KOBV Portal

1

Online Resource

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

Abraham, Christina Susan ; Muthu, S. ; Prasana, Johanan Christian ; [et al.]

Elsevier BV ; 2019

In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 222 ( 2019-11), p. 117188-

add to watchlist on the watchlist

Details

In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Elsevier BV, Vol. 222 ( 2019-11), p. 117188-

Type of Medium: Online Resource

ISSN: 1386-1425

URL: Article

DOI: 10.1016/j.saa.2019.117188

Language: English

Publisher: Elsevier BV

Publication Date: 2019

detail.hit.zdb_id: 2016492-0

SSG: 11

SSG: 21

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

2

Online Resource

Molecular conformational analysis, reactivity, vibrational spectral analysis and molecular dynamics and docking studies of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione, a potential precursor to bioactive agent

Al-Omary, Fatmah A.M. ; Mary, Y. Sheena ; Beegum, Shargina ; [et al.]

Elsevier BV ; 2017

In: Journal of Molecular Structure Vol. 1127 ( 2017-01), p. 427-436

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1127 ( 2017-01), p. 427-436

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2016.07.120

Language: English

Publisher: Elsevier BV

Publication Date: 2017

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

3

Online Resource

Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations

War, Javeed Ahmad ; Jalaja, K. ; Mary, Y. Sheena ; [et al.]

Elsevier BV ; 2017

In: Journal of Molecular Structure Vol. 1129 ( 2017-02), p. 72-85

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1129 ( 2017-02), p. 72-85

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2016.09.063

Language: English

Publisher: Elsevier BV

Publication Date: 2017

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

4

Online Resource

Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide

Benzon, K.B. ; Mary, Y. Sheena ; Varghese, Hema Tresa ; [et al.]

Elsevier BV ; 2017

In: Journal of Molecular Structure Vol. 1134 ( 2017-04), p. 330-344

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1134 ( 2017-04), p. 330-344

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2016.12.100

Language: English

Publisher: Elsevier BV

Publication Date: 2017

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

5

Online Resource

Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study

El-Azab, Adel S. ; Mary, Y. Sheena ; Mary, Y. Shyma ; [et al.]

Elsevier BV ; 2017

In: Journal of Molecular Structure Vol. 1134 ( 2017-04), p. 814-827

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1134 ( 2017-04), p. 814-827

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2017.01.044

Language: English

Publisher: Elsevier BV

Publication Date: 2017

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

6

Online Resource

Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole

Sarau Devi, A. ; Aswathy, V.V. ; Sheena Mary, Y. ; [et al.]

Elsevier BV ; 2017

In: Journal of Molecular Structure Vol. 1148 ( 2017-11), p. 282-292

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1148 ( 2017-11), p. 282-292

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2017.07.065

Language: English

Publisher: Elsevier BV

Publication Date: 2017

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

7

Online Resource

Spectroscopic analysis of 8-hydroxyquinoline-5-sulphonic acid and investigation of its reactive properties by DFT and molecular dynamics simulations

Sureshkumar, B. ; Sheena Mary, Y. ; Panicker, C. Yohannan ; [et al.]

Elsevier BV ; 2017

In: Journal of Molecular Structure Vol. 1150 ( 2017-12), p. 540-552

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1150 ( 2017-12), p. 540-552

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2017.09.014

Language: English

Publisher: Elsevier BV

Publication Date: 2017

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

8

Online Resource

Synthesis, characterization and computational study of the newly synthetized sulfonamide molecule

Murthy, P. Krishna ; Suneetha, V. ; Armaković, Stevan ; [et al.]

Elsevier BV ; 2018

In: Journal of Molecular Structure Vol. 1153 ( 2018-02), p. 212-229

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1153 ( 2018-02), p. 212-229

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2017.10.028

Language: English

Publisher: Elsevier BV

Publication Date: 2018

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

9

Online Resource

Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform

Armaković, Stevan ; Armaković, Sanja J.

Informa UK Limited ; 2023

In: Molecular Simulation Vol. 49, No. 1 ( 2023-01-02), p. 117-123

add to watchlist on the watchlist

Details

In: Molecular Simulation, Informa UK Limited, Vol. 49, No. 1 ( 2023-01-02), p. 117-123

Type of Medium: Online Resource

ISSN: 0892-7022 , 1029-0435

URL: Article

DOI: 10.1080/08927022.2022.2126865

Language: English

Publisher: Informa UK Limited

Publication Date: 2023

detail.hit.zdb_id: 2022556-8

SSG: 11

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

10

Online Resource

Design, synthesis and computational analysis of novel acridine-(sulfadiazine/sulfathiazole) hybrids as antibacterial agents

Gündüz, Miyase Gözde ; Tahir, Muhammad Nawaz ; Armaković, Stevan ; [et al.]

Elsevier BV ; 2019

In: Journal of Molecular Structure Vol. 1186 ( 2019-06), p. 39-49

add to watchlist on the watchlist

Details

In: Journal of Molecular Structure, Elsevier BV, Vol. 1186 ( 2019-06), p. 39-49

Type of Medium: Online Resource

ISSN: 0022-2860

URL: Article

DOI: 10.1016/j.molstruc.2019.03.010

Language: English

Publisher: Elsevier BV

Publication Date: 2019

detail.hit.zdb_id: 1491504-2

Bookmarklink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Online Resource

Open Access Request

Availability (electronic / print)

Link to publisher

Kooperativer Bibliotheksverbund

Berlin Brandenburg