Nair, Nisanth: search on Z-Library

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1

Transimination Reaction at the Active Site of Aspartate Aminotransferase: A Proton Hopping Mechanism through Pyridoxal 5'-Phosphate

Soniya, Kumari, Awasthi, Shalini, Nair, Nisanth N., Chandra, Amalendu

Journal:

Year:

2019

Language:

english

File:

PDF, 7.23 MB

english, 2019

2

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

Stirling, András, Nair, Nisanth N., Lledós, Agustí, Ujaque, Gregori

Journal:

Chemical Society Reviews

Year:

2014

Language:

english

File:

PDF, 2.27 MB

english, 2014

3

Ammonia-Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies

Bhunya, Sourav, Banerjee, Ambar, Tripathi, Ravi, Nair, Nisanth N., Paul, Ankan

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 988 KB

english, 2013

4

Mechanistic Insights into the BrØnsted Acid Catalyzed Dehydration of β-D-Glucose to HMF Under Ambient and Sub-critical Conditions

Kunnikuruvan, Sooraj, Nair, Nisanth N.

Journal:

Year:

2019

Language:

english

File:

PDF, 2.46 MB

english, 2019

5

Molecular dynamics investigation of oxygen vacancy diffusion in rutile

Jug, Karl, Nair, Nisanth N., Bredow, Thomas

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 743 KB

english, 2005

6

Molecular Dynamics Study of the Thermal Entropy in Mixed Zinc Chalcogenides

Jug, Karl, Nair, Nisanth N., Gloriozov, Igor P.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 50 KB

english, 2006

7

Can the Absence of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol Disprove Outer Sphere Hydroxypalladation?

Imandi, Venkataramana, Nair, Nisanth N.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 2.44 MB

english, 2015

8

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Fisicaro, Giuseppe, Genovese, Luigi, Andreussi, Oliviero, Mandal, Sagarmoy, Nair, Nisanth N., Marzari, Nicola, Goedecker, Stefan

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.06 MB

english, 2017

9

Magnetostructural Dynamics from Hubbard- U Corrected Spin-Projection: [2Fe−2S] Complex in Ferredoxin

Nair, Nisanth N., Ribas-Arino, Jordi, Staemmler, Volker, Marx, Dominik

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 228 KB

english, 2010

10

Alumina-supported Rh, Rh2, and RhI(CO) as catalysts for hydrogen evolution from water

Ghosh, Tushar K., Nair, Nisanth N.

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 1.54 MB

english, 2015

11

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rh n clusters

Sahoo, Sudhir K., Nair, Nisanth N.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 900 KB

english, 2016

12

Molecular dynamics implementation in MSINDO: Study of silicon clusters

Nisanth N. Nair, Thomas Bredow, Karl Jug

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 229 KB

english, 2004

13

Twist Does a Twist to the Reactivity: Stoichiometric and Catalytic Oxidations with Twisted Tetramethyl-IBX

Moorthy, Jarugu Narasimha, Senapati, Kalyan, Parida, Keshaba Nanda, Jhulki, Samik, Sooraj, Kunnikuruvan, Nair, Nisanth N.

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

14

Unearthing the Mechanism of Prebiotic Nitrile Bond Reduction in Hydrogen Cyanide through a Curious Association of Two Molecular Radical Anions

Banerjee, Ambar, Ganguly, Gaurab, Tripathi, Ravi, Nair, Nisanth N., Paul, Ankan

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

15

Nature of β-TaON surfaces at ambient conditions

Ghosh, Tushar K., Nair, Nisanth N.

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 2.03 MB

english, 2015

16

Revealing the Magnetostructural Dynamics of [2Fe-2S] Ferredoxins from Reduced-Dimensionality Analysis of Antiferromagnetic Exchange Coupling Fluctuations

Fiethen, S. Annamaria, Staemmler, Volker, Nair, Nisanth N., Ribas-Arino, Jordi, Schreiner, Eduard, Marx, Dominik

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 785 KB

english, 2010

17

ChemInform Abstract: Methanol Synthesis on ZnO from Molecular Dynamics

Frenzel, Johannes, Kiss, Janos, Nair, Nisanth N., Meyer, Bernd, Marx, Dominik

Journal:

Year:

2013

File:

PDF, 18 KB

2013

18

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

Sahoo, Sudhir K., Nair, Nisanth N.

