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Intermolecular interactions of cn-716 and acyl-KR-aldehyde dipeptide inhibitors against Zika virus.

Daniel M O Campos, Katyanna S Bezerra, Stephany C Esmaile, Umberto L Fulco, Eudenilson L Albuquerque, Jonas I N Oliveira,

The emergent Zika virus (ZIKV) infection has become a threat to global health due to its association with severe neurological abnormalities, namely Guillain-Barré Syndrome (GBS) in adults and Congenital Zika virus Syndrome (CZS) in neonates. Many studies are nowadays being conducted to find an effective antiviral drug against ZIKV. In ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Investigation of the thermal quenching of two emission centers in Sr9MnLi(PO4)7:Eu2+ using time-resolved technique.

Fengfeng Chi, Wenjuan Dai, Bin Jiang, Bibo Lou, Xiantao Wei, Bin Li, Jie Cheng, Shengli Liu, Min Yin,

The thermal stability of the phosphors in phosphor-converted light-emitting diodes (LEDs) plays an important role in the practical application of lighting. Herein, the Mn2+-based red-emitting phosphors of pure and Eu2+-doped Sr9MnLi(PO4)7 (SMPO) samples were prepared using the high temperature solid-state reaction method. The crystal field environment around the Mn2+ ions ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Triplet-triplet annihilation upconversion through triplet energy transfer at a nanoporous solid-liquid interface.

Toshiko Mizokuro, Aizitiaili Abulikemu, Kengo Suzuki, Yusuke Sakagami, Ritsuki Nishii, Tetsuro Jin, Kenji Kamada,

We report the triplet-triplet annihilation (TTA) upconversion (UC) through triplet energy transfer (TET) from a sensitiser fixed on a solid surface to free emitters dissolved in solution. A carboxylic-acid derivative of Pt-porphyrin was used as the sensitiser fixed on an amino-treated surface of continuous nanoporous glass without aggregation. UC emission ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Hydrogen desorption from the surface and subsurface of cobalt.

Ryan A Ciufo, Sungmin Han, Michael E Floto, J Ehren Eichler, Graeme Henkelman, C Buddie Mullins,

The influence of coverage on the diffusion of hydrogen into the subsurface of cobalt was studied using density functional theory (DFT) and temperature programmed desorption (TPD). DFT calculations show that as the hydrogen coverage on Co(0001) increases, the barrier for hydrogen diffusion into the bulk decreases by 20%. Additionally, subsurface ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Internal conversion and intersystem crossing dynamics of uracil upon double thionation: a time-resolved photoelectron spectroscopy study in the gas phase.

Abed Mohamadzade, Susanne Ullrich,

The photophysical properties of 2,4-dithiouracil (2,4-DTU) in the gas phase are studied by time-resolved photoelectron spectroscopy (TRPES) with three different excitation wavelengths in direct extension of previous work on uracil (U), 2-thiouracil (2-TU) and 4-thiouracil (4-TU). Non-radiative deactivation in the canonical nucleobases like uracil mainly occurs via internal conversion (IC) ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Hydrogen bonding of ionic liquids in the groove region of DNA controls the extent of its stabilization: synthesis, spectroscopic and simulation studies.

Sunipa Sarkar, Priya Rajdev, Prashant Chandra Singh,

Ionic liquids (ILs) have been extensively used for stabilization and long-term DNA storage. However, molecular level understanding of the role of the hydrogen bond of DNA with ILs in its stabilization is still inadequate. Two ILs, namely, 1,1,3,3-tetramethylguanidinium acetate (TMG) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium acetate (DETMG), have been synthesized, of which TMG ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Bilirubin analogues as model compounds for exciton coupling.

Igor Lyskov, André Anda, Yee X Wong, Andrew J Tilley, Christopher R Hall, Joel Thia, Salvy P Russo, Wallace W H Wong, Jared H Cole, Trevor A Smith,

A series of phycobilin analogues have been investigated in terms of coupled excitonic systems. These compounds consist of a monomer, a tetrapyrrole structurally similar to bilirubin (bR), and two conjugated bR analogues. Spectroscopic and computational methods have been used to investigate the degree of interchromophore coupling. We find the synthesised ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Rigidly hydrogen-bonded water molecules facilitate proton transfer in photosystem II.

Naoki Sakashita, Hiroshi Ishikita, Keisuke Saito,

In the water-splitting enzyme photosystem II (PSII), the proton is released from the catalytic site and transferred to the protein bulk surface via the proton-relay mechanism. Proton transfer occurs in a proton-conducting channel consisting of a series of water molecules connected by hydrogen-bonded (H-bonded) chains. The water-transport protein aquaporin (AQP) ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Hydrogen bond, ring tension and π-conjugation effects: methyl and vinyl substitutions dramatically change the photodynamics of Criegee intermediates.

