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1

Garnets: Structure, compressibility, dynamics, and disorder

V. Milman, B. Winkler, R. H. Nobes, E. V. Akhmatskaya, C. J. Pickard, J. A. White

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2000

Language:

english

File:

PDF, 195 KB

english, 2000

2

Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v′ = 3) + D reaction

Sokolovski, D., Akhmatskaya, E., Echeverría-Arrondo, C., De Fazio, D.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.66 MB

english, 2015

3

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Lozano, Ariel, Escribano, Bruno, Akhmatskaya, Elena, Carrasco, Javier

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.89 MB

english, 2017

4

Modified Hamiltonian Monte Carlo for Bayesian inference

Radivojević, Tijana, Akhmatskaya, Elena

Journal:

Statistics and Computing

Year:

2019

File:

PDF, 1.52 MB

2019

5

Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential

Elena V. Akhmatskaya, Matthew D. Cooper, Neil A. Burton, Andrew J. Masters, Ian H. Hillier

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 269 KB

english, 1999

6

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, R. H. Nobes

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 243 KB

english, 2000

7

Calculation of transport collision integrals for a Lennard-Jones gas

E.V. Akhmatskaya, L.A. Pozhar

Journal:

USSR Computational Mathematics and Mathematical Physics

Year:

1986

Language:

english

File:

PDF, 512 KB

english, 1986

8

Extracting S-matrix poles for resonances from numerical scattering data: Type-II Padé reconstruction

D. Sokolovski, E. Akhmatskaya, S.K. Sen

Journal:

Computer Physics Communications

Year:

2011

Language:

english

File:

PDF, 467 KB

english, 2011

9

GSHMC: An efficient method for molecular simulation

Elena Akhmatskaya, Sebastian Reich

Journal:

Journal of Computational Physics

Year:

2008

Language:

english

File:

PDF, 843 KB

english, 2008

10

A comparison of generalized hybrid Monte Carlo methods with and without momentum flip

Elena Akhmatskaya, Nawaf Bou-Rabee, Sebastian Reich

Journal:

Journal of Computational Physics

Year:

2009

Language:

english

File:

PDF, 445 KB

english, 2009

11

Erratum to “A comparison of generalized hybrid Monte Carlo methods with and without momentum flip” [J. Comput. Phys. 228 (2009) 2256–2265]

Elena Akhmatskaya, Nawaf Bou-Rabee, Sebastian Reich

Journal:

Journal of Computational Physics

Year:

2009

Language:

english

File:

PDF, 380 KB

english, 2009

12

Meso-GSHMC: A stochastic algorithm for meso-scale constant temperature simulations

Elena Akhmatskaya, Sebastian Reich

Journal:

Procedia Computer Science

Year:

2011

Language:

english

File:

PDF, 255 KB

english, 2011

13

Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential

E.V. Akhmatskaya, M.D. Cooper, N.A. Burton, A.J. Masters, I.H. Hillier

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 613 KB

english, 1997

14

Computational chemistry on Fujitsu vector–parallel processors: Development and performance of applications software

Alistair P. Rendell, Andrey Bliznyuk, Thomas Huber, Ross H. Nobes, Elena V. Akhmatskaya, Herbert A. Früchtl, Paul W.-C. Kung, Victor Milman, Han Lung

Journal:

Parallel Computing

Year:

2000

Language:

english

File:

PDF, 517 KB

english, 2000

15

Dynamic modeling of the morphology of latex particles with in situ formation of graft copolymer

Elena Akhmatskaya, José M. Asua

Journal:

Journal of Polymer Science Part A: Polymer Chemistry

Year:

2012

Language:

english

File:

PDF, 1.53 MB

english, 2012

16

Classification of resonance Regge trajectories and a modified Mulholland formula

D. Sokolovski, E. Akhmatskaya

Journal:

Physics Letters A

Year:

2011

Language:

english

File:

PDF, 1.42 MB

english, 2011

17

Surface reconstructions on the (100) CoSi2 surface

S.D. Kenny, I. Goldfarb, E. Akhmatskaya, G.A.D. Briggs

Journal:

Surface Science

Year:

2000

Language:

english

File:

PDF, 295 KB

english, 2000

18

Structure and properties of aluminosilicate garnets and katoite: an ab initio study

R.H Nobes, E.V Akhmatskaya, V Milman, B Winkler, C.J Pickard

Journal:

Computational Materials Science

Year:

2000

Language:

english

File:

PDF, 132 KB

english, 2000

19

Exploration of the Mechanism of the Oxidation of Sulfur Dioxide and Bisulfite by Hydrogen Peroxide in Water Clusters Using Ab Initio Methods

Vincent, Mark A., Palmer, Ian J., Hillier, Ian H., Akhmatskaya, Elena

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 349 KB

english, 1998

20

Combining stochastic and deterministic approaches within high efficiency molecular simulations

Bruno Escribano, Elena Akhmatskaya, Jon I. Mujika

Journal:

Central European Journal of Mathematics

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

21

Improved Sampling for Simulations of Interfacial Membrane Proteins: Application of Generalized Shadow Hybrid Monte Carlo to a Peptide Toxin/Bilayer System

Wee, Chze Ling, Sansom, Mark S. P., Reich, Sebastian, Akhmatskaya, Elena

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 281 KB

english, 2008

22

A study of viscosity inhomogeneity in porous media

Akhmatskaya, E., Todd, B. D., Daivis, P. J., Evans, D. J., Gubbins, K. E., Pozhar, L. A.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 531 KB

english, 1997

23

Dynamic modeling of the morphology of multiphase waterborne polymer particles

Elena Akhmatskaya, José M. Asua

Journal:

Colloid & Polymer Science

Year:

2013

Language:

english

File:

PDF, 1.50 MB

english, 2013

24

‘Superluminal paradox’ in wave packet propagation and its quantum mechanical resolution

Sokolovski, D., Akhmatskaya, E.

Journal:

Annals of Physics

Year:

2013

Language:

english

File:

PDF, 792 KB

english, 2013

25

Multiscale Simulations of the Antimicrobial Peptide Maculatin 1.1: Water Permeation through Disordered Aggregates

Parton, Daniel L., Akhmatskaya, Elena V., Sansom, Mark S. P.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 3.73 MB

english, 2012

26

Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections

Akhmatskaya, E., Sokolovski, D., Echeverría-Arrondo, C.

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 1.44 MB

english, 2014

27

Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release

Mujika, J. I., Escribano, B., Akhmatskaya, E., Ugalde, J. M., Lopez, X.

Journal:

Year:

2012

Language:

english

File:

PDF, 529 KB

english, 2012

28

Multiple-time-stepping generalized hybrid Monte Carlo methods

Escribano, Bruno, Akhmatskaya, Elena, Reich, Sebastian, Azpiroz, Jon M.

Journal:

Journal of Computational Physics

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

29

Impact of Competitive Processes on Controlled Radical Polymerization

Ballard, Nicholas, Rusconi, Simone, Akhmatskaya, Elena, Sokolovski, Dmitri, de la Cal, José C., Asua, José M.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.60 MB

english, 2014

30

Formation of H2SO4 from SO3 and H2O, catalysed in water clusters

Akhmatskaya, E. V., Apps, C. J., Hillier, I. H., Masters, A. J., Watt, N. E., Whitehead, J. C.

Journal:

Chemical Communications

Year:

1997

Language:

english

File:

PDF, 53 KB

english, 1997

31

Computer simulation of water clusters containing an H2O–O2 charge-transfer complex

Dos Santos, D. H. V., Vaughn, S. J., Akhmatskaya, E. V., Vincent, M. A., Masters, A. J.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 254 KB

english, 1997

32

Hydrolysis of SO3 and ClONO2 in water clusters A combined experimental and theoretical study

Akhmatskaya, E. V., Apps, C. J., Hillier, I. H., Masters, A. J., Palmer, I. J., Watt, N. E., and J. C. Whitehead, M. A. Vincent

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 282 KB

english, 1997

33

Numerical simulation of extreme wave runup during storm events in Tramandaí Beach, Rio Grande do Sul, Brazil

Guimarães, Pedro Veras, Farina, Leandro, Toldo, Elirio, Diaz-Hernandez, Gabriel, Akhmatskaya, Elena

Journal:

Coastal Engineering

Year:

2015

Language:

english

File:

PDF, 4.16 MB

english, 2015

34

Constant pressure hybrid Monte Carlo simulations in GROMACS

Fernández-Pendás, Mario, Escribano, Bruno, Radivojević, Tijana, Akhmatskaya, Elena

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 979 KB

english, 2014

35

Hartman effect and weak measurements that are not really weak

Sokolovski, D., Akhmatskaya, E.

