Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Item
http://www.wikidata.org/entity/Q36367823
Rotational Spectroscopy Probes Water Flipping by Full Fluorination of Benzene.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.Molecular dynamics investigation of water-exchange reactions on lanthanide ions in water/1-ethyl-3-methylimidazolium trifluoromethylsufate ([EMIm][OTf]).Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts.Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD.CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses.A note on the accuracy of KS-DFT densities.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Are dispersion corrections accurate outside equilibrium? A case study on benzene.Many-body effect determines the selectivity for Ca and Mg in proteinsClassical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with MgUnraveling substituent effects on the glass transition temperatures of biorenewable polyestersTowards exact molecular dynamics simulations with machine-learned force fields
P2860

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Item
http://www.wikidata.org/entity/Q36367823
description
2017 nî lūn-bûn
@nan
2017年の論文
@ja
2017年学术文章
@wuu
2017年学术文章
@zh-cn
2017年学术文章
@zh-hans
2017年学术文章
@zh-my
2017年学术文章
@zh-sg
2017年學術文章
@yue
2017年學術文章
@zh
2017年學術文章
@zh-hant
name
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@ast
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@en
type
label
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@ast
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@en
prefLabel
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@ast
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@en
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P698
P921
P356
P1433
P1476
Psi4 1.1: An Open-Source Elect ...... braries, and Interoperability.
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P698
P921