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exaly
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Department of Physical Chemistry
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top-articles
Department of Physical Chemistry
594
(top 1%)
papers
20.8K
(top 1%)
citations
69
(top 1%)
h
-index
115
(top 1%)
g
-index
634
all documents
21.6K
doc citations
1.4K
citing journals
Top Articles
#
Title
Journal
Year
Citations
1
MOLCAS 7: The Next Generation
Journal of Computational Chemistry
2010
1,485
2
Core-substituted naphthalenediimides
Chemical Communications
2010
496
3
Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components
Physical Chemistry Chemical Physics
2004
425
4
Photoproduction of Proton Gradients with π-Stacked Fluorophore Scaffolds in Lipid Bilayers
Science
2006
397
5
Ultrafast Elementary Photochemical Processes of Organic Molecules in Liquid Solution
Chemical Reviews
2017
327
6
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Chemical Reviews
2015
258
7
Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules
Chemical Physics Letters
1996
241
8
In Vitroacetylcholinesterase inhibitory properties of thymol, carvacrol and their derivatives thymoquinone and thymohydroquinone
Phytotherapy Research
2007
232
9
Properties of the gold–sulphur interface: from self-assembled monolayers to clusters
Nanoscale
2015
226
10
Ultrafast Relaxation of the Poly(3-hexylthiophene) Emission Spectrum
Journal of Physical Chemistry C
2011
216
11
The merits of the frozen-density embedding scheme to model solvatochromic shifts
Journal of Chemical Physics
2005
207
12
Phosphoramidite Ligands in Iridium-Catalyzed Allylic Substitution
Chemistry - A European Journal
2006
181
13
Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
International Journal of Quantum Chemistry
2004
178
14
Photoinduced Symmetry‐Breaking Charge Separation
ChemPhysChem
2012
178
15
Tuning the Decay Time of Lanthanide-Based Near Infrared Luminescence from Micro- to Milliseconds through d→f Energy Transfer in Discrete Heterobimetallic Complexes
Chemistry - A European Journal
2005
176
16
Structure and properties of complex hydride perovskite materials
Nature Communications
2014
168
17
Asymmetric C(sp3)-H/C(Ar) coupling reactions. Highly enantio-enriched indolines via regiodivergent reaction of a racemic mixture
Chemical Science
2012
161
18
Vibrational Properties of Thiolate-Protected Gold Nanoclusters
Accounts of Chemical Research
2018
161
19
Direct Visualization of Excited-State Symmetry Breaking Using Ultrafast Time-Resolved Infrared Spectroscopy
Journal of the American Chemical Society
2016
157
20
Ultrafast Photochemistry in Liquids
Annual Review of Physical Chemistry
2013
156
21
Density fitting with auxiliary basis sets from Cholesky decompositions
Theoretical Chemistry Accounts
2009
142
22
Ultrafast Excited-State Dynamics of DNA Fluorescent Intercalators: New Insight into the Fluorescence Enhancement Mechanism
Journal of the American Chemical Society
2006
140
23
Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases: An Interplay between Electrostatic and Electron Density Overlap Effects
Journal of the American Chemical Society
2004
127
24
Chiral Phase Transfer and Enantioenrichment of Thiolate-Protected Au
102
Clusters
Journal of the American Chemical Society
2014
125
25
Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case
Journal of Chemical Physics
1996
123
26
Synthesis Mechanisms of Organized Gold Nanoparticles: Influence of Annealing Temperature and Atmosphere
Crystal Growth and Design
2010
122
27
Universal quenching of common fluorescent probes by water and alcohols
Chemical Science
2021
120
28
Investigation of the Influence of Solute−Solvent Interactions on the Vibrational Energy Relaxation Dynamics of Large Molecules in Liquids
Journal of Physical Chemistry A
2007
116
29
Structural Information on the Au–S Interface of Thiolate-Protected Gold Clusters: A Raman Spectroscopy Study
Journal of Physical Chemistry C
2014
115
30
Do we know the true structure of Ge(111)c(2×8)?
Physical Review Letters
1992
113
31
Ultrafast Charge Recombination of Photogenerated Ion Pairs to an Electronic Excited State
Journal of Physical Chemistry A
2002
112
32
Au
40
(SR)
24
Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties
Journal of the American Chemical Society
2012
112
33
Racemization of a Chiral Nanoparticle Evidences the Flexibility of the Gold–Thiolate Interface
Journal of the American Chemical Society
2012
107
34
Zipper Assembly of Vectorial Rigid‐Rod π‐Stack Architectures with Red and Blue Naphthalenediimides: Toward Supramolecular Cascade n/p‐Heterojunctions
Angewandte Chemie - International Edition
2008
106
35
Racemization of Chiral Pd
2
Au
36
(SC
2
H
4
Ph)
24
: Doping Increases the Flexibility of the Cluster Surface
Journal of the American Chemical Society
2014
105
36
Copper nanoclusters: designed synthesis, structural diversity, and multiplatform applications
Nanoscale
2021
105
37
Optical sensitization and upconversion in discrete polynuclear chromium–lanthanide complexes
Coordination Chemistry Reviews
2012
104
38
Ultrafast Solvation Dynamics of Coumarin 153 in Imidazolium-Based Ionic Liquids
Journal of Physical Chemistry A
2006
102
39
Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals
Physical Chemistry Chemical Physics
2003
100
40
Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation
International Journal of Quantum Chemistry
2002
97
41
SplitGAS Method for Strong Correlation and the Challenging Case of Cr
2
Journal of Chemical Theory and Computation
2013
97
42
Functionalized cationic [4]helicenes with unique tuning of absorption, fluorescence and chiroptical properties up to the far-red range
Chemical Science
2016
96
43
An induced fit mechanism regulates p53 DNA binding kinetics to confer sequence specificity
EMBO Journal
2011
95
44
On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds
Inorganic Chemistry
2010
92
45
Looking at Photoinduced Charge Transfer Processes in the IR: Answers to Several Long-Standing Questions
Accounts of Chemical Research
2017
92
46
A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes
Journal of the American Chemical Society
2017
91
47
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Physical Chemistry Chemical Physics
2022
91
48
Injection-molding versus extrusion as manufacturing technique for the preparation of biodegradable implants
European Journal of Pharmaceutics and Biopharmaceutics
1999
89
49
Bimolecular Photoinduced Electron Transfer Beyond the Diffusion Limit: The Rehm–Weller Experiment Revisited with Femtosecond Time Resolution
Journal of the American Chemical Society
2014
88
50
Growing gold nanoparticles on a flexible substrate to enable simple mechanical control of their plasmonic coupling
Journal of Materials Chemistry C
2014
87
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