Rabindranath Lo: search on Z-Library

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1

Structure and Properties of Double-Sandwich Complexes at Graphene Surface: A Theoretical Study

Miriyala, Vijay Madhav, Lo, Rabindranath, Haldar, Susanta, Sarmah, Amrit, Hobza, Pavel

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 4.20 MB

english, 2019

2

Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations

Jelena Veljković, Marina Šekutor, Krešimir Molčanov, Rabindranath Lo, Bishwajit Ganguly, Kata Mlinarić-Majerski

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 964 KB

english, 2011

3

Probing the reactivation process of sarin-inhibited acetylcholinesterase with α-nucleophiles: Hydroxylamine anion is predicted to be a better antidote with DFT calculations

Md Abdul Shafeeuulla Khan, Rabindranath Lo, Tusar Bandyopadhyay, Bishwajit Ganguly

Journal:

Journal of Molecular Graphics and Modelling

Year:

2011

Language:

english

File:

PDF, 599 KB

english, 2011

4

Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors bearing quinoline as a fluorogenic unit: experimental, molecular modeling and crystallographic studies

Patra, Subrata, Gunupuru, Ravi, Lo, Rabindranath, Suresh, E., Ganguly, Bishwajit, Paul, Parimal

Journal:

New Journal of Chemistry

Year:

2012

Language:

english

File:

PDF, 3.07 MB

english, 2012

5

Efficacy of carbenes for CO2 chemical fixation and activation by their superbasicity/alcohol: a DFT study

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

New Journal of Chemistry

Year:

2012

Language:

english

File:

PDF, 1.31 MB

english, 2012

6

Calix[4]arene based fluorescent chemosensor bearing coumarin as fluorogenic unit: Synthesis, characterization, ion-binding property and molecular modeling

Patra, Subrata, Lo, Rabindranath, Chakraborty, Ashish, Gunupuru, Ravi, Maity, Debdeep, Ganguly, Bishwajit, Paul, Parimal

Journal:

Year:

2013

Language:

english

File:

PDF, 1.25 MB

english, 2013

7

First Principles Studies toward the Design of Silylene Superbases: A Density Functional Theory Study

Biswas, Abul Kalam, Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.24 MB

english, 2013

8

Probing the selective salt rejection behavior of thin film composite membranes: A DFT study

Lo, Rabindranath, Bhattacharya, Amit, Ganguly, Bishwajit

Journal:

Journal of Membrane Science

Year:

2013

Language:

english

File:

PDF, 443 KB

english, 2013

9

First principle studies toward the design of a new class of carbene superbases involving intramolecular H⋯π interactions

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 653 KB

english, 2011

10

Secreted ERBB3 Isoforms Are Serum Markers for Early Hepatoma in Patients with Chronic Hepatitis and Cirrhosis

Hsieh, Sen-Yung, He, Jung-Ru, Yu, Ming-Chin, Lee, Wei-Chen, Chen, Tse-Chin, Lo, Shao-Jung, Bera, Rabindranath, Sung, Chang-Mung, Chiu, Cheng-Tang

Journal:

Journal of Proteome Research

Year:

2011

Language:

english

File:

PDF, 4.44 MB

english, 2011

11

In Silico Studies in Exploiting Weak Noncovalent C–H + ···π and π–π Interactions To Achieve Dual Properties: Hyperbasicity and Multiple Dihydrogen Storage Materials with Paracyclophane-Based Carbene Derivatives

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 423 KB

english, 2013

12

Exploiting Weak Noncovalent Cation···π Interaction for Designing a Molecular Container for Storage of Methane Molecules with Lithiated Carbene Superbases

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 3.54 MB

english, 2014

13

Can hydroxylamine be a more potent nucleophile for the reactivation of tabun-inhibited AChE than prototype oxime drugs? An answer derived from quantum chemical and steered molecular dynamics studies

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Molecular BioSystems

Year:

2014

Language:

english

File:

PDF, 4.85 MB

english, 2014

14

Quantum chemical and steered molecular dynamics studies for one pot solution to reactivate aged acetylcholinesterase with alkylator oxime

Chandar, Nellore Bhanu, Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Chemico-Biological Interactions

Year:

2014

Language:

english

File:

