Results 191 to 200 of about 926,631 (217)

The Role of Salt Tectonics in the 2021 Central Adriatic Seismic Sequence

Earth and Space Science, Volume 12, Issue 5, May 2025.
Abstract On 27 March 2021 a 3‐months lasting seismic sequence struck the Central Adriatic Basin that is part of the Adria plate, a relatively undeformed plate since recent times. Analyzing the waveform data acquired by the Italian and Croatian seismic networks, we computed the location parameters of 160 earthquakes and the focal mechanisms of the Mw 5 ...
F. Di Luccio, M. Palano, L. Scognamiglio, A. Marchetti, I. Dasović, M. Mustać, F. Magnoni, P. Artale Harris, E. Casarotti, A. Polonia, L. Gasperini, A. Dannowski, H. Kopp   +12 more
wiley   +1 more source

Probabilistic seismic damage assessment for partition walls based on a multi‐spring numerical model incorporating uncertainties

Computer-Aided Civil and Infrastructure Engineering, Volume 40, Issue 12, Page 1733-1749, 9 May 2025.
Abstract To overcome the limitations of fragility analysis in the assessment of partition walls, specifically data shortage, general uncertainties, and subjective criteria, this study proposes a probabilistic method to evaluate seismic damage of partition walls.
Jiantao Huang, Masahiro Kurata
wiley   +1 more source

IMPACT‐4CCS: Integrated Modeling and Prediction Using Ab Initio and Trained Potentials for Collision Cross Sections

Journal of Computational Chemistry, Volume 46, Issue 11, April 30, 2025.
For CCS calculations, the molecule is converted from a graph (a) to a structure (b), and the structure is then formed into the adduct (c), by typically deprotonation or protonation. Next, a series of conformers for the adduct is generated (d). Lastly, the trajectory method (e) calculates the CCS in this work.
Carson Farmer, Hector Medina
wiley   +1 more source

Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding‐Based/Molecular Mechanics in Periodic Boundary Conditions

Journal of Computational Chemistry, Volume 46, Issue 11, April 30, 2025.
ABSTRACT Electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) methods in periodic boundary conditions (PBC) can successfully describe the condensed phase reactivity of a fragment treated at the QM level with an atomistic description of an electrostatic environment treated at the MM level.
Simone Bonfrate, Woojin Park, Dulce Trejo‐Zamora, Nicolas Ferré, Cheol Ho Choi, Miquel Huix‐Rotllant   +5 more
wiley   +1 more source

Substrates (Acyl‐CoA and Diacylglycerol) Entry and Products (CoA and Triacylglycerol) Egress Pathways in DGAT1

Journal of Computational Chemistry, Volume 46, Issue 11, April 30, 2025.
Two distinct substrate pathways of diacylglycerol O‐transferase 1 (DGAT1) were investigated using molecular dynamics simulation. The study revealed that each substrate preferentially utilizes a different segment of the protein complex as its primary entry route into the reaction chamber.
Hwayoung Lee, Wonpil Im
wiley   +1 more source

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Noncovalent Interactions by Quantum Monte Carlo

Chemical Reviews, 2016
Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions.
Petr Jurečka, Matúš Dubecký, Lubos Mitas   +2 more
openaire   +4 more sources

Quantum Monte Carlo [PDF]

Science, 1986
An outline of a random walk computational method for solving the Schrödinger equation for many interacting particles is given, together with a survey of results achieved so far and of applications that remain to be explored. Monte Carlo simulations can be used to calculate accurately the bulk properties of the light elements hydrogen, helium, and ...
David M. Ceperley, Berni J. Alder
openaire   +2 more sources

Quantum-enhanced Markov chain Monte Carlo

Nature, 2022
A quantum algorithm is introduced that performs Markov chain Monte Carlo to sample from the Boltzmann distribution of Ising models, demonstrating, through experiments and simulations, a polynomial speedup compared with classical alternatives.
David Layden, G. Mazzola, R. Mishmash, M. Motta, P. Wocjan, Jin-Sung Kim, S. Sheldon   +6 more
semanticscholar   +1 more source

Quantum Monte Carlo [PDF]

Current Opinion in Solid State and Materials Science, 1997
Abstract Progress has been made in the development and applications of quantum Monte Carlo methods for calculations of many-body systems over the past year. Significant advances in methodology, such as new forms of trial wave functions, improved calculations of periodical systems and algorithm developments, have been commented upon, as have ...
openaire   +1 more source

Rydberg states with quantum Monte Carlo

The Journal of Chemical Physics, 2006
Calculations on Rydberg states are performed using quantum Monte Carlo methods. Excitation energies and singlet-triplet splittings are calculated for two model systems, the carbon atom (P3 and P1) and carbon monoxide (Σ1 and Σ3). Kohn-Sham wave functions constructed from open-shell localized Hartree-Fock orbitals are used as trial and guide functions ...
Bande A, Luchow A, Della Sala F, Gorling A   +3 more
openaire   +5 more sources