Roi Baer
Roi Baer
Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem
Verifierad e-postadress på huji.ac.il - Startsida
TitelCiteras avÅr
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
12262015
Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory
T Stein, L Kronik, R Baer
Journal of the American Chemical Society 131 (8), 2818-2820, 2009
5702009
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
L Kronik, T Stein, S Refaely-Abramson, R Baer
Journal of Chemical Theory and Computation 8 (5), 1515-1531, 2012
5082012
Tuned range-separated hybrids in density functional theory
R Baer, E Livshits, U Salzner
Annual review of physical chemistry 61, 85-109, 2010
4822010
Density functional theory with correct long-range asymptotic behavior
R Baer, D Neuhauser
Physical review letters 94 (4), 043002, 2005
3642005
Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method
T Stein, H Eisenberg, L Kronik, R Baer
Physical review letters 105 (26), 266802, 2010
3212010
A well-tempered density functional theory of electrons in molecules
E Livshits, R Baer
Physical Chemistry Chemical Physics 9 (23), 2932-2941, 2007
3162007
Electrical or photocontrol of the rotary motion of a metallacarborane
MF Hawthorne, JI Zink, JM Skelton, MJ Bayer, C Liu, E Livshits, R Baer, ...
Science 303 (5665), 1849-1851, 2004
2702004
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
T Stein, L Kronik, R Baer
The Journal of chemical physics 131 (24), 244119, 2009
2592009
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
S Refaely-Abramson, R Baer, L Kronik
Physical Review B 84 (7), 075144, 2011
2452011
Phase coherent electronics: a molecular switch based on quantum interference
R Baer, D Neuhauser
Journal of the American Chemical Society 124 (16), 4200-4201, 2002
2072002
Charge-transfer-like π→ π* excitations in time-dependent density functional theory: A conundrum and its solution
N Kuritz, T Stein, R Baer, L Kronik
Journal of chemical theory and computation 7 (8), 2408-2415, 2011
1942011
Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional
S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ...
Physical review letters 109 (22), 226405, 2012
1902012
Koopmans’ springs to life
U Salzner, R Baer
The Journal of chemical physics 131 (23), 231101, 2009
1592009
Gap renormalization of molecular crystals from density-functional theory
S Refaely-Abramson, S Sharifzadeh, M Jain, R Baer, JB Neaton, L Kronik
Physical Review B 88 (8), 081204, 2013
1402013
Phase space approach for optimizing grid representations: The mapped Fourier method
E Fattal, R Baer, R Kosloff
Physical Review E 53 (1), 1217, 1996
1401996
Sparsity of the density matrix in Kohn-Sham density functional theory and an assessment of linear system-size scaling methods
R Baer, M Head-Gordon
Physical review letters 79 (20), 3962, 1997
1391997
Quantum interference in polycyclic hydrocarbon molecular wires
D Walter, D Neuhauser, R Baer
Chemical physics 299 (1), 139-145, 2004
1372004
A study of conical intersection effects on scattering processes: The validity of adiabatic single‐surface approximations within a quasi‐Jahn–Teller model
R Baer, DM Charutz, R Kosloff, M Baer
The Journal of chemical physics 105 (20), 9141-9152, 1996
1321996
Ab initio study of the alternating current impedance of a molecular junction
R Baer, T Seideman, S Ilani, D Neuhauser
The Journal of chemical physics 120 (7), 3387-3396, 2004
1282004
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Artiklar 1–20