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1

Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO 2 interfaces

English, Niall J., Kavathekar, Ritwik S., MacElroy, J.M.D.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 437 KB

english, 2012

2

Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

Cao, Huayu, English, Niall J., MacElroy, J. M. D.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1024 KB

english, 2013

3

Kinetic study on electro-nucleation of water in a heterogeneous propane nano-bubble system to form polycrystalline ice I c

Ghaani, Mohammad Reza, English, Niall J.

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 4.36 MB

2020

4

Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface

Kavathekar, Ritwik S., Dev, Pratibha, English, Niall J., MacElroy, J.M.D.

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 1.41 MB

english, 2011

5

Molecular dynamics simulations of liquid water using various long-range electrostatics techniques

English *, Niall J.

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 448 KB

english, 2005

6

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

McDonnell, Kevin A., Wadnerkar, Nitin, English, Niall J., Rahman, Mahfujur, Dowling, Denis

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 2.01 MB

english, 2013

7

Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: A classical and ab initio molecular simulation study

Bandaru, Sateesh, English, Niall J., MacElroy, J. M. D.

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 883 KB

english, 2014

8

Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: Molecular dynamics and quantum chemical studies

El-Hendawy, Morad M., Garate, José-Antonio, English, Niall J., O’Reilly, Stephen, Mooney, Damian A.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.94 MB

english, 2012

9

Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage

Bandaru, Sateesh, English, Niall J., Phillips, Andrew D., MacElroy, J.M.D.

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

10

Ionic liquids in external electric and electromagnetic fields: a molecular dynamics study

English, Niall J., Mooney, Damian A., O’Brien, Stephen

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 1.61 MB

english, 2011

11

Dipolar response and hydrogen-bond kinetics in liquid water in square-wave time-varying electric fields

Reale, Riccardo, English, Niall J., Marracino, Paolo, Liberti, Micaela, Apollonio, Francesca

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 641 KB

english, 2014

12

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

English, Niall J., Waldron, Conor J.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 8.10 MB

english, 2015

13

Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

Gorman, Paul D., English, Niall J., MacElroy, J. M. D.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 341 KB

english, 2012

14

Formation and properties of water from quartz and hydrogen at high pressure and temperature

Futera, Zdenek, Yong, Xue, Pan, Yuanming, Tse, John S., English, Niall J.

Journal:

Earth and Planetary Science Letters

Year:

2017

Language:

english

File:

PDF, 2.39 MB

english, 2017

15

Vibrational Modes of Hydrogen Hydrates: A First-Principles Molecular Dynamics and Raman Spectra Study

Futera, Zdenek, Celli, Milva, del Rosso, Leonardo, Burnham, Christian J., Ulivi, Lorenzo, English, Niall J.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.34 MB

english, 2017

16

Near-microsecond human aquaporin 4 gating dynamics in static and alternating external electric fields: Non-equilibrium molecular dynamics

English, Niall J., Garate, José-A.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 5.20 MB

english, 2016

17

Corrigendum to “Formation and properties of water from quartz and hydrogen at high pressure and temperature” [Earth Planet. Sci. Lett. 461 (2017) 54–60]

Futera, Zdenek, Yong, Xue, Pan, Yuanming, Tse, John S., English, Niall J.

Journal:

Earth and Planetary Science Letters

Year:

2017

Language:

english

File:

PDF, 229 KB

english, 2017

18

A systematic study via ab-initio MD of the effect solvation by room temperature ionic liquid has on the structure of a chromophore-titania interface

Byrne, Aaron, English, Niall J.

Journal:

Computational Materials Science

Year:

2018

Language:

english

File:

PDF, 4.39 MB

english, 2018

19

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

Burnham, Christian J., Futera, Zdenek, English, Niall J.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.16 MB

english, 2018

20

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

Ghaani, Mohammad Reza, English, Niall J.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 4.44 MB

english, 2018

21

Thermal Conductivity of Solids from First-Principles Molecular-Dynamics Calculations

Tse, John S, English, Niall Joseph, Yin, Ketao, Iitaka, Toshiaki

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.13 MB

english, 2018

22

Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study

Bandaru, Sateesh, English, Niall, Phillips, Andrew, MacElroy, J.

Journal:

Year:

2017

Language:

english

File:

PDF, 4.06 MB

english, 2017

23

Vibrational, energetic-dynamical and dissociation properties of water clusters in static electric fields: Non-equilibrium molecular-dynamics insights

Chakraborty, Somendra Nath, English, Niall J.

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 1.59 MB

english, 2018

24

Hydrogen-/propane-hydrate decomposition: thermodynamic and kinetic analysis

Ghaani, Mohammad Reza, English, Niall J.

Journal:

Molecular Physics

Year:

2019

File:

PDF, 1.99 MB

2019

25

Electric-Field Control of Neon Uptake and Release to and from Clathrate Hydrates

Krishnan, Yogeshwaran, Ghaani, Mohammad Reza, English, Niall J.

