Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2289 ◽

2008 ◽

Vol 46 (S1) ◽

pp. S45-S55 ◽

Author(s):

Jochen Autschbach ◽

Shaohui Zheng

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Localized Orbitals ◽

Functional Theory ◽

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Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

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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

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γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

Green Chemistry ◽

10.1039/d1gc00378j ◽

2021 ◽

Author(s):

Xinpeng Zhao ◽

Zhimin Zhou ◽

hu luo ◽

Yanfei Zhang ◽

Wang Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Lactic Acid ◽

Dft Calculations ◽

Acid Production ◽

Density Functional ◽

Lactic Acid Production ◽

Hydrothermal Conversion ◽

Functional Theory ◽

Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

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Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00979 ◽

2021 ◽

Vol 17 (2) ◽

pp. 826-840

Author(s):

Pablo A. Unzueta ◽

Chandler S. Greenwell ◽

Gregory J. O. Beran

Keyword(s):

Machine Learning ◽

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Functional Theory ◽

Nuclear Magnetic

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Physical genetics: Cross-breeding density functional theory and X-ray photoelectron spectroscopy to rationalize chemical shifts of binding energies in solid compounds

Solid State Sciences ◽

10.1016/j.solidstatesciences.2020.106359 ◽

2020 ◽

Vol 110 ◽

pp. 106359

Author(s):

Horst P. Beck ◽

Giuliano Moretti

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Chemical Shifts ◽

Binding Energies ◽

Breeding Density ◽

Functional Theory ◽

X Ray ◽

Cross Breeding ◽

Solid Compounds

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On the role of steric and exchange–correlation effects in halogenated complexes

New Journal of Chemistry ◽

10.1039/d1nj02581c ◽

2021 ◽

Author(s):

Mojtaba Alipour ◽

Parisa Fallahzadeh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Energy Partitioning ◽

Correlation Effects ◽

Functional Theory ◽

Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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Density functional theory study of graphene adhesion on WX 2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects

International Journal of Quantum Chemistry ◽

10.1002/qua.26871 ◽

2021 ◽

Author(s):

Akanksha Ashok Sangolkar ◽

Pooja ◽

Mohmmad Faizan ◽

Rubi Agrawal ◽

Ravinder Pawar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions

The Journal of Chemical Physics ◽

10.1063/1.3008062 ◽

2008 ◽

Vol 129 (21) ◽

pp. 214105 ◽

Author(s):

Dahlia A. Goldfeld ◽

Arteum D. Bochevarov ◽

Richard A. Friesner

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Localized Orbital ◽

Molecular Reactions

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Density Functional Theory Study on the Role of Ceria Addition in TixCe1–xO2 Adsorbents for Thiophene Adsorption

The Journal of Physical Chemistry C ◽

10.1021/jp2063996 ◽

2012 ◽

Vol 116 (5) ◽

pp. 3457-3466 ◽

Author(s):

Jiahua Guo ◽

Michael J. Janik ◽

Chunshan Song

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Pivotal Role of Water in Terminating Enzymatic Function: A Density Functional Theory Study of the Mechanism-Based Inactivation of Cytochromes P450

The Journal of Physical Chemistry B ◽

10.1021/jp302592d ◽

2012 ◽

Vol 116 (27) ◽

pp. 7787-7794 ◽

Author(s):

Hajime Hirao ◽

Zhi Hao Cheong ◽

Xiaoqing Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Cytochromes P450 ◽

Pivotal Role ◽

Density Functional Theory Study ◽

Functional Theory ◽

Enzymatic Function

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