Ehlert, Christopher et al. published their research in Journal of Computational Chemistry in 2020 |CAS: 65-71-4

The Article related to x ray absorption spectra transition potential kohn sham, simulation x ray absorption spectra thymine, x-ray absorption, x-ray absorption spectroscopy, transition-potential method, δ-kohn-sham and other aspects.COA of Formula: C5H6N2O2

On July 15, 2020, Ehlert, Christopher; Klamroth, Tillmann published an article.COA of Formula: C5H6N2O2 The title of the article was PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method. And the article contained the following:

Near edge X-ray absorption fine structure (NEXAFS) spectra and their pump-probe extension (PP-NEXAFS) offer insights into valence- and core-excited states. We present PSIXAS, a recent implementation for simulating NEXAFS and PP-NEXAFS spectra by means of the transition-potential and the Δ-Kohn-Sham method. The approach is implemented in form of a software plugin for the Psi4 code, which provides access to a wide selection of basis sets as well as d. functionals. We briefly outline the theor. foundation and the key aspects of the plugin. Then, we use the plugin to simulate PP-NEXAFS spectra of thymine, a system already investigated by others and us. It is found that larger, extended basis sets are needed to obtain more accurate absolute resonance positions. We further demonstrate that, in contrast to ordinary NEXAFS simulations, where the choice of the d. functional plays a minor role for the shape of the spectrum, for PP-NEXAFS simulations the choice of the d. functional is important. Especially hybrid functionals (which could not be used straightforwardly before to simulate PP-NEXAFS spectra) and their amount of “Hartree-Fock like” exact exchange affects relative resonance positions in the spectrum. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).COA of Formula: C5H6N2O2

The Article related to x ray absorption spectra transition potential kohn sham, simulation x ray absorption spectra thymine, x-ray absorption, x-ray absorption spectroscopy, transition-potential method, δ-kohn-sham and other aspects.COA of Formula: C5H6N2O2

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Elloumi, Nesrine et al. published their research in Annals of Human Genetics in 2022 |CAS: 65-71-4

The Article related to innate immune receptor systemic lupus erythematosus susceptibility, (gt) repeat microsatellite, tlr2 polymorphisms, tlr4 polymorphisms, innate immune receptors, systemic lupus erythematosus and other aspects.Recommanded Product: 5-Methylpyrimidine-2,4(1H,3H)-dione

On May 31, 2022, Elloumi, Nesrine; Tahri, Safa; Fakhfakh, Raouia; Abida, Olfa; Mahfoudh, Nadia; Hachicha, Hend; Marzouk, Sameh; Bahloul, Zouhir; Masmoudi, Hatem published an article.Recommanded Product: 5-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was Role of innate immune receptors TLR4 and TLR2 polymorphisms in systemic lupus erythematosus susceptibility. And the article contained the following:

Through their recognition of various bacterial cell wall components, TLR2 and TLR4 participate in the innate response and modulate the activation of adaptive immunity. Therefore, the genetic background of these receptors might play a crucial role in autoimmune diseases such as systemic lupus erythematosus (SLE). In this study, we investigated the possible association between polymorphisms within TLR2 and TLR4 genes with SLE susceptibility. A total of 100 SLE patients and 200 unrelated healthy controls of the Tunisian population were enrolled in the study. TLR4rs4986790, TLR4rs4986791, and TLR2rs5743708 genotyping were performed using a polymerase chain reaction-restriction fragment length polymorphism method. The number of guanine-thymine (GT) repeat microsatellite in the intron 2 of TLR2 gene was analyzed by sequencing. We reported a lack of allelic and genotypic association between SNPs of TLR4 and TLR2 genes and SLE pathogenesis. No correlation was found with any SLE features. However, SLE susceptibility was associated with the GT repeat microsatellite polymorphism in the human TLR2 gene. Further subclassification of alleles into three subclasses revealed a significant association between the long-sized repeats ((GT) >23) and SLE. Though the results showed the absence of genetic association of TLR4 and TLR2 SNPs with the risk of developing SLE, we have identified a protective association between the microsatellite polymorphism in intron 2 of the TLR2 gene and SLE. Functionally, these (GT)n repeats may confer modifying effects or susceptibility to certain inflammatory conditions. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Recommanded Product: 5-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to innate immune receptor systemic lupus erythematosus susceptibility, (gt) repeat microsatellite, tlr2 polymorphisms, tlr4 polymorphisms, innate immune receptors, systemic lupus erythematosus and other aspects.Recommanded Product: 5-Methylpyrimidine-2,4(1H,3H)-dione

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Kuramochi, Hidekazu et al. published their research in Anticancer Research in 2021 |CAS: 65-71-4