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 6.04 MB

english, 2019

26

Massive generation of metastable bulk nanobubbles in water by external electric fields

Ghaani, Mohammad Reza, Kusalik, Peter G., English, Niall J.

Journal:

Science Advances

Year:

2020

File:

PDF, 744 KB

2020

27

Influence of external static and alternating electric fields on self-diffusion of water from molecular dynamics

Boyd, Stephanie J., Krishnan, Yogeshwaran, Ghaani, Mohammad Reza, English, Niall J.

Journal:

Journal of Molecular Liquids

Year:

2020

File:

PDF, 2.03 MB

2020

28

ChemInform Abstract: Prediction of Henry′s Law Constants by a Quantitative Structure—Property Relationship and Neural Networks.

Niall J. English, Daniel G. Carroll

Journal:

Year:

2001

File:

PDF, 25 KB

2001

29

First-principles calculation of electronic structure of V-doped anatase TiO2

Run Long, Niall J. English

Journal:

Year:

2010

Language:

english

File:

PDF, 702 KB

english, 2010

30

New Insights into the Band-Gap Narrowing of (N, P)-Codoped TiO2 from Hybrid Density Functional Theory Calculations

Run Long, Niall J. English

Journal:

Year:

2011

Language:

english

File:

PDF, 931 KB

english, 2011

31

Structural and dynamical properties of methane clathrate hydrates

Niall J. English, J. M. D. Macelroy

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

32

Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide

Gleb Y. Solomentsev, Niall J. English, Damian A. Mooney

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

33

Methane hydrate research at NETL: Research to make methane production from hydrates a reality

Charles E. Taylor, Dirk D. Link, Niall English

Journal:

Journal of Petroleum Science and Engineering

Year:

2007

Language:

english

File:

PDF, 939 KB

english, 2007

34

Effects of an external electromagnetic field on rutile Tio2: A molecular dynamics study

Niall J. English, Dan C. Sorescu, J. Karl Johnson

Journal:

Journal of Physics and Chemistry of Solids

Year:

2006

Language:

english

File:

PDF, 718 KB

english, 2006

35

Electrical conductivity and dipolar relaxation of binary dimethylimidazolium chloride–water solutions: A molecular dynamics study

Niall J. English, Damian A. Mooney, Stephen W. O'Brien

Journal:

Journal of Molecular Liquids

Year:

2010

Language:

english

File:

PDF, 717 KB

english, 2010

36

Estimation of zeta potentials of titania nanoparticles by molecular simulation

Niall J. English, William F. Long

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2009

Language:

english

File:

PDF, 603 KB

english, 2009

37

Electronic structures of N- and C-doped NiO from first-principles calculations

Run Long, Niall J. English, Damian A. Mooney

Journal:

Physics Letters A

Year:

2010

Language:

english

File:

PDF, 569 KB

english, 2010

38

Fusion of contrast-enhanced breast MR and mammographic imaging data

Christian P. Behrenbruch, Kostas Marias, Paul A. Armitage, Margaret Yam, Niall Moore, Ruth E. English, Jane Clarke, Michael Brady

Journal:

Medical Image Analysis

Year:

2003

Language:

english

File:

PDF, 7.33 MB

english, 2003

39

Calculation of binding affinities of HIV-1 RT and β-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches

Niall J. English

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 1.02 MB

english, 2007

40

A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide

Morad M. El-Hendawy, Niall J. English, Damian A. Mooney

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 454 KB

english, 2011

41

Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations

Run Long, Niall J. English

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 1.34 MB

english, 2010

42

Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2

Run Long, Niall J. English

Journal:

Physics Letters A

Year:

2009

Language:

english

File:

PDF, 615 KB

english, 2009

43

Band gap engineering of (N, Ta)-codoped TiO2: A first-principles calculation

Run Long, Niall J. English

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

44

Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations

Run Long, Niall J. English

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

45

Tailoring the electronic structure of TiO_{2} by cation codoping from hybrid density functional theory calculations

Long, Run, English, Niall

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 603 KB

english, 2011

46

Guest and host contributions towards thermal conduction in various polymorphs of methane hydrate

Niall J. English, John S. Tse

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 205 KB

english, 2010

47

Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells

Agrawal, Saurabh, English, Niall J., Thampi, K. Ravindranathan, MacElroy, J. M. D.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.66 MB

english, 2012

48

Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine–Donor Dyes on Titania for Dye-Sensitized Solar Cells

Dev, Pratibha, Agrawal, Saurabh, English, Niall J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 656 KB

english, 2013

49

Thermal Conductivity of Methane Hydrate from Experiment and Molecular Simulation

Rosenbaum, Eilis J., English, Niall J., Johnson, J. Karl, Shaw, David W., Warzinski, Robert P.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 395 KB

english, 2007

50

Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole

Awad, Mohamed K., El-Hendawy, Morad M., Fayed, Tarek A., Etaiw, Safaa Eldin H., English, Niall J.

Journal:

Photochemical & Photobiological Sciences

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

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