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Department of Quantum Chemistry
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top-articles
Department of Quantum Chemistry
499
(top 1%)
papers
13.8K
(top 1%)
citations
58
(top 1%)
h
-index
97
(top 1%)
g
-index
504
all documents
14.0K
doc citations
1.0K
citing journals
Top Articles
#
Title
Journal
Year
Citations
1
Direct calculation of ionization energies
Molecular Physics
1973
512
2
Self-consistent reaction field theory of solvent effects
Molecular Physics
1975
505
3
Geometric Phases for Mixed States in Interferometry
Physical Review Letters
2000
489
4
Controlling Cold Atoms using Nanofabricated Surfaces: Atom Chips
Physical Review Letters
2000
332
5
Kinematic Approach to the Mixed State Geometric Phase in Nonunitary Evolution
Physical Review Letters
2004
273
6
DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals
International Journal of Quantum Chemistry
2006
230
7
Electron affinities and ionization potentials of nucleotide bases
Chemical Physics Letters
2000
226
8
Nonadiabatic Holonomic Quantum Computation in Decoherence-Free Subspaces
Physical Review Letters
2012
220
9
Moment-conserving decoupling of green functions via pade approximants
Chemical Physics Letters
1970
213
10
Theoretical study of lithium intercalation in rutile and anatase
Physical Review B
1996
208
11
Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal
Journal of Physical Chemistry B
2005
181
12
Molecular Orbital Interpretation of X‐Ray Emission Spectra: Simple Hydrocarbons and Carbon Oxides
Journal of Chemical Physics
1970
177
13
Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations
Surface Science
2005
163
14
Asymptotic Double-Photoexcitation Cross Sections of the Helium Atom
Physical Review A
1970
158
15
The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects
Journal of the American Chemical Society
2011
157
16
Anchor group influence on molecule–metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid
Chemical Physics Letters
2005
137
17
Topological analysis of chaotic time series data from the Belousov-Zhabotinskii reaction
Journal of Nonlinear Science
1991
123
18
Multimode Interferometer for Guided Matter Waves
Physical Review Letters
2002
122
19
Direct calculation of ionization energies. Transition operator for the ΔESCF method
Chemical Physics Letters
1973
119
20
Spacer and Anchor Effects on the Electronic Coupling in Ruthenium-bis-Terpyridine Dye-Sensitized TiO2Nanocrystals Studied by DFT
Journal of Physical Chemistry B
2006
115
21
SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O
Chemical Physics Letters
1975
113
22
Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm
Journal of Chemical Physics
1987
112
23
Calculations of the ground and excited states ofF-type centers in corundum crystals
Physical Review B
1994
112
24
Robustness of nonadiabatic holonomic gates
Physical Review A
2012
106
25
Doppler-free kinetic energy release spectrum of
Journal of Physics B: Atomic, Molecular and Optical Physics
1996
100
26
Towards a quantum Hall effect for atoms using electric fields
Physical Review A
2001
99
27
The OH vibrational spectrum of liquid water from combined ab initio and Monte Carlo calculations
Journal of Chemical Physics
1991
89
28
Instability of stable negative ions in the Xα method or other local density functional schemes
Chemical Physics Letters
1978
86
29
Generalization of the geometric phase to completely positive maps
Physical Review A
2003
85
30
Fast non-Abelian geometric gates via transitionless quantum driving
Scientific Reports
2016
85
31
Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure.
Advances in Quantum Chemistry
1996
83
32
Absorption and electrochemical properties of ruthenium(II) dyes, studied by semiempirical quantum chemical calculations
Journal of Photochemistry and Photobiology A: Chemistry
1998
82
33
Comparison of Experimental and Calculated Hyperfine Coupling Constants. Which Radicals Are Formed in Irradiated Guanine?
Journal of Physical Chemistry B
1998
82
34
Systematic Theoretical Investigation on the Light Emitter of Firefly
Journal of Chemical Theory and Computation
2011
81
35
A theoretical study of x‐ray photoelectron spectra of model molecules for polymethylmethacrylate
Journal of Chemical Physics
1991
80
36
Reaction mechanism of thymine dimer formation in DNA induced by UV light
Journal of Photochemistry and Photobiology A: Chemistry
2002
80
37
First principles electrochemistry: Electrons and protons reacting as independent ions
Journal of Chemical Physics
2002
79
38
Muon catalysed fusion Chemical confinement of nuclei within the muonic molecule dtμ
Advances in Physics
1992
75
39
Stability of hydrogen-antihydrogen mixtures at low energies
Physical Review A
2001
75
40
Pulse bifurcation and transition to spatiotemporal chaos in an excitable reaction-diffusion model
Physica D: Nonlinear Phenomena
1997
74
41
THE INFLUENCE OF MOVEMENT AND RESTING BEHAVIOR ON THE RANGE OF THREE CARABID BEETLES
Ecology
1998
73
42
Calculations of the geometry and optical properties ofFMgcenters and dimer (F2-type) centers in corundum crystals
Physical Review B
1995
70
43
Charge transfer satellites. Intensity dependence on localization of hole state
Chemical Physics Letters
1977
69
44
Theoretical Investigation of Adenine Radicals Generated in Irradiated DNA Components
Journal of Physical Chemistry B
1998
69
45
Hydrogen-Antihydrogen Collisions
Physical Review Letters
2000
69
46
Interaction of ultracold antihydrogen with a conducting wall
Physical Review A
2005
69
47
Satellites in ESCA inner-shell spectra of 3d0 transition metal complexes
Journal of Electron Spectroscopy and Related Phenomena
1976
68
48
The Smallest Possible Nanocrystals of Semiionic Oxides
Journal of Physical Chemistry B
2003
68
49
Improved Molecular Final-State Distribution ofHeT+for theβ-Decay Process ofT2
Physical Review Letters
2000
64
50
Observation of predissociation and tunnelling processes in : a study using Doppler free kinetic energy release spectroscopy andab initioCI calculations
Journal of Physics B: Atomic, Molecular and Optical Physics
1996
63
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