Stability and NMR Chemical Shift of Amorphous Precursors of Methane Hydrate: Insights from Dispersion-Corrected Density Functional Theory Calculations Combined with Machine Learning

Chemical Shift ◽

Methane Hydrate ◽

Density Functional ◽

Nmr Chemical Shift ◽

Towards Accurate 1H NMR Chemical Shift Predictions with Density Functional Theory

10.26226/morressier.616e5c2362ba8657678b1231 ◽

2021 ◽

Author(s):

Júlia Maria Aragon Alves ◽

Marcelo T. de Oliveira ◽

Braga Ataualpa ◽

Cristina A. Barboza

Keyword(s):

Chemical Shift ◽

1H Nmr ◽

Density Functional ◽

Nmr Chemical Shift ◽

Functional Theory ◽

1H Nmr Chemical Shift

11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules

ACS Omega ◽

10.1021/acsomega.9b01566 ◽

2019 ◽

Vol 4 (7) ◽

pp. 12385-12392 ◽

Cited By ~ 4

Author(s):

Peng Gao ◽

Xingyong Wang ◽

Zhenguo Huang ◽

Haibo Yu

Keyword(s):

Chemical Shift ◽

Density Functional ◽

Atomic Orbital ◽

Nmr Chemical Shift ◽

Functional Theory ◽

11B Nmr

Density functional theory study of 13C NMR chemical shift of chlorinated compounds

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2837 ◽

2012 ◽

Vol 50 (2) ◽

pp. 106-113 ◽

Cited By ~ 8

Author(s):

Songqing Li ◽

Wenfeng Zhou ◽

Haixiang Gao ◽

Zhiqiang Zhou

Keyword(s):

Chemical Shift ◽

13C Nmr ◽

Density Functional ◽

Density Functional Theory Study ◽

Nmr Chemical Shift ◽

Chlorinated Compounds ◽

Developing efficient small molecule acceptors with sp2‐hybridized nitrogen at different positions by density functional theory calculations, molecular dynamics simulations and machine learning

Chemistry - A European Journal ◽

10.1002/chem.202103712 ◽

2021 ◽

Author(s):

Asif Mahmood ◽

Ahmad Irfan ◽

Jin-Liang Wang

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Small Molecule ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations

Modeling NMR Chemical Shift: A Survey of Density Functional Theory Approaches for Calculating Tensor Properties

The Journal of Physical Chemistry A ◽

10.1021/jp0455780 ◽

2005 ◽

Vol 109 (6) ◽

pp. 1180-1187 ◽

Cited By ~ 51

Author(s):

Travis H. Sefzik ◽

Domenic Turco ◽

Robbie J. Iuliucci ◽

Julio C. Facelli

Keyword(s):

Chemical Shift ◽

Density Functional ◽

Nmr Chemical Shift ◽

Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00772 ◽

2017 ◽

Vol 13 (11) ◽

pp. 5798-5819 ◽

Cited By ~ 29

Author(s):

Mark A. Iron

Keyword(s):

Chemical Shift ◽

Long Range ◽

13C Nmr ◽

Density Functional ◽

Nmr Chemical Shift ◽

Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques

Physical Review B ◽

10.1103/physrevb.93.115104 ◽

2016 ◽

Vol 93 (11) ◽

Cited By ~ 123

Author(s):

Joohwi Lee ◽

Atsuto Seko ◽

Kazuki Shitara ◽

Keita Nakayama ◽

Isao Tanaka

Keyword(s):

Machine Learning ◽

Prediction Model ◽

Band Gap ◽

Density Functional ◽

Inorganic Compounds ◽

Machine Learning Techniques ◽

Functional Theory ◽

Learning Techniques

Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c00421 ◽

2020 ◽

Vol 124 (16) ◽

pp. 3109-3119 ◽

Cited By ~ 3

Author(s):

Sean T. Holmes ◽

Olivia G. Engl ◽

Matthew N. Srnec ◽

Jeffry D. Madura ◽

Rosalynn Quiñones ◽

...

Keyword(s):

Chemical Shift ◽

Density Functional ◽

Functional Theory ◽

Chemical Shift Tensors ◽

Nmr Crystallography

Toward a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

ACS Catalysis ◽

10.1021/acscatal.9b02416 ◽

2019 ◽

Vol 9 (9) ◽

pp. 7651-7659 ◽

Cited By ~ 24

Author(s):

Seoin Back ◽

Kevin Tran ◽

Zachary W. Ulissi

Keyword(s):

Machine Learning ◽

Oxygen Evolution ◽

Density Functional ◽

Active Oxygen ◽

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

Physical Review B ◽

10.1103/physrevb.89.054303 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 138

Author(s):

Atsuto Seko ◽

Tomoya Maekawa ◽

Koji Tsuda ◽

Isao Tanaka

Keyword(s):

Machine Learning ◽

Density Functional ◽

Functional Theory ◽

Melting Temperatures ◽

Binary Component