Results 21 to 30 of about 15,459,849 (275)
Heterogeneous relational message passing networks for molecular dynamics simulations
npj Computational Materials, 2022 With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry,
Zun Wang +7 more
doaj +1 more source
Molecules, 2021 Knowledge of energy exchange rate constants in inelastic collisions is critically required for accurate characterization and simulation of several processes in gaseous environments, including planetary atmospheres, plasma, combustion, etc.
Qizhen Hong +5 more
doaj +1 more source
Molecules, 2023 Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. Present quantum chemical calculations of shielding and indirect spin-spin couplings permit modeling NMR spectra when small, isolated molecules are studied.
Karol Jackowski, Mateusz A. Słowiński
doaj +1 more source
Charge distribution functions for characterization of complex systems
Хімія, фізика та технологія поверхні, 2021 A set of characteristics calculated within the scope of quantum chemistry methods may be assigned to local ones changing from atom to atom in complex systems. Simple averaging of the related values gives rather poor characteristics of the systems because
V. M. Gun’ko
doaj +1 more source
A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters
Molecules, 2022 Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry.
Raúl Rodríguez-Segundo +2 more
doaj +1 more source
Computational Chemistry Column: Teaching ab initio Quantum Chemistry in a Networked Environment
CHIMIA, 1997 The World Wide Web (WWW, Web) has blossomed as an information distribution media in both the public and private sectors; the electronic-information technologies are also revolutionizing educational-program development and dissemination.
Peter Flükiger +3 more
doaj +2 more sources
Faster quantum chemistry simulation on fault-tolerant quantum computers
New Journal of Physics, 2012 Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab ...
N Cody Jones +6 more
doaj +1 more source
Machine learning electronic structure methods based on the one-electron reduced density matrix
Nature Communications, 2023 The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix.
Xuecheng Shao +3 more
doaj +1 more source
Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest
EPJ Web of Conferences, 2012 Quantum Chemistry methods offer powerful tools for the computation of various properties of molecules and nanoparticles or clusters such as structure, thermodynamics, infrared and electronic spectroscopy, in some cases on a routine basis.
Rapacioli M., Spiegelman F., Simon A.
doaj +1 more source
Differential and integral cross sections for the rotationally inelastic scattering of methyl radicals with H-2 and D-2 [PDF]
, 2014 Comparisons are presented of experimental and theoretical studies of the rotationally inelastic scattering of CD3 radicals with H-2 and D-2 collision partners at respective collision energies of 680 +/- 75 and 640 +/- 60 cm(-1).
Greaves, Stuart J. +11 more
core +1 more source