Theoretical Physics IV

61(top 2%)

papers

1.9K(top 1%)

citations

27(top 1%)

h-index

45(top 1%)

g-index

all documents

2.1K

doc citations

269

citing journals

Top Articles

#	Title	Journal	Year	Citations
1	Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats	Journal of Chemical Physics	2013	166
2	Charge‐Transfer Excitations: A Challenge for Time‐Dependent Density Functional Theory That Has Been Met	Advanced Energy Materials	2017	145
3	Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional	Journal of Chemical Theory and Computation	2014	128
4	Communication: Tailoring the optical gap in light-harvesting molecules	Journal of Chemical Physics	2011	109
5	Dielectric Screening Meets Optimally Tuned Density Functionals	Advanced Materials	2018	108
6	Benchmark of GW Approaches for the GW100 Test Set	Journal of Chemical Theory and Computation	2016	95
7	Orbital Density Reconstruction for Molecules	Physical Review Letters	2011	78
8	Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation	Physical Review Research	2019	73
9	A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues	Journal of Chemical Physics	2014	66
10	Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning	Journal of Chemical Physics	2014	64
11	One- and many-electron self-interaction error in local and global hybrid functionals	Physical Review B	2016	62
12	Kohn-Sham Self-Interaction Correction in Real Time	Physical Review Letters	2012	59
13	First Principles Calculations of Charge Transfer Excitations in Polymer–Fullerene Complexes: Influence of Excess Energy	Advanced Functional Materials	2015	59
14	One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation	Physical Chemistry Chemical Physics	2014	56
15	Breather and soliton wave families for the sine–Gordon equation	Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences	1998	50
16	Using complex degrees of freedom in the Kohn-Sham self-interaction correction	Physical Review A	2012	50
17	Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation	New Journal of Physics	2014	44
18	Tuned range separated hybrid functionals for solvated low bandgap oligomers	Journal of Chemical Physics	2015	44
19	Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory	Topics in Current Chemistry	2014	37
20	The use of ultrasonic cavitation for near-surface structuring of robust and low-cost AlNi catalysts for hydrogen production	Green Chemistry	2015	37
21	Perpendicular Emission, Dichroism, and Energy Dependence in Angle-Resolved Photoemission: The Importance of The Final State	Physical Review Letters	2016	37
22	Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional	Physical Chemistry Chemical Physics	2020	37
23	The Electronic Structure of Gold−Platinum Nanoparticles: Collecting Clues for Why They Are Special	Journal of Physical Chemistry C	2011	33
24	Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units	Journal of the American Chemical Society	2011	33
25	Integer particle preference during charge transfer in Kohn-Sham theory	Physical Review B	2012	33
26	Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt	Journal of Physical Chemistry C	2013	30
27	Electron-Vibration Coupling in Molecular Materials: Assignment of Vibronic Modes from Photoelectron Momentum Mapping	Physical Review Letters	2016	30
28	Synthesis of donor-substituted meso-phenyl and meso-ethynylphenyl BODIPYs with broad absorption	New Journal of Chemistry	2013	27
29	GWapproximation for accurate quasiparticle energy predictions">Piecewise linearity in theGWapproximation for accurate quasiparticle energy predictions	Physical Review B	2016	26
30	Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives	Physical Review A	2013	24
31	Bounds on convection driven by internal heating	Journal of Mathematical Physics	2004	19
32	Orbital nodal surfaces: Topological challenges for density functionals	Physical Review B	2017	19
33	Gold-platinum alloys and Vegard's law on the nanoscale	Physical Review B	2012	16
34	Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue	Journal of Chemical Physics	2015	16
35	Predicting photoemission intensities and angular distributions with real-time density-functional theory	Physical Review A	2016	16
36	Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties	Physical Chemistry Chemical Physics	2015	15
37	Challenges for semilocal density functionals with asymptotically nonvanishing potentials	Physical Review B	2017	15
38	Bounds on the convective heat transport in a rotating layer	Physical Review E	2000	14
39	Optical absorption in donor–acceptor polymers – alternating vs. random	Physical Chemistry Chemical Physics	2013	14
40	H2-Generation from Alcohols by the MOF-Based Noble Metal-Free Photocatalyst Ni/CdS/TiO2@MIL-101	Australian Journal of Chemistry	2019	14
41	Linear response time-dependent density functional theory without unoccupied states: The Kohn-Sham-Sternheimer scheme revisited	Journal of Chemical Physics	2018	13
42	The Influence of One-Electron Self-Interaction on d-Electrons	Computation	2016	12
43	Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2	Journal of Chemical Physics	2019	12
44	Exploring local range separation: The role of spin scaling and one-electron self-interaction	Journal of Chemical Physics	2019	11
45	Visible Light‐driven Dehydrogenation of Benzylamine under Liberation of H 2	ChemCatChem	2020	10
46	Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights	Journal of Chemical Physics	2022	10
47	First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation	Physical Review Research	2022	10
48	Ground State Bleaching at Donor–Acceptor Interfaces	Advanced Functional Materials	2014	9
49	Determining Excitation-Energy Transfer Times and Mechanisms from Stochastic Time-Dependent Density Functional Theory	Journal of Physical Chemistry B	2013	7
50	Revealing the field-counteracting term in the exact Kohn-Sham correlation potential	Physical Review A	2018	7

Profile

Scientometrics

Citing Bodies

Theoretical Physics IV

Top Articles