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1

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

Habershon, Scott, Manolopoulos, David E., Markland, Thomas E., Miller, Thomas F.

Journal:

Annual Review of Physical Chemistry

Year:

2013

Language:

english

File:

PDF, 649 KB

english, 2013

2

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice

Markland, Thomas E., Habershon, Scott, Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 805 KB

english, 2008

3

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach

Spura, Thomas, John, Christopher, Habershon, Scott, Kühne, Thomas D.

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1000 KB

english, 2015

4

Linear dependence and energy conservation in Gaussian wavepacket basis sets

Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 681 KB

english, 2012

5

Zero-point energy and tunnelling: general discussion

Althorpe, Stuart C., Alvertis, Antonios M., Barford, William, Benson, Raz L., Burghardt, Irene, Giannini, Samuele, Habershon, Scott, Hammes-Schiffer, Sharon, Hay, Sam, Iyengar, Srinivasan, Kelly, Aaro

Journal:

Faraday Discussions

Year:

2020

File:

PDF, 552 KB

2020

6

Determining Molecular Structures and Conformations Directly from Electron Diffraction using a Genetic Algorithm

Scott Habershon, Ahmed H. Zewail

Journal:

Year:

2006

Language:

english

File:

PDF, 390 KB

english, 2006

7

Advantages of a Redefinition of Variable-Space in Direct-Space Structure Solution from Powder X-Ray Diffraction Data

Zhongfu Zhou, Veronique Siegler, Eugene Y. Cheung, Scott Habershon, Kenneth D. M. Harris, Roy L. Johnston

Journal:

Year:

2007

Language:

english

File:

PDF, 123 KB

english, 2007

8

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data

Scott Habershon, Kenneth D. M. Harris, Roy L. Johnston

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 186 KB

english, 2003

9

An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data

Scott Habershon, Eugene Y. Cheung, Kenneth D.M. Harris, Roy L. Johnston

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 184 KB

english, 2004

10

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

Xinchuan Huang, Scott Habershon, Joel M. Bowman

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 217 KB

english, 2008

11

Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data

Scott Habershon, Kenneth D.M. Harris, Roy L. Johnston, Giles W. Turner, Jennifer M. Johnston

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 322 KB

english, 2002

12

Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data

Oliver J Lanning, Scott Habershon, Kenneth D.M Harris, Roy L Johnston, Benson M Kariuki, Emilio Tedesco, Giles W Turner

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 168 KB

english, 2000

13

Free energy calculations for a flexible water model

Habershon, Scott, Manolopoulos, David E.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.12 MB

english, 2011

14

Thermodynamic integration from classical to quantum mechanics

Habershon, Scott, Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 527 KB

english, 2011

15

Competing quantum effects in the dynamics of a flexible water model

Habershon, Scott, Markland, Thomas E., Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 528 KB

english, 2009

16

Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics

Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 938 KB

english, 2012

17

Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contextsBased on the presentation given at CrystEngComm Discussion, 29th June?1st July 2002, Bristol, UK.

Harris, Kenneth D. M., Johnston, Roy L., Cheung, Eugene Y., Turner, Giles W., Habershon, Scott, Albesa-Jov�, David, Tedesco, Emilio, Kariuki, Benson M.

Journal:

Year:

2002

Language:

english

File:

PDF, 4.51 MB

english, 2002

18

Path integral density matrix dynamics: A method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems

Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 711 KB

english, 2013

19

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

Habershon, Scott, Fanourgakis, George S., Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 480 KB

english, 2008

20

Powder Diffraction Indexing as a Pattern Recognition Problem: A New Approach for Unit Cell Determination Based on an Artificial Neural Network

Habershon, Scott, Cheung, Eugene Y., Harris, Kenneth D. M., Johnston, Roy L.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 72 KB

english, 2004

21

Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes

Greig, Lyndsey M., Kariuki, Benson M., Habershon, Scott, Spencer, Neil, Johnston, Roy L., Harris, Kenneth D. M., Philp, Douglas

Journal:

New Journal of Chemistry

Year:

2002

Language:

english

File:

PDF, 497 KB

english, 2002

22

Zero-point energy effects in anion solvation shells

Habershon, Scott

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

23

Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data

Habershon, Scott, Albesa-Jové, David, Cheung, Eugene Y., Turner, Giles W., Johnston, Roy L., Harris, Kenneth D.M.

