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1

Conductance and bulk vertical detachment energy of hydrated sulphate and oxalate dianions: a theoretical study

Pathak, Arup Kumar

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 175 KB

english, 2014

2

Solvation energy of multiply charged anions and dielectric constant for finite system: a microscopic theory based bottom-up and top-down approach

Pathak, Arup Kumar, Tripathy, Manoj, Das, Amrita, Samanta, Alok Kumar

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 466 KB

english, 2013

3

Cardanol Benzoxazines – Interplay of Oxazine Functionality (Mono to Tetra) and Properties

Shukla, Swapnil, Mahata, Arup, Pathak, Biswarup, Lochab, Bimlesh

Journal:

Year:

2015

Language:

english

File:

PDF, 1.78 MB

english, 2015

4

Evaluation of the detachment energy of hydrated phosphate anion over a wide range of cluster size and revisiting solvent–berg model: a theoretical study

Pathak, Arup Kumar

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 730 KB

english, 2014

5

Theoretical Study on the Spectroscopic Properties of CO3.−.nH2O Clusters: Extrapolation to Bulk

Arup K. Pathak, Tulsi Mukherjee, Dilip K. Maity

Journal:

Year:

2008

Language:

english

File:

PDF, 277 KB

english, 2008

6

Global Minimum-Energy Structure and Spectroscopic Properties of I2.−⋅n H2O Clusters: A Monte Carlo Simulated Annealing Study

Arup Kumar Pathak, Tulsi Mukherjee, Dilip Kumar Maity

Journal:

Year:

2010

Language:

english

File:

PDF, 376 KB

english, 2010

7

Structure and Photoelectron Spectral Properties of I−⋅nCO2 Clusters: An ab Initio Study

Dr. Arup K. Pathak

Journal:

Year:

2011

Language:

english

File:

PDF, 358 KB

english, 2011

8

Theoretical study on microhydration of ion: Structure and polarizability

Arup Kumar Pathak

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 398 KB

english, 2011

9

σ/σ* and π/π* Two-center three-electron bonding in complexes formed between charged thiocyanate and X radicals (X=Cl, Br, I and SCN)

Arup Kumar Pathak, Tulsi Mukherjee, Dilip Kumar Maity

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 199 KB

english, 2005

10

Normal modes for probing the local solvation environment of nitrate anion during step wise hydration: A theoretical study

Arup Kumar Pathak

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 551 KB

english, 2012

11

Connecting finite size charge-transfer-to-solvent energy to the bulk: A general microscopic theory

Arup Kumar Pathak

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 223 KB

english, 2011

12

Theoretical study on microhydration of : On the number of water molecules necessary to stabilize the dianion

Arup Kumar Pathak

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 333 KB

english, 2012

13

[IEEE 2014 First International Conference on Automation, Control, Energy and Systems (ACES) - India (2014.02.1-2014.02.2)] 2014 First International Conference on Automation, Control, Energy and Systems (ACES) - A new audio steganography scheme based on location selection with enhanced security

Pathak, Pratik, Chattopadhyay, Arup Kr., Nag, Amitava

Year:

2014

Language:

english

File:

PDF, 207 KB

english, 2014

14

Room-Temperature Chemoselective Reduction of Nitro Groups Using Non-noble Metal Nanocatalysts in Water

Rai, Rohit K., Mahata, Arup, Mukhopadhyay, Sushobhan, Gupta, Sampa, Li, Pei-Zhou, Nguyen, Kim T., Zhao, Yanli, Pathak, Biswarup, Singh, Sanjay K.

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 2.85 MB

english, 2014

15

Development of advanced antimicrobial and sterilized plasma polypropylene grafted muga ( antheraea assama ) silk as suture biomaterial

Gogoi, Dolly, Choudhury, Arup Jyoti, Chutia, Joyanti, Pal, Arup Ratan, Khan, Mojibur, Choudhury, Manash, Pathak, Pallabi, Das, Gouranga, Patil, Dinkar S., Breslauer, Kenneth J.

Journal:

Year:

2014

Language:

english

File:

PDF, 842 KB

english, 2014

16

Spatial heterogeneity in near surface aerosol characteristics across the Brahmaputra valley

Pathak, Binita, Borgohain, Arup, Bhuyan, Pradip Kumar, Kundu, Shyam Sundar, Sudhakar, S, Gogoi, Mukunda M, Takemura, Toshihiko

Journal:

Journal of Earth System Science

Year:

2014

Language:

english

File:

PDF, 2.91 MB

english, 2014

17

Stabilizing the zwitter-ionic form of amino acids in the gas phase: An ab initio study on the minimum number of solvents and ions

