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Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2018, Volume 58, Issue 12, pp. 2450 - 2459
Journal Article
ISSN 1463-9076, 9/2016, Volume 18, Issue 36, pp. 25176 - 25182
Design of optical properties within metal-organic frameworks (MOFs) is a subject of ever increasing attention in recent years with theoretical approaches... 
Journal Article
ISSN 1359-6640, 7/2019, Volume 215, pp. 98 - 11
We discuss a low-cost computational workflow for the high-throughput screening of polymeric photocatalysts and demonstrate its utility by applying it to a... 
Journal Article
Faraday Discussions, ISSN 1359-6640, 01/2019, Volume 215, pp. 98 - 110
We discuss a low-cost computational workflow for the high-throughput screening of polymeric photocatalysts and demonstrate its utility by applying it to a... 
Organic chemistry | Screening | Degrees of freedom | Computation | Low cost | Photocatalysis | Workflow | Photocatalysts | Composition effects
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 4, p. 041103
The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return... 
APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IRON COMPLEXES | VALIDATION | CHEMISTRY, PHYSICAL | SYSTEMS | EXCHANGE | Field strength | Electronic structure | Transition metal compounds | Functionals | Hafnium | Ligands | Iron | Coordination compounds | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2019, Volume 141, Issue 22, pp. 9063 - 9071
Conjugated polymers are an emerging class of photocatalysts for hydrogen production where the large breadth of potential synthetic diversity presents both an... 
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2015, Volume 119, Issue 6, pp. 2459 - 2466
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2017, Volume 8, Issue 9, pp. 2026 - 2030
The spin-state orderings in nine Fe­(II) and Fe­(III) complexes with ligands of diverse ligand-field strength were investigated with multiconfiguration... 
ENERGY | PERFORMANCE | BEHAVIOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VALIDATION | ENERGETICS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GENERALIZED GRADIENT APPROXIMATION | DFT | CASPT2 | CROSSOVER | EXCHANGE
Journal Article
FARADAY DISCUSSIONS, ISSN 1359-6640, 07/2019, Volume 215, pp. 98 - 110
We discuss a low-cost computational workflow for the high-throughput screening of polymeric photocatalysts and demonstrate its utility by applying it to a... 
HYDROGEN EVOLUTION | TRIAZINE-BASED FRAMEWORKS | DESIGN | SEMICONDUCTOR | POROUS CONJUGATED POLYMERS | COVALENT ORGANIC FRAMEWORK | CHEMISTRY, PHYSICAL | CARBON NITRIDE | SPECTRA | WATER
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2016, Volume 18, Issue 36, pp. 25176 - 25182
Design of optical properties within metal-organic frameworks (MOFs) is a subject of ever increasing attention in recent years with theoretical approaches... 
Cadmium | Computation | Photoluminescence | Density functional theory | Cations | Doppler effect | Metal-organic frameworks | Zinc
Journal Article
Coordination Chemistry Reviews, ISSN 0010-8545, 12/2015, Volume 304-305, pp. 166 - 178
The recent advances in the development and application of density-based indexes for the description of the nature and the quantification of the extent of... 
Excited states exploration | ESPT | Density-based indexes | Charge transfer | TD-DFT | DESIGN | EFFICIENT SENSITIZER | ELECTRON-DONORS | CHEMISTRY, INORGANIC & NUCLEAR | DYE | SENSITIZED SOLAR-CELLS | NONLINEAR-OPTICAL PROPERTIES | PI-SPACERS | CHARGE-TRANSFER | INSIGHTS | Density functionals | Drug discovery | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
CHEMICAL SCIENCE, ISSN 2041-6520, 05/2019, Volume 10, Issue 19, pp. 4973 - 4984
The extremely large number of unique polymer compositions that can be achieved through copolymerisation makes it an attractive strategy for tuning their... 
CIRCULAR-DICHROISM SPECTRA | LIGHT-EMITTING-DIODES | HYDROGEN EVOLUTION | DESIGN | PERFORMANCE | FIELD | PHOTOCATALYSTS | PI-CONJUGATED POLYMERS | CHEMISTRY, MULTIDISCIPLINARY | WATER
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2017, Volume 121, Issue 10, pp. 5747 - 5752
Aggregation-induced emission can often be explained via the restriction of intramolecular rotation paradigm and/or excimer formation. The enhanced luminescence... 
SALICYLIDENE ANILINE | VIBRONIC COUPLINGS | DYES | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SILOLES | DENSITY | ANTHRAQUINONES | EXCHANGE | SPECTRA | TD-DFT
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 36, pp. 25176 - 25182
Design of optical properties within metal-organic frameworks (MOFs) is a subject of ever increasing attention in recent years with theoretical approaches... 
CHEMISTRY, PHYSICAL | COORDINATION | LUMINESCENT PROPERTIES | EMISSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Nanoscale, ISSN 2040-3364, 08/2019, Volume 11, Issue 34, pp. 15917 - 15928
We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at... 
Journal Article
Chemistry of Materials, ISSN 0897-4756, 01/2019, Volume 31, Issue 2, pp. 305 - 313
Three series of conjugated microporous polymers (CMPs) were studied as photocatalysts for hydrogen production from water using a sacrificial hole scavenger. In... 
SEMICONDUCTOR | REDUCTION | TRIAZINE FRAMEWORKS | COVALENT ORGANIC FRAMEWORK | MATERIALS SCIENCE, MULTIDISCIPLINARY | ARTIFICIAL PHOTOSYNTHESIS | CHEMISTRY, PHYSICAL | NANOSHEETS | CARBON NITRIDE | ABSORPTION | SHEETS
Journal Article
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