Journal:

Materials Science Forum

Year:

2004

Language:

english

File:

PDF, 358 KB

english, 2004

24

Simulating thermal motion in crystalline phase-I ammonia

Reilly, Anthony M., Habershon, Scott, Morrison, Carole A., Rankin, David W. H.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 880 KB

english, 2010

25

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

Habershon, Scott, Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 587 KB

english, 2009

26

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

Mizukami, Wataru, Habershon, Scott, Tew, David P.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 753 KB

english, 2014

27

Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum

Alavi *, Ali, Brown, R. Julian C., Habershon, Scott, Harris *, Kenneth D. M., Johnston *, Roy L.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

28

Basis Set Generation for Quantum Dynamics Simulations Using Simple Trajectory-Based Methods

Saller, Maximilian A. C., Habershon, Scott

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 836 KB

english, 2015

29

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics

Habershon, Scott, Braams, Bastiaan J., Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 252 KB

english, 2007

30

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

Reilly, Anthony M., Habershon, Scott, Morrison, Carole A., Rankin, David W. H.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 903 KB

english, 2010

31

Developments in genetic algorithm techniques for structure solution from powder diffraction data

Harris, Kenneth D. M., Habershon, Scott, Cheung, Eugene Y., Johnston, Roy L.

Journal:

Zeitschrift für Kristallographie

Year:

2004

Language:

english

File:

PDF, 441 KB

english, 2004

32

Ultrafast Photoprotecting Sunscreens in Natural Plants

Baker, Lewis A, Horbury, Michael D, Greenough, Simon E., Allais, Florent, Walsh, Patrick S., Habershon, Scott, Stavros, Vasilios G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

33

Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling

Habershon, Scott

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 2.02 MB

english, 2016

34

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

John, Christopher, Spura, Thomas, Habershon, Scott, Kühne, Thomas D.

Journal:

Physical Review E

Year:

2016

Language:

english

File:

PDF, 338 KB

english, 2016

35

Non-adiabatic reactions: general discussion

Althorpe, Stuart C., Ananth, Nandini, Angulo, Gonzalo, Astumian, Raymond Dean, Beniwal, Vijay, Blumberger, Jochen, Bolhuis, Peter G., Ensing, Bernd, Glowacki, David R., Habershon, Scott, Hammes-Schiff

Journal:

Faraday Discussions

Year:

2016

Language:

english

File:

PDF, 482 KB

english, 2016

36

Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces

Richings, Gareth W., Habershon, Scott

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 921 KB

english, 2017

37

UV-light promoted C–H bond activation of benzene and fluorobenzenes by an iridium( i ) pincer complex

Hauser, Simone A., Emerson-King, Jack, Habershon, Scott, Chaplin, Adrian B.

Journal:

Chemical Communications

Year:

2017

Language:

english

File:

PDF, 1.79 MB

english, 2017

38

Ultrafast Transient Absorption Spectroscopy of the Sunscreen Constituent Ethylhexyl Triazone

Baker, Lewis A., Clark, Sarah L., Habershon, Scott, Stavros, Vasilios G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

39

Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.38 MB

english, 2015

40

Quantum dynamics with short-time trajectories and minimal adaptive basis sets

Saller, Maximilian A. C., Habershon, Scott

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017

41

Robustness, efficiency, and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex

Baker, Lewis A., Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.14 MB

english, 2015

42

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces

Richings, Gareth W., Habershon, Scott

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 845 KB

english, 2017

43

Accelerated path-integral simulations using ring-polymer interpolation

Buxton, Samuel J., Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 506 KB

english, 2017

44

Harmonic-phase path-integral approximation of thermal quantum correlation functions

Robertson, Christopher, Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.72 MB

english, 2018

45

Photosynthesis, pigment–protein complexes and electronic energy transport: simple models for complicated processes

Baker, Lewis A., Habershon, Scott

Journal:

Science Progress

Year:

2017

Language:

english

File:

PDF, 4.62 MB

english, 2017

46

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

Richings, Gareth W., Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 717 KB

english, 2018

47

Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation

Richings, Gareth W., Robertson, Christopher, Habershon, Scott

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 501 KB

english, 2018

48

Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?

Richings, Gareth, Robertson, Christopher, Habershon, Scott

Journal:

Faraday Discussions

Year:

2019

File:

PDF, 1.54 MB

2019

49

Automatic Proposal of Multi-Step Reaction Mechanisms Using a Graph-Driven Search

Ismail, Idil, Stuttaford-Fowler, Holly, Ochan-Ashok, Curtis, Robertson, Christopher, Habershon, Scott

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 2.14 MB

english, 2019

50

The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

Buxton, Samuel J., Quigley, David, Habershon, Scott

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.10 MB

2019

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