Pathak, Arup Kumar

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 1.43 MB

english, 2014

18

Additives in protic–hydridic hydrogen storage compounds: a molecular study

Choudhuri, Indrani, Mahata, Arup, Pathak, Biswarup

Journal:

Year:

2014

Language:

english

File:

PDF, 3.11 MB

english, 2014

19

Unbinding free energy of acetylcholinesterase bound oxime drugs along the gorge pathway from metadynamics-umbrella sampling investigation

Pathak, Arup K., Bandyopadhyay, Tusar

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

20

Limiting nuclearity in formation of polynuclear metal complexes through [2 + 3] cycloaddition: synthesis and magnetic properties of tri- and pentanuclear metal complexes

Saha, Manideepa, Nasani, Rajendar, Das, Mriganka, Mahata, Arup, Pathak, Biswarup, Mobin, Shaikh M., Carrella, Luca M., Rentschler, Eva, Mukhopadhyay, Suman

Journal:

Dalton Transactions

Year:

2014

Language:

english

File:

PDF, 2.43 MB

english, 2014

21

Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study

Mahata, Arup, Rai, Rohit K., Choudhuri, Indrani, Singh, Sanjay K., Pathak, Biswarup

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.52 MB

english, 2014

22

Stepwise hydration of phosphate anion: A microscopic theory connecting domain of instability and stability

Pathak, Arup Kumar

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 257 KB

english, 2015

23

A cuboctahedral platinum (Pt 79 ) nanocluster enclosed by well defined facets favours di-sigma adsorption and improves the reaction kinetics for methanol fuel cells

Mahata, Arup, Choudhuri, Indrani, Pathak, Biswarup

Journal:

Year:

2015

Language:

english

File:

PDF, 1.69 MB

english, 2015

24

Molecular Recognition by a Polymorphic Cell Surface Receptor Governs Cooperative Behaviors in Bacteria

Pathak, Darshankumar T., Wei, Xueming, Dey, Arup, Wall, Daniel, Hayes, Christopher S.

Journal:

Year:

2013

Language:

english

File:

PDF, 8.89 MB

english, 2013

25

A theoretical study on microhydration of chromate dianion: on the number of water molecules necessary to mimic the bulk

Pathak, Arup Kumar

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 640 KB

english, 2015

26

B-N@Graphene: Highly Sensitive and Selective Gas Sensor

Choudhuri, Indrani, Patra, Nandini, Mahata, Arup, Ahuja, Rajeev, Pathak, Biswarup

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

27

Protein-Drug Interactions with Effective Polarization in Polarizable Water: Oxime Unbinding from AChE Gorge

Pathak, Arup K, Bandyopadhyay, Tusar

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 1.04 MB

english, 2015

28

Lewis Acid-Base Adducts for Improving the Selectivity and Sensitivity of Graphene based Gas Sensors

Choudhuri, Indrani, Sadhukhan, Debopriya, Garg, Priyanka, Mahata, Arup, Pathak, Biswarup

Journal:

Year:

2016

Language:

english

File:

PDF, 1.44 MB

english, 2016

29

Sibling Rivalry in Myxococcus xanthus Is Mediated by Kin Recognition and a Polyploid Prophage

Dey, Arup, Vassallo, Christopher N., Conklin, Austin C., Pathak, Darshankumar T., Troselj, Vera, Wall, Daniel, Christie, P. J.

Journal:

Journal of Bacteriology

Year:

2016

Language:

english

File:

PDF, 1.83 MB

english, 2016

30

Conformationally averaged vertical detachment energy of finite size NO3−·nH2O clusters: a route connecting few to many

Pathak, Arup Kumar, Samanta, Alok Kumar, Maity, Dilip Kumar

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

31

Constant pH molecular dynamics study on the doubly mutated staphylococcal nuclease: capturing the microenvironment

Pathak, Arup Kumar

Journal:

Year:

2015

Language:

english

File:

PDF, 563 KB

english, 2015

32

Hexagonal Planar CdS Monolayer Sheet for Visible Light Photo-Catalysis

Garg, Priyanka, Kumar, Sourabh, Choudhuri, Indrani, Mahata, Arup, Pathak, Biswarup

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

33

Access to highly active Ni-Pd bimetallic nanoparticle catalysts for C-C coupling reactions

Rai, Rohit Kumar, Gupta, Kavita, Tyagi, Deepika, Mahata, Arup, Behrens, Silke, Yang, Xinchun, Xu, Qiang, Pathak, Biswarup, Singh, Sanjay Kumar

Journal:

Catalysis Science & Technology

Year:

2016

Language:

english

File:

PDF, 1.76 MB

english, 2016

34

Microhydration of selenate, chromate and sulphate dianions: observation of indistinguishable IR spectra

Pathak, Arup Kumar

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 684 KB

english, 2016

35

N-Heterocylic Carbene-Based Mn Electrocatalyst for Two-Electron CO 2 Reduction over Proton Reduction