Yazhen Li, Qianqian Gong, Jiawei Yang, Qianqian Feng, Tingting Song, Wenliang Wang, Fengyi Liu,

The substitution effect in chemistry is a concept that is probably too common to mention, while for a molecule with an elusive electronic structure, substitution can introduce an unusual effect that dramatically tunes the chemical process. To reveal the substitution effects on the photodynamics of Criegee Intermediates (CIs), we carried ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Adsorption geometry and self-assembling of chiral modifier (R)-(+)-1-(1-naphthylethylamine) on Pt(111).

Smadar Attia, Evan J Spadafora, Marvin C Schmidt, Carsten Schröder, Ann-Katrin Baumann, Swetlana Schauermann,

A mechanistic study on interaction of a chiral modifier - (R)-(+)-1-(1-naphthylethylamine) (R-NEA) - with a single crystalline Pt(111) surface is reported. The details of the adsorption geometry of individual R-NEA molecules and their intermolecular interactions are addressed by combination of infrared reflection absorption spectroscopy (IRAS) and scanning tunneling microscopy (STM). ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium.

Puspamitra Panigrahi, Ashok Kumar, Hyeonhu Bae, Hoonkyung Lee, Rajeev Ahuja, Tanveer Hussain,

By using first principles density functional theory simulations, we report detailed geometries, electronic structures and hydrogen (H2) storage properties of boron nitride nanotubes (BNNTs) doped with selective polylithiated molecules (CLi2). We find that unsaturated bonding of Li-1s states with BNNT significantly enhances the system stability and hinders the Li-Li clustering ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Strong chiroptical activity in Au25 clusters protected by mixed ligands of chiral phosphine and achiral thiolate.

Takumi Nashimoto, Hiroshi Yao,

We report the successful synthesis of a chiroptically active Au25 cluster protected by mixed ligands of chiral bidentate S-BINAP and achiral dodecanethiol (DDT), which can be formulated as [Au25(S-BINAP)4(DDT)5X4] (X = Cl or Br). The UV-vis absorption spectral pattern is similar to that of the well-known bi-icosahedral cluster [Au25(PPh3)10(SR)5X2]2+, so ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Microscopic origin of the extremely low thermal conductivity and outstanding thermoelectric performance of BiSbX3 (X = S, Se) revealed by first-principles study.

Ziye Zhang, Renqi Zhang, Ning Qi, Yichu Wu, Zhiquan Chen,

In this paper, we performed comprehensive investigations of both the thermal and electrical transport properties of BiSbSe3 and BiSbS3 by using first-principles calculations and Boltzmann transport theory. Due to the repulsion between the lone-pair electrons of Sb and the p orbital of Se(S), both BiSbSe3 and BiSbS3 show strong anharmonicity ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Effect of spin-phonon interactions on Urbach tails in flexible [M2(bdc)2(dabco)].

Svetlana G Kozlova, Maxim R Ryzhikov, Vladimir R Shayapov, Denis G Samsonenko,

The optical properties of metal-organic frameworks [M2(bdc)2(dabco)] (M = Co, Ni, Cu, Zn) in the wavelength region of 300-1000 nm were studied, and the electronic band-to-band transitions were determined and characterized by the Kubelka-Munk approach and DFT calculations. Urbach edges for band-to-band transitions were determined. The effect of spin-phonon interactions ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2- series, An = Th, U, Np, Pu.

Matthieu Autillo, Md Ashraful Islam, Julie Jung, Julien Pilmé, Nicolas Galland, Laetitia Guerin, Philippe Moisy, Claude Berthon, Christelle Tamain, Hélène Bolvin,

The [AnIV(DPA)3]2- series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and strength parameters are deduced following a previous ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):14293-14308]

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Boosting water oxidation activity by tuning the proton transfer process of cobalt phosphonates in neutral solution.

Jiangquan Lv, Xiangfeng Guan, Muxin Yu, Xiaoyan Li, Yunlong Yu, Dagui Chen,

Water oxidation is a vital step in both natural and artificial photosynthetic processes. However, the effect of second coordination sphere for efficient oxygen evolution electrocatalysts has rarely been studied, becoming a bottleneck in many energy-related issues. In this article, the cobalt phosphonate (NH3C6H4NH3)Co2(hedpH)2·H2O (Co-PDA) displayed decent electrocatalytic water oxidation activity ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):14255-14260]

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Two-dimensional type-II g-C3N4/SiP-GaS heterojunctions as water splitting photocatalysts: first-principles predictions.

