Density Functional Theory-Based Quantum Rationalization of Flavones From Oroxylum indicum, their Correlation with Redox Effect, Molecular Interaction Studies and Osmotic Hemolysis

Current Science ◽

10.18520/cs/v115/i11/2085-2094 ◽

2018 ◽

Vol 115 (11) ◽

pp. 2085

Author(s):

Nusrat Masood ◽

Akhilesh Kumar Yadav ◽

Naresh Kumar ◽

Madan Mohan Gupta ◽

Suaib Luqman

Keyword(s):

Density Functional Theory ◽

Molecular Interaction ◽

Density Functional ◽

Functional Theory ◽

Osmotic Hemolysis ◽

Oroxylum Indicum ◽

Interaction Studies

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Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2

The Journal of Chemical Physics ◽

10.1063/1.2429062 ◽

2007 ◽

Vol 126 (3) ◽

pp. 034313 ◽

Author(s):

Friedrich Grein

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Functional Theory ◽

Interaction Studies

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The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2020.12.052 ◽

2021 ◽

Vol 168 ◽

pp. 339-349

Author(s):

Parsaoran Siahaan ◽

Nurwarrohman Andre Sasongko ◽

Retno Ariadi Lusiana ◽

Vivitri Dewi Prasasty ◽

Muhamad Abdulkadir Martoprawiro

Keyword(s):

Density Functional Theory ◽

Molecular Interaction ◽

Density Functional ◽

Functional Theory

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Molecular Dynamics, Density Functional Theory, Pharmacophore Modeling, Molecular Interaction Fields and ADME/Tox Investigation of Novel Bioactive Compounds Interacting with CDK2 Surfaces

Current Physical Chemistry ◽

10.2174/18779468113036660017 ◽

2014 ◽

Vol 4 (1) ◽

pp. 94-105 ◽

Author(s):

Fernanda Ferreira ◽

Wagner Couto ◽

Vanessa Fontana ◽

Carlton Taft ◽

Carlos Silva

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Bioactive Compounds ◽

Molecular Interaction ◽

Density Functional ◽

Pharmacophore Modeling ◽

Functional Theory ◽

Molecular Interaction Fields

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Molecular interaction between bi-antennary phenylboronic acid and sialic acid using density functional theory and multi-time scale trajectories

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1596839 ◽

2019 ◽

Vol 38 (4) ◽

pp. 1242-1247

Author(s):

Anjali Patel ◽

Sanjay Tiwari ◽

Prafulla K. Jha

Keyword(s):

Density Functional Theory ◽

Sialic Acid ◽

Molecular Interaction ◽

Density Functional ◽

Phenylboronic Acid ◽

Functional Theory

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Molecular Interaction between Colorimetric Sensor Array and Volatile Organic Compounds Considering Density Functional Theory

Sensors and Materials ◽

10.18494/sam.2017.1406 ◽

2017 ◽

pp. 77

Keyword(s):

Density Functional Theory ◽

Volatile Organic Compounds ◽

Organic Compounds ◽

Molecular Interaction ◽

Density Functional ◽

Sensor Array ◽

Colorimetric Sensor ◽

Functional Theory ◽

Colorimetric Sensor Array ◽

Volatile Organic

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Density functional theory-based analysis on O2 molecular interaction with the tri-s-triazine-based graphitic carbon nitride

Surface Science ◽

10.1016/j.susc.2012.01.011 ◽

2012 ◽

Vol 606 (11-12) ◽

pp. 892-901 ◽

Author(s):

Susan Meñez Aspera ◽

Hideaki Kasai ◽

Hiroyuki Kawai

Keyword(s):

Density Functional Theory ◽

Molecular Interaction ◽

Density Functional ◽

Carbon Nitride ◽

Graphitic Carbon ◽

Graphitic Carbon Nitride ◽

Functional Theory

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Density Functional Theory, Molecular Interaction Fields, Pharmacophore, Virtual Screening and Physical Chemistry of the Interactions of Novel Acetylcholinesterase Inhibitors in Alzheimer´s Disease

Current Physical Chemistry ◽

10.2174/18779468113036660016 ◽

2013 ◽

Vol 3 (4) ◽

pp. 419-430 ◽

Author(s):

Jonathan Almeida ◽

Carlton Taft ◽

Carlos Silva

Keyword(s):

Physical Chemistry ◽

Density Functional Theory ◽

Virtual Screening ◽

Molecular Interaction ◽

Density Functional ◽

Acetylcholinesterase Inhibitors ◽

Functional Theory ◽

Molecular Interaction Fields

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Empirical Correction to Molecular Interaction Energies in Density Functional Theory (DFT) for Methane Hydrate Simulation

Journal of Chemical Theory and Computation ◽

10.1021/ct700026d ◽

2007 ◽

Vol 3 (5) ◽

pp. 1665-1672 ◽

Author(s):

Qi-Shi Du ◽

Peng-Jun Liu ◽

Jun Deng

Keyword(s):

Density Functional Theory ◽

Molecular Interaction ◽

Methane Hydrate ◽

Density Functional ◽

Interaction Energies ◽

Functional Theory ◽

Empirical Correction

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Zinc phthalocyanine thin film and chemical analyte interaction studies by density functional theory and vibrational techniques

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/21/22/225006 ◽

2009 ◽

Vol 21 (22) ◽

pp. 225006 ◽

Author(s):

G S S Saini ◽

Sukhwinder Singh ◽

Sarvpreet Kaur ◽

Ranjan Kumar ◽

Vasant Sathe ◽

...

Keyword(s):

Thin Film ◽

Density Functional Theory ◽

Density Functional ◽

Zinc Phthalocyanine ◽

Functional Theory ◽

Interaction Studies

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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