PDF, 3.31 MB

english, 2014

15

Exploiting propane-1,3-diimines as building blocks for superbases: a DFT study

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

New Journal of Chemistry

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

16

A new receptor with a FRET based fluorescence response for selective recognition of fumaric and maleic acids in aqueous medium

G., Upendar Reddy, Lo, Rabindranath, Roy, Sovan, Banerjee, Tanmay, Ganguly, Bishwajit, Das, Amitava

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.44 MB

english, 2013

17

Superbasicity of silylene derivatives achieved via non-covalent intramolecular cation⋯π interactions and exploited as molecular containers for CO2

Biswas, Abul Kalam, Lo, Rabindranath, Si, Mrinal Kanti, Ganguly, Bishwajit

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.39 MB

english, 2014

18

Rational design of a new class of polycyclic organic bases bearing two superbasic sites and their applications in the CO2 capture and activation process

Lo, Rabindranath, Singh, Ajeet, Kesharwani, Manoj K., Ganguly, Bishwajit

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 1.04 MB

english, 2012

19

Probing the O⋯Br–Br halogen bonding in X-ray crystal structures with ab initio calculations

Lo, Rabindranath, Ballabh, Amar, Singh, Ajeet, Dastidar, Parthasarathi, Ganguly, Bishwajit

Journal:

Year:

2012

Language:

english

File:

PDF, 720 KB

english, 2012

20

Revealing halogen bonding interactions with anomeric systems: An ab initio quantum chemical studies

Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Journal of Molecular Graphics and Modelling

Year:

2015

Language:

english

File:

PDF, 2.35 MB

english, 2015

21

The origin and magnitude of intramolecular quasi-cyclic S⋯O and S⋯S interactions revisited: A computational study

Si, Mrinal Kanti, Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 327 KB

english, 2015

22

In silico study on aging and reactivation processes of tabun conjugated AChE

Chandar, Nellore Bhanu, Lo, Rabindranath, Kesharwani, Manoj K., Ganguly, Bishwajit

Journal:

Year:

2015

Language:

english

File:

PDF, 5.15 MB

english, 2015

23

Is the Isodesmic Reaction Approach a Better Model for Accurate Calculation of pK a of Organic Superbases? A Computational Study

Biswas, Abul, Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Year:

2013

Language:

english

File:

PDF, 219 KB

english, 2013

24

The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding

Lo, Rabindranath, Fanfrlík, Jindřich, Lepšík, Martin, Hobza, Pavel

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.90 MB

english, 2015

25

Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study

Desai, Mittal L., Si, Mrinal Kanti, Lo, Rabindranath, Ganguly, Bishwajit

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

26

In silico studies on the role of mutant Y337A to reactivate tabun inhibited mAChE with K048

Chandar, Nellore Bhanu, Ghosh, Shibaji, Lo, Rabindranath, Banjo, Semire, Ganguly, Bishwajit

Journal:

Chemico-Biological Interactions

Year:

2015

Language:

english

File:

PDF, 2.07 MB

english, 2015

27

On the nature of the stabilisation of the E···π pnicogen bond in the SbCl3···toluene complex

Hobza, Pavel, Lo, Rabindranath, Růžička, Aleš, Švec, Petr, Růžičková, Zdeňka

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 657 KB

english, 2016

28

The reactivation of tabun-inhibited mutant AChE with Ortho-7: steered molecular dynamics and quantum chemical studies

Lo, Rabindranath, Chandar, Nellore Bhanu, Ghosh, Shibaji, Ganguly, Bishwajit

Journal:

Molecular BioSystems

Year:

2016

Language:

english

File:

PDF, 2.80 MB

english, 2016

29

Synthesis, structural characterisation, docking, lipophilicity and cytotoxicity of 1-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-alkyl carbamates, novel acetylcholinesterase and butyrylcholinesterase pseudo-irreversible inhibitors

Pejchal, Vladimír, Štěpánková, Šárka, Pejchalová, Marcela, Královec, Karel, Havelek, Radim, Růžičková, Zdeňka, Ajani, Haresh, Lo, Rabindranath, Lepšík, Martin

Journal:

Bioorganic & Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016

30

From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC 3 N Rings through a Combined Experimental and Theoretical Study