The Article related to tas102 bevacizumab lymphocyte monocyte inflammation colorectal cancer, tas-102, bevacizumab, colorectal cancer, lymphocyte-to-monocyte ratio (lmr), neutrophil-to-lymphocyte ratio (nlr) and other aspects.Safety of 5-Methylpyrimidine-2,4(1H,3H)-dione

On June 30, 2021, Kuramochi, Hidekazu; Yamada, Takeshi; Yoshida, Yoichiro; Matsuda, Akihisa; Kamiyama, Hirohiko; Kosugi, Chihiro; Ishibashi, Keiichiro; Fukazawa, Atsuko; Ihara, Keisuke; Sonoda, Hiromichi; Yoshimatsu, Kazuhiko; Yoshida, Hiroshi; Hasegawa, Suguru; Sakamoto, Kazuhiro; Ishida, Hideyuki; Koda, Keiji; TAS CC3 Study Group published an article.Safety of 5-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was The pre-treatment lymphocyte-to-monocyte ratio predicts efficacy in metastatic colorectal cancer treated with TAS-102 and bevacizumab. And the article contained the following:

Our multicenter phase II TAS-CC3 study demonstrated favorable median progression-free survival (PFS) and overall survival (OS) of 32 metastatic colorectal cancer (mCRC) patients treated with TAS-102 + bevacizumab as 3rd-line treatment. We investigated the predictive and prognostic values of pre-treatment blood inflammation-based scores, including the neutrophil-to-lymphocyte (NLR), platelet-to-lymphocyte (PLR) and lymphocyte-to-monocyte ratio (LMR) on disease-control (DC), PFS and OS by a post-hoc anal. Receiver operating characteristic curve analyses of the 3 inflammation-based scores vs. DC showed the best predictive performance for LMR, followed by NLR and PLR. The high-LMR group had a significantly higher DC rate than the low group (87.5 vs. 43.8%). The high-LMR group showed significantly longer survival than the low group (4.9 vs. 2.3 m for median PFS) (21.0 vs. 6.1 m for median OS). The pre-treatment LMR is a valid predictive and prognostic biomarker for mCRC patients undergoing TAS-102 and bevacizumab treatment. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Safety of 5-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to tas102 bevacizumab lymphocyte monocyte inflammation colorectal cancer, tas-102, bevacizumab, colorectal cancer, lymphocyte-to-monocyte ratio (lmr), neutrophil-to-lymphocyte ratio (nlr) and other aspects.Safety of 5-Methylpyrimidine-2,4(1H,3H)-dione

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Fujimoto, Yoshiaki et al. published their research in Cancer Chemotherapy and Pharmacology in 2020 |CAS: 65-71-4

The Article related to trifluridine tipiracil metastatic colorectal cancer human, anti-brdu antibody, liver metastasis, peritoneal dissemination, tas-102), trifluridine (ftd), trifluridine/tipiracil (ftd/tpi and other aspects.Electric Literature of 65-71-4

On June 30, 2020, Fujimoto, Yoshiaki; Nakanishi, Ryota; Nukatsuka, Mamoru; Matsuoka, Kazuaki; Ando, Koji; Wakasa, Takeshi; Kitao, Hiroyuki; Oki, Eiji; Maehara, Yoshihiko; Mori, Masaki published an article.Electric Literature of 65-71-4 The title of the article was Detection of trifluridine in tumors of patients with metastatic colorectal cancer treated with trifluridine/tipiracil. And the article contained the following:

Trifluridine (FTD) is the active component of the nucleoside chemotherapeutic drug trifluridine/tipiracil (FTD/TPI), which is approved worldwide for the treatment of patients with metastatic gastrointestinal cancer. FTD exerts cytotoxic effects via its incorporation into DNA, but FTD has not been detected in the tumor specimens of patients. The purpose of this study was to detect FTD in tumors resected from metastatic colorectal cancer (mCRC) patients who were administered FTD/TPI. Another purpose was to investigate the turnover rate of FTD in tumors and bone marrow in a mouse model. Tumors and normal tissue specimens were obtained from mCRC patients who were administered FTD/TPI or placebo at Kyushu University Hospital. Tumors and bone marrow were resected from mice with peritoneal dissemination treated with FTD/TPI. To detect and quantitate FTD incorporated into DNA, immunohistochem. staining of paraffin-embedded specimens (IHC-p staining) and slot-blot anal. of DNA purified from these tissues were performed using an anti-BrdU antibody. IHC-p staining of proliferation and apoptosis markers was also performed. FTD was detected in metastatic tumors obtained from mCRC patients who were administered FTD/TPI, but who had discontinued the treatment several weeks before surgery. In a peritoneal dissemination mouse model, FTD was still detected in tumors 13 days after the cessation of FTD/TPI treatment, but had disappeared from bone marrow within 6 days. These results indicate that FTD persists longer in tumors than in bone marrow, which may cause a sustained antitumor effect with tolerable hematotoxicity. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Electric Literature of 65-71-4

