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NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
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NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates

Zimmermann, Nils. E. R. ; Vorselaars, Bart ; Espinosa, Jorge R. ; Quigley, David ; Smith, William R. ; Sanz, Eduardo ; Vega, Carlos ; Peters, Baron

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222838-222838 [Periódico revisado por pares]

United States: American Institute of Physics

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Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism
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Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism

Ditler, Edward ; Zimmermann, Tomáš ; Kumar, Chandan ; Luber, Sandra

Journal of chemical theory and computation, 2022-04, Vol.18 (4), p.2448-2461 [Periódico revisado por pares]

United States: American Chemical Society

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3
Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics
Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics
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Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

Zimmermann, Tomáš ; Vaníček, Jiří

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134102-134102 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
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Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Prlj, Antonio ; Begušić, Tomislav ; Zhang, Zhan Tong ; Fish, George Cameron ; Wehrle, Marius ; Zimmermann, Tomáš ; Choi, Seonghoon ; Roulet, Julien ; Moser, Jacques-Edouard ; Vaníček, Jiří

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2617-2626 [Periódico revisado por pares]

United States: American Chemical Society

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5
Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models
Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models
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Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

Zimmermann, Nils E. R ; Hannah, Daniel C ; Rong, Ziqin ; Liu, Miao ; Ceder, Gerbrand ; Haranczyk, Maciej ; Persson, Kristin A

The journal of physical chemistry letters, 2018-02, Vol.9 (3), p.628-634 [Periódico revisado por pares]

United States: American Chemical Society

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6
Kinetic Parameters for the Selective Hydrogenation of Acetylene on GaPd2 and GaPd
Kinetic Parameters for the Selective Hydrogenation of Acetylene on GaPd2 and GaPd
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Kinetic Parameters for the Selective Hydrogenation of Acetylene on GaPd2 and GaPd

Zimmermann, René R. ; Hahn, Tobias ; Reschetilowski, Wladimir ; Armbrüster, Marc

Chemphyschem, 2017-09, Vol.18 (18), p.2517-2525 [Periódico revisado por pares]

Weinheim: Wiley Subscription Services, Inc

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7
Density and speed of sound prediction for binary mixtures of water and ammonium-based ionic liquids using feedforward and cascade forward neural networks
Density and speed of sound prediction for binary mixtures of water and ammonium-based ionic liquids using feedforward and cascade forward neural networks
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Density and speed of sound prediction for binary mixtures of water and ammonium-based ionic liquids using feedforward and cascade forward neural networks

Zimmermann, Alexandre S. ; Mattedi, Silvana

Journal of molecular liquids, 2020-08, Vol.311, p.113212, Article 113212 [Periódico revisado por pares]

Elsevier B.V

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8
Path integral evaluation of equilibrium isotope effects
Path integral evaluation of equilibrium isotope effects
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Path integral evaluation of equilibrium isotope effects

Zimmermann, Tomáš ; Vaníček, Jiří

The Journal of chemical physics, 2009-07, Vol.131 (2), p.024111-024111-13 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation
Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation
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Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

Zimmermann, Tomáš ; Vaníček, Jiří

The Journal of chemical physics, 2012-03, Vol.136 (9), p.094106-094106-11 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Structure of Nb2O5―NaPO3 glasses by X-ray and neutron diffraction
Structure of Nb2O5―NaPO3 glasses by X-ray and neutron diffraction
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Structure of Nb2O5―NaPO3 glasses by X-ray and neutron diffraction

HOPPE, U ; DELEVOYE, L ; MONTAGNE, L ; ZIMMERMANN, M. V ; HANNON, A. C

Physical chemistry chemical physics : PCCP, 2013-06, Vol.15 (22), p.8520-8528 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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