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1

Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods

Baer, Roi, Head-Gordon, Martin

Journal:

Physical Review Letters

Année:

1997

Langue:

english

Fichier:

PDF, 143 KB

english, 1997

2

Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism

Cytter, Yael, Rabani, Eran, Neuhauser, Daniel, Preising, Martin, Redmer, Ronald, Baer, Roi

Journal:

Physical Review B

Année:

2019

Langue:

english

Fichier:

PDF, 1.18 MB

english, 2019

3

Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals

Baer, Roi, Rabani, Eran

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 316 KB

english, 2012

4

Tuned Range-Separated Hybrids in Density Functional Theory

Baer, Roi, Livshits, Ester, Salzner, Ulrike

Journal:

Annual Review of Physical Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2010

5

Magnetoresistance of nanoscale molecular devices based on Aharonov–Bohm interferometry

Hod, Oded, Baer, Roi, Rabani, Eran

Journal:

Journal of Physics Condensed Matter

Année:

2008

Langue:

english

Fichier:

PDF, 1.70 MB

english, 2008

6

A new generalized Kohn–Sham method for fundamental band-gaps in solids

Eisenberg, Helen R., Baer, Roi

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2009

7

Communication: Embedded fragment stochastic density functional theory

Neuhauser, Daniel, Baer, Roi, Rabani, Eran

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 453 KB

english, 2014

8

Density Functional Theory with Correct Long-Range Asymptotic Behavior

Baer, Roi, Neuhauser, Daniel

Journal:

Physical Review Letters

Année:

2005

Langue:

english

Fichier:

PDF, 97 KB

english, 2005

9

Ab initio study of the alternating current impedance of a molecular junction

Baer, Roi, Seideman, Tamar, Ilani, Shahal, Neuhauser, Daniel

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2004

10

Ground-State Degeneracies Leave Recognizable Topological Scars in the Electronic Density

Journal:

Physical Review Letters

Année:

2010

Langue:

english

Fichier:

PDF, 283 KB

english, 2010

11

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

Baer, Roi, Neuhauser, Daniel, Rabani, Eran

Journal:

Physical Review Letters

Année:

2013

Langue:

english

Fichier:

PDF, 370 KB

english, 2013

12

Chebyshev expansion methods for electronic structure calculations on large molecular systems

Baer, Roi, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 445 KB

english, 1997

13

Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials

Baer, Roi, Neuhauser, Daniel

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 385 KB

english, 2000

14

Sublinear scaling for time-dependent stochastic density functional theory

Gao, Yi, Neuhauser, Daniel, Baer, Roi, Rabani, Eran

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2015

15

Deviations from piecewise linearity in the solid-state limit with approximate density functionals

Vlček, Vojtěch, Eisenberg, Helen R., Steinle-Neumann, Gerd, Kronik, Leeor, Baer, Roi

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 868 KB

english, 2015

16

Inversion of Ultrafast Pump-Probe Spectroscopic Data

Baer, Roi, Kosloff, Ronnie

Journal:

Journal of Physical Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 1.39 MB

english, 1995

17

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory

Neuhauser, Daniel, Rabani, Eran, Cytter, Yael, Baer, Roi

Journal:

Journal of Physical Chemistry A

Année:

2016

Langue:

english

Fichier:

PDF, 1.47 MB

english, 2016

18

Stochastic self-consistent second-order Green's function method for correlation energies of large electronic systems

Neuhauser, Daniel, Baer, Roi, Zgid, Dominika

Journal:

Journal of Chemical Theory and Computation

Année:

2017

Langue:

english

Fichier:

PDF, 830 KB

english, 2017

19

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

Arnon, Eitam, Rabani, Eran, Neuhauser, Daniel, Baer, Roi

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 797 KB

english, 2017

20

Stochastic density functional theory at finite temperatures

Cytter, Yael, Rabani, Eran, Neuhauser, Daniel, Baer, Roi

Journal:

Physical Review B

Année:

2018

Langue:

english

Fichier:

PDF, 610 KB

english, 2018

21

Stochastic density functional theory

Fabian, Marcel D., Shpiro, Ben, Rabani, Eran, Neuhauser, Daniel, Baer, Roi

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2019

22

Energy window stochastic density functional theory

Chen, Ming, Baer, Roi, Neuhauser, Daniel, Rabani, Eran

Journal:

The Journal of Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 2.46 MB

english, 2019

23

Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory

Lee, Alex J., Chen, Ming, Li, Wenfei, Neuhauser, Daniel, Baer, Roi, Rabani, Eran

Journal:

Physical Review B

Année:

2020

Fichier:

PDF, 526 KB

2020

24

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

Chandra Saravanan, Yihan Shao, Roi Baer, Philip N. Ross, Martin Head–Gordon

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 92 KB

english, 2003

25

Obtaining the excited-state potential by inversion of photodissociation absorption spectra

Roi Baer, Ronnie Kosloff

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 707 KB

english, 1992

26

Density matrix description of laser-induced hot electron mediated photodesorption of NO from Pt(111)

Peter Saalfrank, Roi Baer, Ronnie Kosloff

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 1007 KB

english, 1994

27

A new method for numerical flux calculations in quantum molecular dynamics

Gil Katz, Roi Baer, Ronnie Kosloff

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 525 KB

english, 1995

28

Quantum interference in polycyclic hydrocarbon molecular wires

Derek Walter, Daniel Neuhauser, Roi Baer

Journal:

Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 236 KB

english, 2004

29

Rotational aspects of short-pulse population transfer in diatomic molecules

Y.B Band, S Kallush, Roi Baer

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 447 KB

english, 2004

30

A Hückel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire

Rosana Collepardo-Guevara, Derek Walter, Daniel Neuhauser, Roi Baer

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 441 KB

english, 2004

31

Theory of multiexciton generation in semiconductor nanocrystals

Eran Rabani, Roi Baer

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 638 KB

english, 2010

32

Prevalence of the adiabatic exchange-correlation potential approximation in time-dependent density functional theory

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2009

Langue:

english

Fichier:

PDF, 153 KB

english, 2009

33

Ab initio computation of molecular singlet–triplet energy differences using auxiliary field Monte Carlo

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 148 KB

english, 2001

34

Non-adiabatic couplings by time-dependent density functional theory

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 131 KB

english, 2002

35

Many-body scattering formalism of quantum molecular conductance

Roi Baer, Daniel Neuhauser

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 178 KB

english, 2003

36

A study of degenerate vibronic coupling effects on scattering processes: are resonances affected by degenerate vibronic coupling?

David M. Charutz, Roi Baer, Michael Baer

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 474 KB

english, 1997

37

Anti-coherence based molecular electronics: XOR-gate response

Roi Baer, Daniel Neuhauser

Journal:

Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 408 KB

english, 2002

38

Ab initio electrical conductance of a molecular wire

Roi Baer, Daniel Neuhauser

Journal:

International Journal of Quantum Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 225 KB

english, 2003

39

Avoiding self-repulsion in density functional description of biased molecular junctions

Roi Baer, Ester Livshits, Daniel Neuhauser

Journal:

Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 490 KB

english, 2006

40

Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 139 KB

english, 2000

41

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Kronik, Leeor, Stein, Tamar, Refaely-Abramson, Sivan, Baer, Roi

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2012

42

Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores

Andzelm, Jan, Rinderspacher, Berend C., Rawlett, Adam, Dougherty, Joseph, Baer, Roi, Govind, Niranjan

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 376 KB

english, 2009

43

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

Refaely-Abramson, Sivan, Baer, Roi, Kronik, Leeor

Journal:

Physical Review B

Année:

2011

Langue:

english

Fichier:

PDF, 344 KB

english, 2011

44

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

Stein, Tamar, Eisenberg, Helen, Kronik, Leeor, Baer, Roi

Journal:

Physical Review Letters

Année:

2010

Langue:

english

Fichier:

PDF, 356 KB

english, 2010

45

Variational grand-canonical electronic structure of Li+Li at ~104K with second-order perturbation theory corrections

Shlomit Jacobi, Roi Baer

Journal:

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

Année:

2012

Langue:

english

Fichier:

PDF, 968 KB

english, 2012

46

Combinatorial invariants and covariants as tools for conical intersections

Ryb, Itai, Baer, Roi

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 394 KB

english, 2004

47

The role of non adiabatic mechanisms in the dissociation dynamics of O2 on silver surfaces

Ofra Citri, Roi Baer, Ronnie Kosloff

Journal:

Surface Science

Année:

1996

Langue:

english

Fichier:

PDF, 1.54 MB

english, 1996

48

Quantum diffusion of hydrogen and deuterium on nickel (100)

Roi Baer, Yehuda Zeiri, Ronnie Kosloff

Journal:

Surface Science

Année:

1998

Langue:

english

Fichier:

PDF, 159 KB

english, 1998

49

Curvature and Frontier Orbital Energies in Density Functional Theory

Stein, Tamar, Autschbach, Jochen, Govind, Niranjan, Kronik, Leeor, Baer, Roi

Journal:

The Journal of Physical Chemistry Letters

Année:

2012

Langue:

english

Fichier:

PDF, 282 KB

english, 2012

50

Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems

Neuhauser, Daniel, Rabani, Eran, Baer, Roi

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2013