Vránová, Iva, Alonso, Mercedes, Lo, Rabindranath, Sedlák, Robert, Jambor, Roman, Růžička, Aleš, Proft, Frank De, Hobza, Pavel, Dostál, Libor

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

31

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

Karlický, František, Otyepková, Eva, Lo, Rabindranath, Pitoňák, Michal, Jurečka, Petr, Pykal, Martin, Hobza, Pavel, Otyepka, Michal

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.72 MB

english, 2017

32

Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene

de la Torre, Bruno, Švec, Martin, Hapala, Prokop, Redondo, Jesus, Krejčí, Ondřej, Lo, Rabindranath, Manna, Debashree, Sarmah, Amrit, Nachtigallová, Dana, Tuček, Jiří, Błoński, Piotr, Otyepka, Michal,

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 1.94 MB

english, 2018

33

Isolated Molecule of Iron(II)Phtalocyanine Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

Hobza, Pavel, Nachtigallová, Dana, Antalík, Andrej, Lo, Rabindranath, Sedlák, Robert, Manna, Debashree, Tuček, Jiří, Ugolotti, Juri, Veis, Libor, Legeza, Örs, Pittner, Jiří, Zbořil, Radek

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.64 MB

english, 2018

34

An Isolated Molecule of Iron(II) Phthalocyanine Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

Nachtigallová, Dana, Antalík, Andrej, Lo, Rabindranath, Sedlák, Robert, Manna, Debashree, Tuček, Jiří, Ugolotti, Juri, Veis, Libor, Legeza, Örs, Pittner, Jiří, Zbořil, Radek, Hobza, Pavel

Journal:

Chemistry - A European Journal

Year:

2018

File:

PDF, 5.20 MB

2018

35

Structure and Properties of Double-Sandwich Complexes at Graphene Surface: A Theoretical Study

Miriyala, Vijay Madhav, Lo, Rabindranath, Haldar, Susanta, Sarmah, Amrit, Hobza, Pavel

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 4.20 MB

2019

36

Spin Crossover in Iron(II) Porphyrazine Induced by Non-Covalent Interactions Combined with Hybridization of Iron(II) Porphyrazine and Ligand’s Orbitals : CASPT2 , CCSD(T) and DFT Studies

Lo, Rabindranath, Manna, Debashree, Zbořil, Radek, Nachtigallova, Dana, Hobza, Pavel

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 518 KB

english, 2019

37

Spin modification of iron( ii ) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies

Manna, Debashree, Lo, Rabindranath, Hobza, Pavel

Journal:

Dalton Transactions

Year:

2020

Language:

english

File:

PDF, 778 KB

english, 2020

38

Spin modification of iron( ii ) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies

Manna, Debashree, Lo, Rabindranath, Hobza, Pavel

Journal:

Dalton Transactions

Year:

2020

File:

PDF, 778 KB

2020

39

Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet GroundâState: A Nexus between Theory and Experiment

NachtigallovÃ¡, Dana, AntalÃk, Andrej, Lo, Rabindranath, SedlÃ¡k, Robert, Manna, Debashree, TuÄek, JiÅÃ, Ugolotti, Juri, Veis, Libor, Legeza, Ãrs, Pittner, JiÅÃ, ZboÅil, Radek, Hobza, Pavel

Journal:

Chemistry - A European Journal

Year:

2020

File:

PDF, 199 KB

2020

40

Ground state of Fe(II)-porphyrin model system corresponds to quintet: A DFT and DMRG-based tailored CC study

AntalÃk, Andrej, Nachtigallova, Dana, Lo, Rabindranath, MatouÅ¡ek, MikulÃ¡Å¡, Lang, Jakub, Legeza, Ors, Pittner, Jiri, Hobza, Pavel, Veis, Libor

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.19 MB

2020

41

On the Existence of NâC Dative Bond in C60âPiperidine Complex

Hobza, Pavel, Lamanec, MaximiliÃ¡n, Lo, Rabindranath, NachtigallovÃ¡, Dana, Bakandritsos, Aristides, Mohammadi, Elmira, DraÄinskÃ½, Martin, ZboÅil, Radek, Wang, Weizhou, DraÄÃnskÃ½, Martin

Journal:

Angewandte Chemie

Year:

2020

File:

PDF, 1.27 MB

2020