Journal:

Frontiers in Chemistry

Year:

2018

Language:

english

File:

PDF, 1.89 MB

english, 2018

19

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Amino Acid Activation

Nair, Nisanth N., Schreiner, Eduard, Marx, Dominik

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.69 MB

english, 2008

20

Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles

Namsani, Sadanandam, Nair, Nisanth N., Singh, Jayant K.

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

21

Mechanical response of two polyimides through coarse grained molecular dynamics simulations

Venkatesan, Sudarkodi, Sooraj, K, Nair, Nisanth, Basu, Sumit, Parandekar, Priya V, Sinha, Nishant K, Prakash, Om, Tsotsis, Tom

Journal:

Modelling and Simulation in Materials Science and Engineering

Year:

2017

Language:

english

File:

PDF, 4.15 MB

english, 2017

22

Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study

Kumar, Arun, Venkatesan, Sudarkodi, Parandekar, Priya V, Sinha, Nishant K, Prakash, Om, Nair, Nisanth, Basu, Sumit

Journal:

Modelling and Simulation in Materials Science and Engineering

Year:

2018

Language:

english

File:

PDF, 1.25 MB

english, 2018

23

Cyclometalated Ir(III) complexes containing N-aryl picolinamide ancillary ligands

Vadapalli Chandrasekhar, Bani Mahanti, Priyanka Bandipalli, Kotamarthi Bhanuprakash, Nisanth N. Nair

Journal:

Journal of Organometallic Chemistry

Year:

2011

Language:

english

File:

PDF, 807 KB

english, 2011

24

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Peptide Bond Formation and Peptide Hydrolysis

Schreiner, Eduard, Nair, Nisanth N., Marx, Dominik

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.49 MB

english, 2009

25

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms

Pollet, Rodolphe, Nair, Nisanth N., Marx, Dominik

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 3.76 MB

english, 2011

26

Excited State Relaxation Dynamics of Model Green Fluorescent Protein Chromophore Analogs: Evidence for Cis–Trans Isomerism

Rafiq, Shahnawaz, Rajbongshi, Basanta Kumar, Nair, Nisanth N., Sen, Pratik, Ramanathan, Gurunath

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.33 MB

english, 2011

27

A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones

Panjla, Apurva, Kaul, Grace, Shukla, Manjulika, Tripathi, Shubhandra, Nair, Nisanth N, Chopra, Sidharth, Verma, Sandeep

Journal:

Chemical Communications

Year:

2019

Language:

english

File:

PDF, 573 KB

english, 2019

28

Phase space and collective variable based simulation methods for studies of rare events

Paul, Sanjib, Nair, Nisanth N., Vashisth, Harish

Journal:

Molecular Simulation

Year:

2019

File:

PDF, 1.94 MB

2019

29

Segregation into Chiral Enantiomeric Conformations of an Achiral Molecule by Concomitant Polymorphism

Rajbongshi, Basanta Kumar, Nair, Nisanth N., Nethaji, M., Ramanathan, Gurunath

Journal:

Crystal Growth & Design

Year:

2012

Language:

english

File:

PDF, 4.87 MB

english, 2012

30

Mechanism of Nucleotidyltransfer Reaction and Role of Mg2+ Ion in Sugar Nucleotidyltransferases

Vithani, Neha, Prakash, Balaji, Nair, Nisanth N.

Journal:

Biophysical Journal

Year:

2020

File:

PDF, 1.31 MB

2020

31

Hydroxypalladation Precedes the Rate-Determining Step in the Wacker Oxidation of Ethene

Imandi, Venkataramana, Kunnikuruvan, Sooraj, Nair, Nisanth N.

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 2.19 MB

english, 2013

32

Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions

Mandal, Sagarmoy, Debnath, Jayashrita, Meyer, Bernd, Nair, Nisanth N.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.16 MB

english, 2018

33

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

Mandal, Sagarmoy, Nair, Nisanth N.

