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New Paper Published in Nature Communications titled, “Exact exchange-correlation potentials from ground-state electron densities”
Published titled Exact potentials electron densities
2019/10/10
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a ...
STATE OF ARTS OF MONUMENTAL STONES DIAGNOSIS AND MONITORING
Portable diagnostic tools Imaging techniques Spectroscopy techniques Moisture content Salt content Biodeterioration Hardness Scheduled maintenance
2017/8/31
The conservation and maintenance of a monumental stone building is a complex aim where different disciplines are involved. First step is concerning the determination of the state of conservation of st...
2017年法拉第讨论：超分子和固态化学中的卤素键合（Halogen Bonding in Supramolecular and Solid State Chemistry-Faraday Discussion）
2017年 法拉第讨论 超分子和固态化学中的卤素键合
2017/1/20
Halogen bonding is a topic which continues to gain increased international attention across the chemical, biochemical, and materials sciences - this non-covalent interaction receiving a formal IUPAC d...
复旦大学高分子系高分子物理课件 Amorphous State of Polymers
复旦大学高分子系 高分子物理 课件 Amorphous State of Polymers
2016/11/14
复旦大学高分子系高分子物理课件 Amorphous State of Polymers.
Welcome to website of the Solid State Chemistry Conference (SSC 2016) to be held from September 18 to September 23, 2016 in Prague, Czech Republic.
Trapping the P+BL- Initial Intermediate State of Charge Separation in Photosynthetic Reaction Centers from Rhodobacter capsulatus
Humans Adult Physical Education and Training Physical Fitness Sports Male
2016/5/25
The short-lived (<1 ps) initial intermediate state P(+)B(L)(-) in the photoinduced charge separation process of the bacterial photosynthetic reaction center has been trapped in two D(LL)-based Rhodoba...
Probing Excited-State Electron Transfer by Resonance Stark Spectroscopy:4.Mutations near BL in Photosynthetic Reaction Centers Perturb Multiple Factors that Affect BL/fBL+HL
Excited-State Electron Transfer Resonance Stark Spectroscopy Mutations near BL Photosynthetic Reaction Centers Perturb Multiple Factors BL/fBL+HL
2016/5/24
Stark spectra have been obtained in the region of absorption by the accessory bacteriochlorophylls (the B-band region around 800 nm) in Rhodobacter sphaeroides reaction centers. The Stark spectra in t...
Probing Excited-State Electron Transfer by Resonance Stark Spectroscopy:3.Theoretical Foundations and Practical Applications
contracted basis Lanczos algorithm methane vibrational spectroscopy
2016/5/24
Resonance Stark effects are nonclassical Stark effects associated with excited-state charge-transfer processes. The theory of resonance Stark effects developed in Part 2 of this series is generalized ...
Excited-State Energy Transfer Pathways in Photosynthetic reaction Centers:5.Oxidized and Triplet Excited Special Pairs as Energy Acceptors
triplet state spin-orbit coupling primary donor intersystem crossing g-anisotropy high-field EPR temperature dependence
2016/5/24
In bacterial photosynthetic reaction centers, ultrafast singlet excited-state energy transfer occurs from the monomeric bacteriochlorophylls, B, and bacteriopheophytins, H, to the homodimer special pa...
Excited State Energy Transfer Pathways in Photosynthetic Reaction Centers.3.Ultrafast Emission from the Monomeric Bacteriochlorophylls
phase-transfer catalysis synthesis porphyrins metalloporphyrins aromatic aldehydes photocatalytic oxidation dynamics
2016/5/23
Ultrafast singlet excited state energy transfer occurs from the monomeric bacteriopheophytin (H) and bacteriochlorophyll (B) chromophores to the primary electron donor or special pair (P) in bacterial...
The Role of the Distal and Proximal Protein Environments in Controlling the Ferric Spin State and in Stabilizing Thiolate Ligation in Heme Systems:Thiolate Adducts of the Myoglobin H93G Cavity Mutant
salicylic alcohols hydrogen bonds quantum chemistry
2016/5/23
Recently, heme protein cavity mutants have been engineered in which the proximal coordinating amino acid has been replaced by a smaller, noncoordinating residue leaving a cavity that can be filled by ...
Probing Excited State Electron Transfer by Resonance Stark Spectroscopy.II.Theory and Application
Excited State Electron Resonance Stark Spectroscopy Theory Application
2016/5/23
A theory of the resonance Stark effect data reported in part 1 (preceding paper in this issue) is developed. The model used involves a weak charge resonance interaction between the excited state of an...
Probing Excited State Electron Transfer by Resonance Stark Spectroscopy.I.Experimental Results for Photosynthetic Reaction Centers
adatoms bismuth photoelectron diffraction silicon
2016/5/23
Higher order Stark spectroscopy has recently been introduced and applied to characterize the electrooptic properties of chromophores in bacterial photosynthetic reaction centers.1 In the course of the...
Excited State Energy Transfer Pathways in Photosynthetic Reaction Centers.2.Heterodimer Special Pair
Excited State Energy Photosynthetic Reaction Centers Heterodimer Special Pair
2016/5/23
Ultrafast singlet excited state energy transfer occurs from the monomeric chromophores to the primary electron donor or special pair in photosynthetic reaction centers. The mechanism of this process h...
Photochemical Hole-Burning Spectroscopy of a Photosynthetic Reaction Center Mutant with Altered Charge Separation Kinetics:Properties and Decay of the Initially Excited State
PRIMARY ELECTRON-DONOR VIRIDIS REACTION CENTERS BACTERIAL REACTION CENTERS RHODOPSEUDOMONAS-VIRIDIS RHODOBACTER-SPHAEROIDES BURNED SPECTRA PURPLE BACTERIA LOW-TEMPERATURE ABSORPTION HETERODIMER
2016/5/23
Photochemical hole-burning spectra have been obtained for the lowest energy electronic absorption band of the primary electron donor P of photosynthetic reaction centers (RCs) that exhibit different r...