A parallel strategy for density functional theory computations on accelerated nodes

Parallel Computing ◽

10.1016/j.parco.2020.102703 ◽

2020 ◽

Vol 100 ◽

pp. 102703

Author(s):

Massimiliano Lupo Pasini ◽

Bruno Turcksin ◽

Wenjun Ge ◽

Jean-Luc Fattebert

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Computations ◽

Parallel Strategy

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Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

Dalton Transactions ◽

10.1039/d1dt01890f ◽

2021 ◽

Author(s):

Rongrong Li ◽

Xinzheng Yang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Activation ◽

Pivalic Acid ◽

Activation Mechanism ◽

Functional Theory ◽

Density Functional Theory Computations ◽

Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

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Density Functional Theory Computations for Design of Salicylaldoxime Derivatives as Selective Reagents in Solvent Extraction of Copper

Transactions of the Indian Institute of Metals ◽

10.1007/s12666-015-0722-6 ◽

2015 ◽

Vol 69 (1) ◽

pp. 135-141 ◽

Author(s):

Vinay Jain ◽

Pradip ◽

Beena Rai

Keyword(s):

Density Functional Theory ◽

Solvent Extraction ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Computations

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The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade

Australian Journal of Chemistry ◽

10.1071/ch16504 ◽

2017 ◽

Vol 70 (4) ◽

pp. 362 ◽

Author(s):

Young J. Hong ◽

Dean J. Tantillo

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surface ◽

Density Functional ◽

Energy Surface ◽

Functional Theory ◽

Density Functional Theory Computations

An energetically viable (on the basis of results from density functional theory computations) pathway to the diterpene variediene is described. Only one of the three secondary carbocations along this pathway is predicted to be a minimum on the potential energy surface.

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A Facile Route to the Non-IPR Fullerene Sc3N@C68: Synthesis, Spectroscopic Characterization, and Density Functional Theory Computations (IPR=Isolated Pentagon Rule)

Chemistry - A European Journal ◽

10.1002/chem.200600261 ◽

2006 ◽

Vol 12 (30) ◽

pp. 7856-7863 ◽

Author(s):

Shangfeng Yang ◽

Martin Kalbac ◽

Alexey Popov ◽

Lothar Dunsch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Characterization ◽

Functional Theory ◽

Density Functional Theory Computations ◽

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Polymorphs of 4-isopropylbenzylidine thiophene-2-carbohydrazide: Crystal growth and density functional theory computations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.10.025 ◽

2017 ◽

Vol 1130 ◽

pp. 138-149 ◽

Author(s):

A. Rajavel ◽

A. Aditya Prasad ◽

T. Jeyakumar

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Computations

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Hybrid and gradient-corrected density functional theory computations of the cubane infrared and raman spectra

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04915-9 ◽

1997 ◽

Vol 394 (1) ◽

pp. 15-18 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Raman Spectra ◽

Density Functional ◽

Infrared And Raman Spectra ◽

Functional Theory ◽

Density Functional Theory Computations

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Study on the structure, vibrational analysis and molecular docking of fluorophenyl derivatives using FT-IR and density functional theory computations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.03.070 ◽

2018 ◽

Vol 1164 ◽

pp. 172-179 ◽

Author(s):

Abdul-Malek S. Al-Tamimi ◽

Y. Sheena Mary ◽

Hanan M. Hassan ◽

K.S. Resmi ◽

Ali A. El-Emam ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Ft Ir ◽

Density Functional Theory Computations

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Differential Pulse Voltammetric Determination of Anticancer Drug Regorafenib at a Carbon Paste Electrode: Electrochemical Study and Density Functional Theory Computations

Journal of Analytical Chemistry ◽

10.1134/s1061934820050032 ◽

2020 ◽

Vol 75 (5) ◽

pp. 691-700

Author(s):

Zeynep Aydoğmuş ◽

Serap Saglik Aslan ◽

Gülcemal Yildiz ◽

Ahmet Senocak

Keyword(s):

Density Functional Theory ◽

Anticancer Drug ◽

Carbon Paste Electrode ◽

Density Functional ◽

Differential Pulse ◽

Carbon Paste ◽

Functional Theory ◽

Density Functional Theory Computations ◽

Paste Electrode

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Hyperpolarizability, Hirshfeld, and density functional theory computations of a nonlinear optical picrate

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2015.1069477 ◽

2016 ◽

Vol 625 (1) ◽

pp. 238-252 ◽

Author(s):

R. Agilandeswari ◽

A. Aditya Prasad ◽

S. Sivaraman ◽

S. Kalainathan ◽

SP. Meenakshisundaram

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Nonlinear Optical ◽

Functional Theory ◽

Density Functional Theory Computations

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Prediction of195Pt NMR Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends

The Journal of Physical Chemistry A ◽

10.1021/jp992202r ◽

1999 ◽

Vol 103 (37) ◽

pp. 7535-7543 ◽

Author(s):

Thomas M. Gilbert ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Relativistic Effects ◽

Magnetic Coupling ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

Density Functional Theory Computations

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