniel F. Agterberg, I. I. Mazin   +3 more
doaj   +1 more source

Understanding Diastereofacial Selection in Carbohydrate-Based Domino Cycloadditions: Semiempirical and DFT Calculations [PDF]

, 2000
Martı́n Ávalos, Reyes Babiano, José Bravo, Pedro Cintas, José L. Jiménez, Juan C. Palacios, María A. Silva   +6 more
openalex   +1 more source

Morphine studied by vibrational spectroscopy and DFT calculations

Journal of Raman Spectroscopy, 2011
AbstractMorphine is a highly potent opiate analgesic drug considered to be the prototypical opioid. It is metabolized in the body to morphine‐3‐O‐glucuronide, which is antagonistic to the analgesic effects of the drug. Other forms of morphine of biological activity are salts used in medical dosing.
Barańska, Małgorzata, Kaczor, Agnieszka   +1 more
openaire   +3 more sources

Diffusion, Excitons and Adsorptivity of H and He atoms on KBr (001) M-center Surface: DFT calculations [PDF]

, 2000
Kh.M. Eid
openalex   +1 more source