The Article related to trifluridine tipiracil metastatic colorectal cancer human, anti-brdu antibody, liver metastasis, peritoneal dissemination, tas-102), trifluridine (ftd), trifluridine/tipiracil (ftd/tpi and other aspects.Electric Literature of 65-71-4

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Pritha Rao, T. V. et al. published their research in Proceedings of the National Academy of Sciences of the United States of America in 2020 |CAS: 65-71-4

The Article related to exopolysaccharide thymidine thya mutation chromosome cell lysis escherichia, cell lysis, chromosome fragmentation, chromosome replication, dtdp-glucose, enterobacterial common antigen and other aspects.Recommanded Product: 65-71-4

On December 29, 2020, Pritha Rao, T. V.; Kuzminov, Andrei published an article.Recommanded Product: 65-71-4 The title of the article was Exopolysaccharide defects cause hyper-thymineless death in Escherichia coli via massive loss of chromosomal DNA and cell lysis. And the article contained the following:

Thymineless death in Escherichia coli thyA mutants growing in the absence of thymidine (dT) is preceded by a substantial resistance phase, during which the culture titer remains static, as if the chromosome has to accumulate damage before ultimately failing. Significant chromosomal replication and fragmentation during the resistance phase could provide appropriate sources of this damage. Alternatively, the initial chromosomal replication in thymine (T)-starved cells could reflect a considerable endogenous dT source, making the resistance phase a delay of acute starvation, rather than an integral part of thymineless death. Here we identify such a low-mol.-weight (LMW)-dT source as mostly dTDP-glucose and its derivatives, used to synthesize enterobacterial common antigen (ECA). The thyA mutant, in which dTDP-glucose production is blocked by the rfbA rffH mutations, lacks a LMW-dT pool, the initial DNA synthesis during T-starvation and the resistance phase. Remarkably, the thyA mutant that makes dTDP-glucose and initiates ECA synthesis normally yet cannot complete it due to the rffC defect, maintains a regular LMW-dT pool, but cannot recover dTTP from it, and thus suffers T-hyperstarvation, dying precipitously, completely losing chromosomal DNA and eventually lysing, even without chromosomal replication. At the same time, its ECA+thyA parent does not lyse during T-starvation, while both the dramatic killing and chromosomal DNA loss in the ECA-deficient thyA mutants precede cell lysis. We conclude that: (1) the significant pool of dTDP-hexoses delays acute T-starvation; (2) T-starvation destabilizes even nonreplicating chromosomes, while T-hyperstarvation destroys them; and (3) beyond the chromosome, T-hyperstarvation also destabilizes the cell envelope. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Recommanded Product: 65-71-4

The Article related to exopolysaccharide thymidine thya mutation chromosome cell lysis escherichia, cell lysis, chromosome fragmentation, chromosome replication, dtdp-glucose, enterobacterial common antigen and other aspects.Recommanded Product: 65-71-4

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Guo, Pei et al. published their research in Journal of Biomolecular Structure and Dynamics in 2020 |CAS: 65-71-4

The Article related to reverse wobble thermodn stability staphylococcus, dna structure, hydrophobic interaction, minidumbbell, nuclear magnetic resonance, repeat expansions, reverse wobble t·t mispair and other aspects.Computed Properties of 65-71-4

Guo, Pei; Lam, Sik Lok published an article in 2020, the title of the article was Unprecedented hydrophobic stabilizations from a reverse wobble T·T mispair in DNA minidumbbell.Computed Properties of 65-71-4 And the article contains the following content:

Minidumbbell (MDB) is a newly found non-B DNA structure formed by short single-strand sequences. Up to now, three MDBs have been reported to form at neutral pH by sequences containing two repeats of TTTA, CCTG and CTTG. Among them, the thermodynamically less stable TTTA and CCTG MDBs have been proposed to be the structural intermediates that cause TTTA and CCTG repeat expansions during DNA replication in Staphylococcus aureus pathogen and myotonic dystrophy type 2 patients, resp. Although the CTTG MDB has a melting temperature of at least 13°C higher than those of the other two, no CTTG repeat expansion has ever been reported in any genomes. In this study, we successfully determined the solution structure of the CTTG MDB and observed for the first time the formation of a reverse wobble T·T mispair with two sym. hydrogen bonds. More importantly, we identified unprecedented hydrophobic interactions between the two Me groups of this T·T mispair and the four 2′-methylene groups of their nearby loop-closing base pair residues. These stabilizations account for the substantial increase in the MDB thermodn. stability which may govern the occurrence of repeat expansions. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Computed Properties of 65-71-4

