Results 21 to 30 of about 174,741 (346)

Thermodynamic stability of Fe/O solid solution at inner-core conditions [PDF]

, 2000
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations.
Alfè, Alfè, Alfè, Alfè, Alfè, Birch, Cohen, D. Alfè, de Wijs, de Wijs, Dubrovskiy, Fang, Fei, Frenkel, G. D. Price, Jephcoat, Kresse, Kresse, M. J. Gillan, Perdew, Poirier, Ringwood, Sherman, Stixrude, Stixrude, Söderlind, Vanderbilt, Vočadlo, Vočadlo   +28 more
core   +2 more sources

Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform

Biomimetics, 2017
A detailed computational investigation of the 5,6-dihydroxyindole (DHI)-based porphyrin-type tetramer first described by Kaxiras as a theoretical structural model for eumelanin biopolymers is reported herein, with a view to predicting the technological ...
Orlando Crescenzi, Marco d’Ischia, Alessandra Napolitano   +2 more
doaj   +1 more source

Many-Body and Single-Body Low-Energy Elastic Positron Scattering by Beryllium Atoms: From Ab Initio to Semiempirical Approaches

Atoms, 2023
Positron scattering by beryllium atoms in the low-energy range (≤4.0 eV) was studied within ab initio and semiempirical frameworks. When interpreting the static dipole polarizability and the scattering length as representative quantities of the target ...
Marcos V. Barp, Wagner Tenfen, Felipe Arretche   +2 more
doaj   +1 more source

Ab initio calculation of the KRb dipole moments [PDF]

, 2003
The relativistic configuration interaction valence bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation.
A. Derevianko, A. Yiannopoulou, A.J. Ross, B. Bussery, B. Damski, C. Amiot, D. Jaksch, D.M. Whisnant, E. Tiesinga, H. Pu, H. Wang, K. Góral, L. Santos, M. Marinescu, N. Okada, P. S. Julienne, S. Giovanazzi, S. Kasahara, S. Kotochigova, S. Rousseau, S. Yi, S.H. Patil, S.J. Park, T. Leininger   +23 more
core   +1 more source

Towards an ab initio calculation of elemental thermocouple output

International Journal of Metrology and Quality Engineering, 2016
A simple model is presented for the calculation of the temperature dependence of the thermopower of metals on an ab initio basis, which includes an accurate calculation of the electronic density of states.
Pearce Jonathan V.
doaj   +1 more source

Atomistic mechanism of nucleation and growth of a face-centered orthogonal phase in small-sized single-crystalline Mo

Materials Research Letters, 2020
Phase transformation is an important deformation and blunting mechanism at the crack tip of body-centered cubic (BCC) metals. The BCC-to-face-centered orthogonal (FCO) transformation was only predicted by ab initio calculations.
Yan Lu, Shiduo Sun, Yongpan Zeng, Qingsong Deng, Yanhui Chen, Yangzhong Li, Xiaoyan Li, Lihua Wang, Xiaodong Han   +8 more
doaj   +1 more source

In-plane Fermi surface mapping of ZrSiS and HfSiS by de Haas-van Alphen oscillations

SciPost Physics Proceedings, 2023
We have conducted a comprehensive experimental investigation of the in-plane de Haas van Alphen quantum oscillations in ZrSiS and HfSiS and compared the results to the ab-initio calculations.
Bruno Gudac, Mihovil Bosnar, Filip Orbanić, Trpimir Ivšić, Ivan Kokanović, Mario Novak
doaj   +1 more source

Cloração do anisol, tolueno e nitrobenzeno com ácido tricloroisocianúrico (ATCI): aspectos computacionais sobre a reatividade e regiosseletividade Chlorination of anisole, toluene and nitrobenzene using trichloroisocyanuric acid (tica): computational issues on reactivity and regioselectivity

Química Nova, 2009
We present in this educational article a theoretical analysis based on DFT/B3LYP 6-311++G (d,p) and ab initio MP2/6-311++G(d,p) computational calculation about the reactivity and the regioselectivity on the chlorination reaction of anisole, toluene and ...
Mário L. A. A. Vasconcellos, Cláudio G. Lima Junior   +1 more
doaj   +1 more source

ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server

Journal of Chemistry, 2013
The suitable computation of accurate atomic charges for the GROMACS topology *.itp files of small molecules, generated in the PRODRG server, has been a tricky task nowadays because it does not calculate atomic charges using an ab initio method.
Diogo de Jesus Medeiros, Wilian Augusto Cortopassi, Tanos Celmar Costa França, André Silva Pimentel   +3 more
doaj   +1 more source

GAS PHASE STRUCTURE AND STABILITY OF COMPLEX FORMED BY H₂O, NH₃, H₂S AND THEIR METHYL DERIVATIVES WITH THE CATION CO²⁺

Indonesian Journal of Chemistry, 2010
Ab initio molecular orbital calculations at the Hartree-Fock-Self Consistent Field (HF-SCF) have been performed in order to determine the structure and gas phase energies of complex formed by the Lewis bases of H2O, NH3, H2S and their methyl derivatives ...
Cahyorini Kusumawardani
doaj   +1 more source