Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.

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http://www.wikidata.org/entity/Q40295616
Extensions and applications of the A24 data set of accurate interaction energies.Nanoscale π-π stacked molecules are bound by collective charge fluctuationsBias cancellation in one-determinant fixed-node diffusion Monte Carlo: Insights from fermionic occupation numbers.Accurate barrier heights using diffusion Monte Carlo.Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy.Communication: a Jastrow factor coupled cluster theory for weak and strong electron correlation.Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo.Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.Properties of reactive oxygen species by quantum Monte Carlo.Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method.Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene.A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions.Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase.Molecular to Atomic Phase Transition in Hydrogen under High PressureFirst-principles modeling of molecular crystals: structures and stabilities, temperature and pressureChallenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron
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Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.

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http://www.wikidata.org/entity/Q40295616
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2013 nî lūn-bûn
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2013年の論文
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2013年論文
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2013年論文
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2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
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2013年论文
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2013年论文
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name
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.
@en
type
label
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.
@en
prefLabel
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.
@en
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy.
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P5875
P698