Rawat, Kuber Singh, Mahata, Arup, Choudhuri, Indrani, Pathak, Biswarup

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 4.01 MB

english, 2016

36

Solvation of arsenate anion: combined quantum mechanics and molecular dynamics based investigation

Pathak, Arup Kumar, Bandyopadhyay, Tusar

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 808 KB

english, 2016

37

Transition-Metal Embedded Carbon Nitride Monolayers: High-Temperature Ferromagnetism and Half-Metallicity

Choudhuri, Indrani, Kumar, Sourabh, Mahata, Arup, Rawat, Kuber Singh, Pathak, Biswarup

Journal:

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

38

Single-layered Platinum Nanocage: A Highly Selective and Efficient Catalyst for Fuel Cell

Mahata, Arup, Rawat, Kuber Singh, Choudhuri, Indrani, Pathak, Biswarup

Journal:

Journal of Materials Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.61 MB

english, 2016

39

Coordination polymer hydrogels through Ag(I)-mediated spontaneous self-assembly of unsubstituted nucleobases and their antimicrobial activity

Sharma, Bhagwati, Mahata, Arup, Mandani, Sonam, Sarma, Tridib Kumar, Pathak, Biswarup

Journal:

Year:

2016

Language:

english

File:

PDF, 1.17 MB

english, 2016

40

Effect of a buried ion pair in the hydrophobic core of a protein: An insight from constant pH molecular dynamics study

Pathak, Arup K.

Journal:

Year:

2015

Language:

english

File:

PDF, 438 KB

english, 2015

41

Kinetics behind a Strategy for Modulation of Sustainable Benzoxazines: Experimental Study and Its Theoretical Verification

Shukla, Swapnil, Tripathi, Manorama, Mahata, Arup, Pathak, Biswarup, Lochab, Bimlesh

Journal:

Macromolecular Chemistry and Physics

Year:

2016

Language:

english

File:

PDF, 2.73 MB

english, 2016

42

Catalytic Hydrogenation of CO 2 by Manganese Complexes: Role of π-Acceptor Ligands

Rawat, Kuber Singh, Mahata, Arup, Choudhuri, Indrani, Pathak, Biswarup

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.57 MB

english, 2016

43

Ortho-7 bound to the active-site gorge of free and OP-conjugated acetylcholinesterase: Cation-π interactions

Pathak, Arup Kumar, Bandyopadhyay, Tusar, McCammon, J.

Journal:

Year:

2016

Language:

english

File:

PDF, 937 KB

english, 2016

44

Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3

CHOUDHURI, INDRANI, MAHATA, ARUP, RAWAT, KUBER SINGH, PATHAK, BISWARUP

Journal:

Journal of Chemical Sciences

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

45

Pt 3 Ti (Ti 19 @Pt 60 )-Based Cuboctahedral Core–Shell Nanocluster Favors a Direct over Indirect Oxygen Reduction Reaction

Mahata, Arup, Bhauriyal, Preeti, Rawat, Kuber Singh, Pathak, Biswarup

Journal:

ACS Energy Letters

Year:

2016

Language:

english

File:

PDF, 2.00 MB

english, 2016

46

Octahedral Ni-nanocluster (Ni85) for Efficient and Selective Reduction of Nitric Oxide (NO) to Nitrogen (N2)

Mahata, Arup, Rawat, Kuber Singh, Choudhuri, Indrani, Pathak, Biswarup

Journal:

Scientific Reports

Year:

2016

Language:

english

File:

PDF, 1.12 MB

english, 2016

47

Catalytic Hydrogenation of CO2 by Fe-Complexes Containing Pendant Amines: Role of Water and Base

Rawat, Kuber Singh, Mahata, Arup, Pathak, Biswarup

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.79 MB

english, 2016

48

An ab Initio Study on the Structure, Energetics, and Spectra of Cl – ···(CO 2 ) n Clusters

Pathak, Arup Kumar

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 776 KB

english, 2016

49

Band gap opening in stanene induced by patterned B–N doping

Garg, Priyanka, Choudhuri, Indrani, Mahata, Arup, Pathak, Biswarup

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.48 MB

english, 2017

50

Radiative effects of absorbing aerosols over northeastern India: Observations and model simulations

Gogoi, Mukunda M., Babu, S. Suresh, Moorthy, K. Krishna, Bhuyan, Pradip Kumar, Pathak, Binita, Subba, Tamanna, Chutia, Lakhima, Kundu, Shyam Sundar, Bharali, Chandrakala, Borgohain, Arup, Guha, Anirba

Journal:

Journal of Geophysical Research Atmospheres

Year:

2017

Language:

english

File:

PDF, 3.23 MB

english, 2017