Search Results - "quantum chemical calculation"

1

Atomistic View of Mercury Cycling in Polar Snowpacks: Probing the Role of Hg2+ Adsorption Using Ab Initio Calculations

by Yoo Soo Yi, Yeongcheol Han, Sung Keun Lee, Soon Do Hur
Published 2019-07-01

Subjects: “...quantum chemical calculation...”

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2

Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether

by İlhan KUCUK, Yunus KAYA
Published 2018-12-01

Subjects: “...quantum chemical calculation...”

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3

Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS) with Quantum Chemical Descriptors

by Changho Jhin, Keum Taek Hwang
Published 2014-08-01

Subjects: “...quantum chemical calculation...”

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4

Experimental and theoretical study on solvent and substituent effects on the intramolecular charge transfer in 3-[(4-substituted)phenylamino]isobenzofuran-1(3H)-ones

by Prlainović Nevena Ž., Rančić Milica P., Stojiljković Ivana, Nikolić Jasmina B., Drmanić Saša Ž., Ajaj Ismail, Marinković Aleksandar D.
Published 2018-01-01

Subjects: “...quantum chemical calculation...”

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5

The experimental and theoretical investigations of the influence of electron irradiation on the IR spectra of polyimide materials

by K. Tlebaev, V. Gabdrakipov, F. Komarov, A. Kupchishin, A. Kupchishin, A. Muradov
Published 2013-09-01

Subjects: “...quantum-chemical calculation...”

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6

Adsorption and Corrosion Inhibition Studies of Some Selected Dyes as Corrosion Inhibitors for Mild Steel in Acidic Medium: Gravimetric, Electrochemical, Quantum Chemical Studies an...

by Thabo Peme, Lukman O. Olasunkanmi, Indra Bahadur, Abolanle S. Adekunle, Mwadham M. Kabanda, Eno E. Ebenso
Published 2015-09-01

Subjects: “...quantum chemical calculation...”

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7

Theoretical Study on Reactions of Triplet Excited State Thioxanthone with Indole

by Liang Shen, Hong-Fang Ji
Published 2009-09-01

Subjects: “...quantum chemical calculation...”

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8

Fluorine induced conformational switching and modulation in photophysical properties of 7-fluorotryptophan: Spectroscopic, quantum chemical calculation and molecular dynamics simul...

by Tonima Nandy, Saptarsi Mondal, Prashant Chandra Singh
Published 2020-09-01

Subjects: “...Quantum chemical calculation...”

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9

Density Functional Theory Studies on the Synthesis of Poly(α-Amino Acid)s Via the Amine-Mediated Ring Opening Polymerizations of N-Carboxyanhydrides and N-Thiocarboxyanhydrides

by Tianwen Bai, Botuo Zheng, Jun Ling
Published 2021-03-01

Subjects: “...quantum chemical calculation...”

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10

Arthrinins E–G, Three Botryane Sesquiterpenoids from the Plant Endophytic Fungus Arthrinium sp. HS66

by Xiao-Zheng Su, Jian-Wei Tang, Kun Hu, Xiao-Nian Li, Han-Dong Sun, Pema-Tenzin Puno
Published 2020-07-01

Subjects: “...Quantum chemical calculation...”

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11

SELECTION OF FILMPROOFERS IN MICROCAPSULATION OF VINPOCETIN

by Yu. A. Polkovnikova, A. A. Glushko
Published 2018-05-01

Subjects: “...quantum-chemical calculation...”

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12

Chromatographic Analysis of Orchid Extracts and Quantum Chemical Calculations of Individual Components Interaction with Silica

by Olga Kazakova, Roman Ivannikov, Iryna Laguta, Oksana Stavinskaya, Viktor Anishchenko, Olga Severinovska, Ludmila Buyun
Published 2020-06-01

Subjects: “...quantum chemical calculation...”

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13

Arginine-Amino Acid Interactions and Implications to Protein Solubility and Aggregation

by A. R. Shaikh, D. Shah
Published 2015-12-01

Subjects: “...protein aggregation, protein solubility, arginine, quantum chemical calculation, amino acid....”

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14

Analysis of water molecules exchange mechanism in 3d cation aquacomplex

by Viktor O. Sereduyk, Viktor F. Vargaluyk
Published 2014-03-01

Subjects: “...quantum-chemical calculation...”

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15

New 8-Hydroxyquinoline-Bearing Quinoxaline Derivatives as Effective Corrosion Inhibitors for Mild Steel in HCl: Electrochemical and Computational Investigations

by Abdelkarim Chaouiki, Maryam Chafiq, Mohamed Rbaa, Hassane Lgaz, Rachid Salghi, Brahim Lakhrissi, Ismat H. Ali, Sheerin Masroor, Youngjae Cho
Published 2020-08-01

Subjects: “...quantum chemical calculation...”

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