Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

Correction for ‘Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation’ by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837–7845.

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Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23746f ◽

2012 ◽

Vol 14 (21) ◽

pp. 7837-7845 ◽

Cited By ~ 64

Author(s):

Tong Zhu ◽

Xiao He ◽

John Z. H. Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Calculation ◽

Implicit Solvation ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

Theory Calculation

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Density Functional Theory Calculation of29Si NMR Chemical Shifts of Organosiloxanes

The Journal of Physical Chemistry B ◽

10.1021/jp044385+ ◽

2005 ◽

Vol 109 (28) ◽

pp. 13605-13610 ◽

Cited By ~ 23

Author(s):

Thomas B. Casserly ◽

Karen K. Gleason

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

Theory Calculation

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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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Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Journal of Materials Chemistry C ◽

10.1039/d0tc04998k ◽

2021 ◽

Vol 9 (12) ◽

pp. 4316-4321

Author(s):

L.-B. Meng ◽

S. Ni ◽

Z. M. Zhang ◽

S. K. He ◽

W. M. Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dirac Cone ◽

Functional Theory ◽

Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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Excited state structural dynamics and Herzberg–Teller coupling of tetraphenylporphine explored via resonance Raman spectroscopy and density functional theory calculation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.10.054 ◽

2010 ◽

Vol 75 (5) ◽

pp. 1381-1387 ◽

Cited By ~ 6

Author(s):

Jun Xu ◽

Junmin Wan ◽

Yanying Zhao ◽

Miaoqiang Lv ◽

Xuming Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Excited State ◽

Structural Dynamics ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Theory Calculation

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Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(21)63823-8 ◽

2021 ◽

Vol 42 (10) ◽

pp. 1659-1666

Author(s):

Zhongjing Deng ◽

Xingqun Zheng ◽

Mingming Deng ◽

Li Li ◽

Li Jing ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Transition Metal ◽

Density Functional ◽

Hydrogen Oxidation ◽

Density Functional Theory Calculation ◽

Oxidation Reactions ◽

Functional Theory ◽

Single Atoms ◽

Theory Calculation

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Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study

Surface Science ◽

10.1016/j.susc.2021.121958 ◽

2021 ◽

pp. 121958

Author(s):

Naoki Shirahata ◽

Ryo Toyoshima ◽

Masaaki Yoshida ◽

Kohei Ueda ◽

Kazuhiko Mase ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Surface Oxide ◽

Functional Theory ◽

Ligand Effects ◽

Theory Calculation

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Density-functional theory calculation of magnetic properties of BiFeO3 and BiCrO3 under epitaxial strain

Journal of Applied Physics ◽

10.1063/5.0054979 ◽

2021 ◽

Vol 130 (10) ◽

pp. 104102

Author(s):

Michael R. Walden ◽

Cristian V. Ciobanu ◽

Geoff L. Brennecka

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Epitaxial Strain ◽

Theory Calculation

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Density functional theory calculation of electronic circular dichroism using London orbitals

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.008 ◽

2004 ◽

Vol 388 (1-3) ◽

pp. 110-119 ◽

Cited By ~ 98

Author(s):

Magdalena Pecul ◽

Kenneth Ruud ◽

Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Theory Calculation ◽

Circular Dichroïsm

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