Local Order in Fully Deuterated LiquidN-Methylacetamide (C3D7NO) As Studied by Neutron Diffraction and Density-Functional Theory Calculations

Sahbi Trabelsi; Salah Nasr; Mohamed Bahri; Marie-Claire Bellissent-Funel

doi:10.1021/jp061677x

Local Order in Fully Deuterated LiquidN-Methylacetamide (C3D7NO) As Studied by Neutron Diffraction and Density-Functional Theory Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp061677x ◽

2006 ◽

Vol 110 (49) ◽

pp. 25021-25025 ◽

Cited By ~ 6

Author(s):

Sahbi Trabelsi ◽

Salah Nasr ◽

Mohamed Bahri ◽

Marie-Claire Bellissent-Funel

Keyword(s):

Density Functional Theory ◽

Neutron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Local Order ◽

Functional Theory

Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c00485 ◽

2021 ◽

Vol 60 (8) ◽

pp. 6016-6026

Author(s):

Aydar Rakhmatullin ◽

Maxim S. Molokeev ◽

Graham King ◽

Ilya B. Polovov ◽

Konstantin V. Maksimtsev ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Neutron Diffraction ◽

Solid State Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

X Ray

Unveiling the electrochemical mechanisms of Li2Fe(SO4)2 polymorphs by neutron diffraction and density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02175a ◽

2016 ◽

Vol 18 (21) ◽

pp. 14509-14519 ◽

Cited By ~ 12

Author(s):

Laura Lander ◽

Marine Reynaud ◽

Javier Carrasco ◽

Nebil A. Katcho ◽

Christophe Bellin ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Unit Cell ◽

Functional Theory ◽

Electrochemically Active ◽

Difference Fourier

The structure of electrochemically active Li1.5Fe(SO4)2 with difference Fourier maps highlighting the two lithium positions, which are also represented in the unit cell.

Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.8b02683 ◽

2018 ◽

Vol 57 (24) ◽

pp. 15350-15360 ◽

Cited By ~ 2

Author(s):

Laura Martel ◽

Elisa Capelli ◽

Monique Body ◽

Marco Klipfel ◽

Ondrej Beneš ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Magic Angle Spinning ◽

Magic Angle ◽

Functional Theory ◽

Combined Use ◽

Angle Spinning ◽

Insight Into

Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [NiII{NiII(CH3OH)3}8(μ-CN)30{WV(CN)3}6]·15CH3OH by polarised neutron diffraction and density functional theory calculations

Inorganica Chimica Acta ◽

10.1016/j.ica.2008.03.078 ◽

2008 ◽

Vol 361 (12-13) ◽

pp. 3609-3615 ◽

Cited By ~ 7

Author(s):

Béatrice Gillon ◽

Joulia Larionova ◽

Eliseo Ruiz ◽

Quitterie Nau ◽

Antoine Goujon ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Diffraction ◽

High Spin ◽

Ground State ◽

Density Functional ◽

Theoretical Study ◽

Density Functional Theory Calculations ◽

Molecular Cluster ◽

Functional Theory ◽

Spin Ground State

Local order of orthorhombic weberite-type Y3TaO7 as determined by neutron total scattering and density functional theory calculations✰

Acta Materialia ◽

10.1016/j.actamat.2020.07.005 ◽

2020 ◽

Vol 196 ◽

pp. 704-709 ◽

Cited By ~ 1

Author(s):

Igor M. Gussev ◽

Eric C. O'Quinn ◽

Gianguido Baldinozzi ◽

Jörg Neuefeind ◽

Rodney C. Ewing ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Local Order ◽

Functional Theory ◽

Total Scattering ◽

Neutron Total Scattering

A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Joint Study

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Cited By ~ 3

Author(s):

Wojciech Grochala

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition Element ◽

Density Functional Theory Calculations ◽

Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

npj Computational Materials ◽

10.1038/s41524-021-00517-5 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Chih-Chuen Lin ◽

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

System Size ◽

Real Space ◽

Functional Theory ◽

Reduced Order ◽

Separable Approximation ◽

Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Benchmark density functional theory calculations of 13 C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z‐S

International Journal of Quantum Chemistry ◽

10.1002/qua.26639 ◽

2021 ◽

Author(s):

Valentin A. Semenov ◽

Leonid B. Krivdin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

C Nmr ◽

Antimalarial Compounds

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...