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Faculty of Physics and Center for Computational Materials Science
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top-articles
Faculty of Physics and Center for Computational Materials Science
168
(top 1%)
papers
13.0K
(top 1%)
citations
51
(top 1%)
h
-index
113
(top 1%)
g
-index
173
all documents
13.5K
doc citations
845
citing journals
Top Articles
#
Title
Journal
Year
Citations
1
Ab‐initio
simulations of materials using VASP: Density‐functional theory and beyond
Journal of Computational Chemistry
2008
2,717
2
Reproducibility in density functional theory calculations of solids
Science
2016
1,113
3
Quasiparticle band structure based on a generalized Kohn-Sham scheme
Physical Review B
2007
483
4
Towards an exact description of electronic wavefunctions in real solids
Nature
2013
440
5
TiO
2
Rutile and Anatase">Direct View at Excess Electrons in
TiO
2
Rutile and Anatase
Physical Review Letters
2014
373
6
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
Physical Review Letters
2010
330
7
Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
Physical Review B
2008
327
8
Improved hybrid functional for solids: The HSEsol functional
Journal of Chemical Physics
2011
292
9
Cu
2
ZnSnS
4
photovoltaic material">Defect formation and phase stability of
Cu
2
ZnSnS
4
photovoltaic material
Physical Review B
2010
287
10
Polarons in materials
Nature Reviews Materials
2021
273
11
Band alignment of semiconductors from density-functional theory and many-body perturbation theory
Physical Review B
2014
271
12
Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal–Organic Framework
Angewandte Chemie - International Edition
2011
249
13
Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
Scientific Reports
2016
234
14
Making the random phase approximation to electronic correlation accurate
Journal of Chemical Physics
2009
227
15
Adsorption and diffusion of water on graphene from first principles
Physical Review B
2011
218
16
Ionization Potentials of Solids: The Importance of Vertex Corrections
Physical Review Letters
2014
184
17
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
Physical Review B
2011
180
18
G
W
calculations using plane waves and pseudopotentials">Predictive
G
W
calculations using plane waves and pseudopotentials
Physical Review B
2014
157
19
Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
Journal of Chemical Physics
2010
147
20
d
0
→
3
d
8
transition-metal perovskites La
Screened hybrid functional applied to 3
d
0
→
3
d
8
transition-metal perovskites La
Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
Physical Review B
2014
138
22
Assessment of correlation energies based on the random-phase approximation
New Journal of Physics
2012
137
23
Shear deformation, ideal strength, and stacking fault formation of fcc metals: A density-functional study of Al and Cu
Physical Review B
2009
135
24
Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations
Journal of Chemical Theory and Computation
2014
117
25
G
W
: Towards fast quasiparticle calculations">Cubic scaling
G
W
: Towards fast quasiparticle calculations
Physical Review B
2016
113
26
Behavior of Methylammonium Dipoles in MAPbX
3
(X = Br and I)
Journal of Physical Chemistry Letters
2017
103
27
Charge Trapping at the Step Edges of TiO
2
Anatase (101)
Angewandte Chemie - International Edition
2014
102
28
Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
Physical Review B
2012
101
29
Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization
Physical Review B
2015
101
30
Single-file water in nanopores
Physical Chemistry Chemical Physics
2011
99
31
Mechanisms of the Wurtzite to Rocksalt Transformation in CdSe Nanocrystals
Physical Review Letters
2006
98
32
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
Nature Communications
2018
90
33
Polarity compensation mechanisms on the perovskite surface KTaO
3
(001)
Science
2018
85
34
Hybrid functionals applied to perovskites
Journal of Physics Condensed Matter
2014
81
35
TiO
2
(
110
)
">Interplay between Adsorbates and Polarons: CO on Rutile
TiO
2
(
110
)
Physical Review Letters
2019
76
36
GW
100: A Plane Wave Perspective for Small Molecules
Journal of Chemical Theory and Computation
2017
74
37
First-principles study of magnetism at grain boundaries in iron and nickel
Physical Review B
2008
73
38
Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories
Physical Review Letters
2013
69
39
Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
Physical Review B
2011
67
40
TiO
2
(110) surface">Formation and dynamics of small polarons on the rutile
TiO
2
(110) surface
Physical Review B
2018
67
41
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advancedab initiomethods
Physical Review B
2011
66
42
Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An
ab initio
molecular dynamics perspective
Physical Review B
2016
62
43
Geometric and magnetic properties of Pt clusters supported on graphene: Relativistic density-functional calculations
Journal of Chemical Physics
2011
60
44
Effective on-site interaction for dynamical mean-field theory
Physical Review B
2012
60
45
Anomalies in the response of V, Nb, and Ta to tensile and shear loading:
Ab initio
density functional theory calculations
Physical Review B
2010
59
46
Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional
Physical Review B
2011
59
47
3
N
4
and
α
-SiO
Optical and electronic properties of Si
3
N
4
and
α
-SiO
Physical Review B
2012
57
48
Comparing quasiparticleGW+DMFT and LDA+DMFT for the test bed material SrVO3
Physical Review B
2013
56
49
G
W
calculations">Beyond the quasiparticle approximation: Fully self-consistent
G
W
calculations
Physical Review B
2018
56
50
The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations
Physical Chemistry Chemical Physics
2015
54
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