Computational Chemistry
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(FIVE YEARS 18)

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Published By De Gruyter

9783110682045

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9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine

Computational Chemistry ◽

10.1515/9783110682045-009 ◽

2021 ◽

pp. 161-176

Author(s):

Oluwakemi A. Oloba-Whenu ◽

Idris O. Junaid ◽

Chukwuemeka Isanbor

Keyword(s):

Computational Study ◽

Snar Reaction

7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes

Computational Chemistry ◽

10.1515/9783110682045-007 ◽

2021 ◽

pp. 113-134

Author(s):

Adedoyin Igunnu ◽

George Oche Ambrose ◽

Temidayo Olamide Adigun

Keyword(s):

Type 2 Diabetes ◽

3D Qsar ◽

Mechanistic Insight ◽

Ptp 1B ◽

Insight Into

4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study

Computational Chemistry ◽

10.1515/9783110682045-004 ◽

2021 ◽

pp. 61-82

Author(s):

Suvidha Shinde ◽

Nagaiyan Sekar

Keyword(s):

Excited State ◽

Proton Transfer ◽

Azo Dyes ◽

Comparative Studies ◽

Computational Study ◽

Intramolecular Proton Transfer

10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea

Computational Chemistry ◽

10.1515/9783110682045-010 ◽

2021 ◽

pp. 177-186

Author(s):

Kazeem Adelani Alabi ◽

Ibrahim Olasegun Abdulsalami ◽

Moriam Dasola Adeoye ◽

Shukurat Modupe Aderinto ◽

Rasheed Adewale Adigun

Keyword(s):

Computational Studies

11 Computational studies of biologically active alkaloids of plant origin: an overview

Computational Chemistry ◽

10.1515/9783110682045-011 ◽

2021 ◽

pp. 187-218

Author(s):

Mireille K. Bilonda ◽

Liliana Mammino

Keyword(s):

Biologically Active ◽

Computational Studies ◽

Plant Origin

Corresponding authors

Computational Chemistry ◽

10.1515/9783110682045-204 ◽

2021 ◽

pp. XIII-XIV

Computational Chemistry ◽

10.1515/9783110682045-toc ◽

2021 ◽

pp. VII-XII

Index

Computational Chemistry ◽

10.1515/9783110682045-014 ◽

2021 ◽

pp. 255-260

3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study

Computational Chemistry ◽

10.1515/9783110682045-003 ◽

2021 ◽

pp. 33-60

Author(s):

Sulochana Bhalekar ◽

Archana Bhagwat ◽

Nagaiyan Sekar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Nonlinear Optical ◽

Optical Study ◽

Functional Theory

Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019)

Computational Chemistry ◽

10.1515/9783110682045-202 ◽

2021 ◽

pp. V-VI

Keyword(s):

Computational Science ◽

Virtual Conference

Computational Chemistry
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TOTAL DOCUMENTS

H-INDEX

Published By De Gruyter

9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine

7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes

4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study

10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea

11 Computational studies of biologically active alkaloids of plant origin: an overview

Corresponding authors

Contents

Index

3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study

Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019)

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Computational ChemistryLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By De Gruyter

9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine

7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes

4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study

10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea

11 Computational studies of biologically active alkaloids of plant origin: an overview

Corresponding authors

Contents

Index

3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study

Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019)

Computational Chemistry
Latest Publications