Results 11 to 20 of about 379,294 (295)
Accurate evaluation of combustion enthalpy by ab-intio computations
Scientific Reports, 2022 Accurate evaluation of combustion enthalpy is of high scientific and industrial importance. Although ab-initio computation of the heat of reactions is one of the promising and well-established approaches in computational chemistry, reliable and precise ...
Amin Alibakhshi, Lars V. Schäfer
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Ab initio quantum models for thin-film x-ray cavity QED
Physical Review Research, 2020 We develop two ab initio quantum approaches to thin-film x-ray cavity quantum electrodynamics with spectrally narrow x-ray resonances, such as those provided by Mössbauer nuclei.
Dominik Lentrodt +3 more
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Ab initio artificial intelligence: Future research of Materials Genome Initiative
Materials Genome Engineering Advances, 2023 The marriage of artificial intelligence (AI) and Materials Genome Initiative (MGI) could profoundly change the landscape of modern materials research, leading to a new paradigm of data‐driven and AI‐driven materials discovery.
He Li, Yong Xu, Wenhui Duan
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Scientific Reports, 2023 One of the fundamental quantities in dynamics of the liquid state, the adiabatic speed of sound $$c_s$$ c s , is extremely difficult to predict from computer simulations, especially in ab initio simulations.
Taras Bryk +2 more
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Evaluating high-throughput ab initio gene finders to discover proteins encoded in eukaryotic pathogen genomes missed by laboratory techniques. [PDF]
PLoS ONE, 2012 Next generation sequencing technology is advancing genome sequencing at an unprecedented level. By unravelling the code within a pathogen's genome, every possible protein (prior to post-translational modifications) can theoretically be discovered ...
Stephen J Goodswen +2 more
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Use of the group theory for classification of electronic states of acetylene [PDF]
Journal of the Serbian Chemical Society, 2003 The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations.
MILJENKO PERIC, STANKA JEROSIMIC
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Raman spectra of BN-nanotubes: Ab-initio and bond-polarizability model calculations [PDF]
, 2005 We present it ab-initio calculations of the non-resonant Raman spectra of zigzag and armchair BN nanotubes. In comparison, we implement a generalized bond-polarizability model where the parameters are extracted from first-principles calculations of the ...
Lazzeri, Michele +3 more
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Ab Initio Direct Dynamics [PDF]
Accounts of Chemical Research, 2021 The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to ...
openaire +2 more sources
A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
Frontiers in Chemistry, 2018 A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins.
Mingyuan Xu +6 more
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Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve [PDF]
, 2001 {\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and temperatures relevant to
A. Laio +50 more
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