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.56 MB

2019

34

Quantum Mechanical Computations and Microkinetic Modeling to Obtain Mechanism and Kinetics of Oxidative Degradation of a Polyimide

Kunnikuruvan, Sooraj, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Basu, Sumit, Nair, Nisanth N.

Journal:

Macromolecular Theory and Simulations

Year:

2015

Language:

english

File:

PDF, 1.80 MB

english, 2015

35

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

Mandal, Sagarmoy, Nair, Nisanth N.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.56 MB

english, 2019

36

Thermodynamic and Kinetic Stabilities of Active Site Protonation States of Class C β-Lactamase

Tripathi, Ravi, Nair, Nisanth N.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 4.25 MB

english, 2012

37

Mercuric Ion Sensing by an Overlapping β-turn Containing Peptide

Tomar, Kalpana, Soni, Satyendra, Bhadauriya, Pratibha, Parihar, Rashmi, Ganesh, Subramaniam, Nair, Nisanth N., Ramanathan, Gurunath

Journal:

ChemistrySelect

Year:

2017

Language:

english

File:

PDF, 1.36 MB

english, 2017

38

Toward an Understanding of the Formation of Vanadia−Titania Catalysts

Nair, Nisanth N., Bredow, Thomas, Jug, Karl

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 327 KB

english, 2005

39

Mechanism of Meropenem Hydrolysis by New Delhi Metallo β-Lactamase

Tripathi, Ravi, Nair, Nisanth N.

Journal:

Year:

2015

Language:

english

File:

PDF, 3.34 MB

english, 2015

40

A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers

Debnath, Jayashrita, Kunnikuruvan, Sooraj, Sinha, Nishant, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N.

Journal:

Molecular Simulation

Year:

2017

Language:

english

File:

PDF, 2.63 MB

english, 2017

41

Correction to “Mechanistic Insights into the Brønsted Acid-Catalyzed Dehydration of β- d -Glucose to 5-Hydroxymethylfurfural under Ambient and Subcritical Conditions”

Kunnikuruvan, Sooraj, Nair, Nisanth N.

Journal:

Year:

2019

File:

PDF, 249 KB

2019

42

Elucidating the GTP Hydrolysis Mechanism in FeoB: A Hydrophobic Amino-Acid Substituted GTPase

Vithani, Neha, Batra, Sahil, Prakash, Balaji, Nair, Nisanth N.

Journal:

Year:

2017

Language:

english

File:

PDF, 524 KB

english, 2017

43

Molecular Insights into Avibactam Mediated Class C β-Lactamase Inhibition: Competition Between Reverse Acylation and Hydrolysis Through Desulfation

Das, Chandan Kumar, Nair, Nisanth N

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.97 MB

english, 2018

44

Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters

Forbert, Harald, Masia, Marco, Kaczmarek-Kedziera, Anna, Nair, Nisanth N., Marx, Dominik

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.10 MB

english, 2011

45

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes

Nair, Nisanth N., Schreiner, Eduard, Pollet, Rodolphe, Staemmler, Volker, Marx, Dominik

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 412 KB

english, 2008

46

Methanol synthesis on ZnO from molecular dynamics

Frenzel, Johannes, Kiss, Janos, Nair, Nisanth N., Meyer, Bernd, Marx, Dominik

Journal:

physica status solidi (b)

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

47

Controlling the sub-molecular motions to increase the glass transition temperature of polymers

Pandiyan, Sudharsan, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N., Basu, Sumit

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 549 KB

english, 2014

48

Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer

Kunnikuruvan, Sooraj, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.91 MB

english, 2016

49

Polymerization Mechanism and Cross-Link Structure of Nadic End-Capped Polymers: A Quantum Mechanical and Microkinetic Investigation

Kunnikuruvan, Sooraj, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N.

Journal:

Year:

2017

Language:

english

File:

PDF, 899 KB

english, 2017

50

Phase space and collective variable based simulation methods for studies of rare events

Paul, Sanjib, Nair, Nisanth N., Vashisth, Harish

Journal:

Molecular Simulation

Year:

2019

Language:

english

File:

PDF, 1.94 MB

english, 2019

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