Journal:

Physical Review A

Year:

2011

Language:

english

File:

PDF, 184 KB

english, 2011

36

Density-functional study of the stabilization of the Si(001) dimer vacancy by Ni

Horsfield, Andrew, Akhmatskaya, Elena, Nobes, Ross, Andzelm, Jan, Fitzgerald, George, Govind, Niranjan

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 193 KB

english, 2002

37

Monte Carlo simulation of F[sup −](H[sub 2]O)[sub 4] using an ab initio potential

Vaughn, Simon J., Akhmatskaya, Elena V., Vincent, Mark A., Masters, Andrew J., Hillier, Ian H.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 399 KB

english, 1999

38

Interference mechanism of seemingly superluminal tunneling

Sokolovski, D., Akhmatskaya, E.

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 253 KB

english, 2013

39

Structural properties of garnets under pressure: An ab initio study

Akhmatskaya, E. V., Nobes, R. H., Milman, V., Winkler, B.

Journal:

Zeitschrift für Kristallographie

Year:

1999

Language:

english

File:

PDF, 2.44 MB

english, 1999

40

Non-Markovian models of the growth of a polymer chain

Sokolovski, D., Rusconi, S., Akhmatskaya, E., Asua, J. M.

Journal:

Proceedings Mathematical Physical & Engineering Sciences

Year:

2015

Language:

english

File:

PDF, 910 KB

english, 2015

41

Relative frequencies of constrained events in stochastic processes: An analytical approach

Rusconi, S., Akhmatskaya, E., Sokolovski, D., Ballard, N., de la Cal, J. C.

Journal:

Physical Review E

Year:

2015

Language:

english

File:

PDF, 328 KB

english, 2015

42

Bonding and dynamics of Mg in pyrope: a theoretical investigation

Winkler, Björn, Milman, Victor, Akhmatskaya, Elena V., Nobes, Ross H.

Journal:

American Mineralogist

Year:

2000

Language:

english

File:

PDF, 235 KB

english, 2000

43

Adaptive multi-stage integrators for optimal energy conservation in molecular simulations

Fernández-Pendás, Mario, Akhmatskaya, Elena, Sanz-Serna, J.M.

Journal:

Journal of Computational Physics

Year:

2016

Language:

english

File:

PDF, 978 KB

english, 2016

44

Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine\(\hbox {NaFePO}_4\)

Escribano, Bruno, Lozano, Ariel, Radivojević, Tijana, Fernández-Pendás, Mario, Carrasco, Javier, Akhmatskaya, Elena

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2017

Language:

english

File:

PDF, 1.30 MB

english, 2017

45

Adaptive splitting integrators for enhancing sampling efficiency of modified Hamiltonian Monte Carlo methods in molecular simulation

Akhmatskaya, Elena, Fernandez-Pendas, Mario, Radivojevic, Tijana, Sanz-Serna, Jesus Maria

Journal:

Year:

2017

Language:

english

File:

PDF, 936 KB

english, 2017

46

Reexamination of continuous fuzzy measurement on two-level systems

Sokolovski, D., Rusconi, S., Brouard, S., Akhmatskaya, E.

Journal:

Physical Review A

Year:

2017

Language:

english

File:

PDF, 1.44 MB

english, 2017

47

An even simpler understanding of quantum weak values

Sokolovski, Dmitri, Akhmatskaya, Elena

Journal:

Annals of Physics

Year:

2017

Language:

english

File:

PDF, 610 KB

english, 2017

48

Revealing the Mechanism of Sodium Diffusion in NaxFePO4 using an Improved Force Field

Bonilla, Mauricio R., Lozano, Ariel, Escribano, Bruno, Carrasco, Javier, Akhmatskaya, Elena

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 3.24 MB

english, 2018

49

Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods

Radivojević, Tijana, Fernández-Pendás, Mario, Sanz-Serna, Jesús María, Akhmatskaya, Elena

Journal:

Journal of Computational Physics

Year:

2018

Language:

english

File:

PDF, 585 KB

english, 2018

50

No time at the end of the tunnel

Sokolovski, D., Akhmatskaya, E.

Journal:

Communications Physics

Year:

2018

Language:

english

File:

PDF, 798 KB

english, 2018

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