Search Results - "Sokól, A"

Risk-Based Methodology for Pre-Evaluation of Environmental Technologies for Sustainable Revitalization of Post-Industrial Sites by Sokol, Wlodzimierz A

“…Revitalization of post-industrial sites is a challenge. Holistic approaches based on integrated regional environmental management are necessary to prevent…”
Get full text

ChemShell-a modular software package for QM/MM simulations by Metz, Sebastian, Kästner, Johannes, Sokol, Alexey A., Keal, Thomas W., Sherwood, Paul

“…ChemShell is a modular computational chemistry package with a particular focus on hybrid quantum mechanical/molecular mechanical (QM/MM) simulations. A core…”
Get full text

Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals by Buckeridge, J, Catlow, C R A, Scanlon, D O, Keal, T W, Sherwood, P, Miskufova, M, Walsh, A, Woodley, S M, Sokol, A A

“…We report accurate energetics of defects introduced in GaN on doping with divalent metals, focusing on the technologically important case of Mg doping, using a…”
Get full text

Tropical Cirrus Are Highly Sensitive to Ice Microphysics Within a Nudged Global Storm‐Resolving Model by Atlas, R. L., Bretherton, C. S., Sokol, A. B., Blossey, P. N., Khairoutdinov, M. F.

“…Cirrus dominate the longwave radiative budget of the tropics. For the first time, the variability in cirrus properties and longwave cloud radiative effects…”
Get full text

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination by Buckeridge, John, Butler, Keith T, Catlow, C. Richard A, Logsdail, Andrew J, Scanlon, David O, Shevlin, Stephen A, Woodley, Scott M, Sokol, Alexey A, Walsh, Aron

“…We report that the valence and conduction band energies of TiO2 can be tuned over a 4 eV range by varying the local coordination environments of Ti and O. We…”
Get full text

Dynamical response and instability in ceria under lattice expansion by Buckeridge, J., Scanlon, D. O., Walsh, A., Catlow, C. R. A., Sokol, A. A.

“…We present results of density functional theory calculations on the phonon dispersion and elastic constants of bulk ceria (CeO[sub 2]) as a function of…”
Get full text

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity by Walsh, Aron, Sokol, Alexey A, Buckeridge, John, Scanlon, David O, Catlow, C. Richard A

Get full text

Degassing Mechanisms of Kimberlite Magma at Its Initial Ascent: Experimental Data at 5.5 and 3.0 GPa by Kruk, A. N., Sokol, A. G.

“…— The mechanisms of kimberlite magma effervescence were experimentally studied for the first time with the use of kimberlite-like melts, which are formed by…”
Get full text

The Robustness of Synthetic Observations in Producing Observed Core Properties: Predictions for the TolTEC Clouds to Cores Legacy Survey by Betti, S. K., Gutermuth, R., Offner, S., Wilson, G., Sokol, A., Pokhrel, R.

“…We use hydrodynamical simulations of star-forming gas with stellar feedback and sink particles—proxies for young stellar objects (YSOs)—to produce and analyze…”
Get full text

Content of polyphenols in coloured and yellow fleshed potatoes during dices processing by Rytel, E., Tajner-Czopek, A., Kita, A., Aniołowska, M., Kucharska, A.Z., Sokół-Łętowska, A., Hamouz, K.

“…•Coloured potatoes contained 3-times higher of total phenolic content than yellow-fleshed.•The predominating phenolic acids in potato were chlorogenic acid and…”
Get full text

Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN by Xie, Zijuan, Sui, Yu, Buckeridge, John, Sokol, Alexey A., Keal, Thomas W., Walsh, Aron

“…Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (ON) and the gallium vacancy (VGa) to…”
Get full text

Trace-element mobility in pelite-derived supercritical fluid-melt at subduction-zone conditions by Sokol, A. G., Kozmenko, O. A., Kruk, A. N., Skuzovatov, S. Y., Kiseleva, D. V.

“…The mobility of trace elements in supercritical fluid-melt derived from pelite rich in volatiles has been studied experimentally at pressures from 3.0 to 7.8…”
Get full text

Advances in computational studies of energy materials by Catlow, C. R. A., Guo, Z. X., Miskufova, M., Shevlin, S. A., Smith, A. G. H., Sokol, A. A., Walsh, A., Wilson, D. J., Woodley, S. M.

“…We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen…”
Get full text

Erratum to: Stability of Carbonates during Subduction: Influence of the Dehydration Regime of Chlorine-Bearing Metapelite by Sokol, A. G., Kruk, A. N., Palyanov, Yu. N.

“…An Erratum to this paper has been published: https://doi.org/10.1134/S1028334X23050185…”
Get full text

Stability of Carbonates during Subduction: Influence of the Dehydration Regime of Chlorine-Bearing Metapelite by Sokol, A. G., Kruk, A. N., Palyanov, Yu. N.

“…It was shown that, at a pressure of 3.0, 5.5, and 7.8 GPa and a temperature of 750–1030°C, a set of reactions occurred in carbonate and Cl-bearing pelite that…”
Get full text

Dissolution of Peridotite in a Volatile-Rich Carbonate Melt as a Mechanism of the Formation of Kimberlite-like Melts (Experimental Constraints) by Sokol, A. G., Kruk, A. N., Persikov, E. S.

“…In the experiments at 3.0–6.3 GPa and 1200–1350°C, it is found that under P – T parameters close to the conditions in ascending kimberlite magma, the carbonate…”
Get full text

Electronic Cigarette Use During Preconception and/or Pregnancy: Prevalence, Characteristics, and Concurrent Mental Health Conditions by Rollins, L G, Sokol, Natasha A, McCallum, Meaghan, England, Lucinda, Matteson, Kristen, Werner, Erika, Stroud, Laura R

“…Electronic cigarettes (e-cigarettes) are increasing in popularity in the United States. Prior prevalence estimates of e-cigarette use in pregnancy range from…”
Get more information

Composition of primary kimberlite magma: constraints from melting and diamond dissolution experiments by Sokol, A. G., Khokhryakov, A. F., Palyanov, Yu. N.

“…Experiments are applied to constrain the composition of primary kimberlitic magmas which were in equilibrium with lithospheric peridotite and could resorb the…”
Get full text

Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides by Logsdail, Andrew J., Scanlon, David O., Catlow, C. Richard A., Sokol, Alexey A.

“…The position of the band edges of a material plays a key role in determining the properties for a range of applications, but fundamental band bending is an…”
Get full text

Boosting the output power of large-aperture lasers by breaking their circular symmetry by Brejnak, A., Gębski, M., Sokół, A. K., Marciniak, M., Wasiak, M., Muszalski, J., Lott, J. A., Fischer, I., Czyszanowski, T.

“…Breaking the spatial symmetry in optical systems has become a key approach to the study of nonlinear dynamics, wave chaos, and non-Hermitian physics. Moreover,…”
Get full text