Lei Hu, Wencai Yi, Tongde Rao, Jianting Tang, Chuanbo Hu, Huawei Yin, Haiyan Hao, Lei Zhang, Chuanjiang Li, Tingzhen Li,

Hydrogen production from water splitting by sunlight is a promising approach to solve the increasing energy and environmental crises, and the two-dimensional (2D) g-C3N4 monolayer is a red star in this realm. However, it suffers from low quantum efficiency caused by the fast combination of photogenerated electrons and holes. In ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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Stabilizing the crystal structures of NaFePO4 with Li substitutions.

Renhai Wang, Shunqing Wu, Feng Zhang, Xin Zhao, Zijing Lin, Cai-Zhuang Wang, Kai-Ming Ho,

Due to the high cost and insufficient resources of lithium, alternative sodium-ion batteries have been widely investigated for large-scale applications. NaFePO4 has the highest theoretical capacity of 154 mA h g-1 among the iron-based phosphates, which makes it an attractive cathode material for Na-ion batteries. Experimentally, LiFePO4 has been highly ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):13975-13980]

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Role of B site ions in bifunctional oxygen electrocatalysis: a structure-property correlation study on doped Ca2Fe2O5 brownmillerites.

Shibin Thundiyil, C P Vinod, Sreekumar Kurungot, R Nandini Devi,

The role of B site doping with transition metals in brownmillerites, a perovskite related family of compounds, in bifunctional oxygen electrocatalysis, viz., simultaneous reduction and evolution reactions, is analysed. Ca2Fe1.9M0.1O5 (M = Mn, Co, Ni, and Cu) is synthesised and structurally characterised by powder XRD and Rietveld refinement. Valence states ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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The role of SP-B1-25 peptides in lung surfactant monolayers exposed to gold nanoparticles.

Sheikh I Hossain, Neha S Gandhi, Zak E Hughes, Suvash C Saha,

Lung surfactant (LS) monolayers that continuously expand and compress during breathing cycles, act as the first line barrier for inhaled nanoparticles. It is known that nanoparticles which adsorb to the surface of the surfactant layer facilitate the rearrangement of lipids and peptides at various stages of the breathing cycle. However, ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, :]

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A revisit of the bond valence model makes it universal.

Elena Levi, Doron Aurbach, Carlo Gatti,

The use of simple, intuitive equations to correlate the geometry of crystal structures with electron descriptors of chemical bonds and material structural stability is a great advantage of the Bond Valence Model (BVM), which is based on Pauling's principles of bond order (BO) conservation and exponential BO/bond length relationship. However, ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):13839-13849]

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Rate coefficients and product branching ratios for (E)-2-butenal + H reactions.

Maiara Oliveira Passos, Igor Araujo Lins, Tiago Vinicius Alves,

Thermal rate constants for the hydrogen abstraction reactions of (E)-2-butenal by hydrogen atoms were calculated, for the first time, using the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT). After a torsional potential energy surface exploration, ten conformations of the transition states (including the mirror images) were found and separated ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):14246-14254]

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On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of [email protected] (M = Cr, Mo, W) from relativistic DFT calculations.

Peter L Rodríguez-Kessler, Nickolas D Charistos, R Bruce King, Alvaro Muñoz-Castro,

Endohedral metallofullerenes are key species for expanding the range of viable fullerenes, their versatility, and applications. Here we report our computational evaluation on the formation of spherical aromatic counterparts of the C60 fullerene from relativistic DFT calculations, based on the inclusion of Cr, Mo and W endohedral atoms. The resulting ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):14268-14275]

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Spontaneous mirror symmetry breaking: an entropy production survey of the racemate instability and the emergence of stable scalemic stationary states.

Josep M Ribó, David Hochberg,

We study the emergence of both stable and unstable non-equilibrium stationary states (NESS), as well as spontaneous mirror symmetry breaking (SMSB) provoked by the destabilization of the racemic thermodynamic branch, for an enantioselective autocatalytic reaction network in an open flow system, and for a continuous range n of autocatalytic orders. ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):14013-14025]

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A model for the effect of ion pairing on an outer sphere electron transfer.

Renat Nazmutdinov, Paola Quaino, Estefania Colombo, Elizabeth Santos, Wolfgang Schmickler,

Ion pairing can strongly affect the rates of electron transfer reactions. To explain this effect, we propose a model Hamiltonian that describes the interactions between the pairing ion and the reactant, solvent and inner sphere reorganization, and bond breaking. Explicit expressions for the energies of the initial and final states, ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(25):13923-13929]

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