Results 31 to 40 of about 174,741 (346)

Ultra-large-scale ab initio quantum chemical computation of bio-molecular systems: The case of spike protein of SARS-CoV-2 virus

Computational and Structural Biotechnology Journal, 2021
The COVID-19 pandemic poses a severe threat to human health with an unprecedented social and economic disruption. Spike (S) glycoprotein of the SARS-CoV-2 virus is pivotal in understanding the virus anatomy, since it initiates the first contact with the ...
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik   +3 more
doaj   +1 more source

Probing dipole-forbidden autoionizing states by isolated attosecond pulses [PDF]

, 2014
We propose a general technique to retrieve the information of dipole-forbidden resonances in the autoionizing region. In the simulation, a helium atom is pumped by an isolated attosecond pulse in the extreme ultraviolet (EUV) combined with a few ...
Chu, Wei-Chun, Lin, C. D., Morishita, Toru   +2 more
core   +2 more sources

STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS

Indonesian Journal of Chemistry, 2010
Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations.
Ponco Iswanto, Ria Armunanto, Harno D. Pranowo   +2 more
doaj   +1 more source

A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --

, 2009
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T. Hoshi, Y.
A. Ishii, Ancilotto, Car, Feenstra, Feenstra, Geshi, Hoshi, Hoshi, Hoshi, Hoshi, Hoshi, Hoshi, Hoshi, Hoshi, Hoshi, Huang, Iguchi, Inami, Irifune, Kermode, Kondo, Kresse, Kresse, M. Tanikawa, Pandey, Pérez, Rohlfing, Shinaoka, Spence, Stroscio, T. Hoshi, Takayama, Takayama, Yamamoto   +33 more
core   +1 more source

Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum [PDF]

, 2002
This manuscript explores the apparent discrepancy between experimental data and theoretical calculations of the lattice resistance of bcc tantalum. We present the first results for the temperature dependence of the Peierls stress in this system and the ...
A.K. Head, A.M. Cuitino, A.N. Stroh, Alejandro Strachan, C. Woodward, C. Woodward, C. Woodward, D. E. Segall, D.M. Ceperley, D.S. Segall, G. Wang, G.J. Ackland, J.A. Moriarty, J.E. Sinclair, J.P. Perdew, J.R.K. Bigger, K. Ito, K. Kimura, L. Kleinman, L. Stainier, L.H. Yang, M. Parinello, M. Tang, M.C. Payne, M.S. Duesbery, M.S. Duesbery, M.W. Finnis, N. Lehto, S. Ismail-Beigi, S. Marklund, S. Rao, S. Rao, Sohrab Ismail-Beigi, Sohrab Ismail-Beigi, Sohrab Ismail-Beigi, T. A. Arias, T.A. Arias, T.A. Arias, T.E. Mitchell, V. Vitek, V.J. Shenoy, V.V. Bulatov, V.V. Bulatov, W. Sigle, W. Wasserbach, W. Xu, W. Xu, W.G. Hoover, William A. Goddard   +48 more
core   +1 more source

Towards the ground state of molecules via diffusion Monte Carlo on neural networks

Nature Communications, 2023
An accurate ab initio calculation of molecules is fundamental to chemical and physical sciences. Here, the authors integrate a neural-network wavefunction into the fixed-node diffusion Monte Carlo, resulting in accurate calculations of a diverse range of
Weiluo Ren, Weizhong Fu, Xiaojie Wu, Ji Chen   +3 more
doaj   +1 more source

Ab Initio Calculations on Uracil−Water

The Journal of Physical Chemistry A, 1999
The potential energy surface for the interaction of uracil with one water molecule is investigated using ab initio techniques. The structures of four cyclic minima, as well as two transition-state structures, have been determined using second-order Moller−Plesset perturbation theory (MP2) and the interaction-optimized DZPi basis set.
van Mourik, T, Price, S, Clary, D
openaire   +2 more sources

The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations

Optical Materials: X, 2022
The normal spinels (Mg, Zn)Al2O4 doped with transition metal (TM) ions Cr3+/Co2+ are versatile materials with important electronic, optical and spectral properties.
E-L. Andreici Etimie, N.M. Avram, M.G. Brik   +2 more
doaj   +1 more source

The vibrational dynamics of vitreous silica: Classical force fields vs. first-principles

, 2002
We compare the vibrational properties of model SiO_2 glasses generated by molecular-dynamics simulations using the effective force field of van Beest et al. (BKS) with those obtained when the BKS structure is relaxed using an ab initio calculation in the
CPMD Version 3.3, Guillot B., Jin W., M Benoit, Pasquarello A., Taraskin S. N., W Kob   +6 more
core   +1 more source

Wavevector-dependent optical properties from wavevector-independent proper conductivity tensor

, 2020
We discuss the calculation of the refractive index by means of the ab initio scalar dielectric function and point out its inherent limitations. To overcome these, we start from the recently proposed fundamental, microscopic wave equation in materials in ...
Giulio A.H. Schober, Jens Kortus, Nebahat Bulut, René Wirnata, Ronald Starke   +4 more
core   +1 more source