The Article related to reverse wobble thermodn stability staphylococcus, dna structure, hydrophobic interaction, minidumbbell, nuclear magnetic resonance, repeat expansions, reverse wobble t·t mispair and other aspects.Computed Properties of 65-71-4

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Xu, Shiqiang et al. published their research in Journal of Plant Research in 2022 |CAS: 65-71-4

The Article related to genome atpb atpf biomarker chloroplast phylogenetic analysis abrus, abrus pulchellus subsp. cantoniensis, chloroplast genome, phylogenetic analysis, structural characteristics and other aspects.Formula: C5H6N2O2

On May 31, 2022, Xu, Shiqiang; Sun, Mingyang; Mei, Yu; Gu, Yan; Huang, Ding; Wang, Jihua published an article.Formula: C5H6N2O2 The title of the article was The complete chloroplast genome sequence of the medicinal plant Abrus pulchellus subsp. cantoniensis: genome structure, comparative and phylogenetic relationship analysis. And the article contained the following:

Abrus pulchellus subsp. cantoniensis, an endemic medicinal plant in southern China, is clin. used to treat jaundice hepatitis, cholecystitis, stomachache and breast carbuncle. Here, we assembled and analyzed the first complete chloroplast (cp) genome of A. pulchellus subsp. cantoniensis. The A. pulchellus subsp. cantoniensis cp genome size is 156,497 bp with 36.5% GC content. The cp genome encodes 130 genes, including 77 protein-coding genes, 30 tRNA genes and four rRNA genes, of which 19 genes are duplicated in the inverted repeats (IR) regions. A total of 30 codons exhibited codon usage bias with A/U-ending. Moreover, 53 putative RNA editing sites were predicted in 20 genes, all of which were cytidine to thymine transitions. Repeat sequence anal. identified 45 repeat structures and 125 simple-sequence repeats (SSRs) in A. pulchellus subsp. cantoniensis cp genome. In addition, 19 mononucleotides (located in atpB, trnV-UAC, ycf3, atpF, rps16, rps18, clpP, rpl16, trnG-UCC and ndhA) and three compound SSRs (located in ndhA, atpB and rpl16) showed species specificity between A. pulchellus subsp. cantoniensis and Abrus precatorius, which might be informative sources for developing mol. markers for species identification. Furthermore, phylogenetic anal. inferred that A. pulchellus subsp. cantoniensis was closely related to A. precatorius, and the genus Abrus formed a subclade with Canavalia in the Millettioid/Phaseoloid clade. These data provide a valuable resource to facilitate the evolutionary relationship and species identification of this species. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Formula: C5H6N2O2

The Article related to genome atpb atpf biomarker chloroplast phylogenetic analysis abrus, abrus pulchellus subsp. cantoniensis, chloroplast genome, phylogenetic analysis, structural characteristics and other aspects.Formula: C5H6N2O2

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Fernandez Montes, A. et al. published their research in Clinical and Translational Oncology in 2020 |CAS: 65-71-4

The Article related to metastatic colorectal cancer safety trifluridine tipiracil prognosis, metastatic colorectal cancer, nomogram, prognostic factors, real-life, refractory, trifluridine/tipiracil and other aspects.Electric Literature of 65-71-4

On March 31, 2020, Fernandez Montes, A.; Vazquez Rivera, F.; Martinez Lago, N.; Covela Rua, M.; Cousillas Castineiras, A.; Gonzalez Villarroel, P.; de la Camara Gomez, J.; Mendez Mendez, J. C.; Salgado Fernandez, M.; Candamio Folgar, S.; Reboredo Lopez, M.; Carmona Campos, M.; Gallardo Martin, E.; Jorge Fernandez, M.; Pellon Augusto, M. L.; Paris Bouzas, L.; Garcia Gomez, J. published an article.Electric Literature of 65-71-4 The title of the article was Efficacy and safety of trifluridine/tipiracil in third-line and beyond for the treatment of patients with metastatic colorectal cancer in routine clinical practice: patterns of use and prognostic nomogram. And the article contained the following:

Introduction: Trifluridine/tipiracil combination has shown a benefit over placebo in the treatment of patients with chemorefractory metastatic colorectal cancer (mCRC). We evaluated the efficacy and safety of this combination in the real-life setting at eight Galician centers in Spain. Patients and methods: This is a retrospective study of a cohort of patients with mCRC in treatment with trifluridine/tipiracil within usual clin. practice who have been previously treated or are not considered candidates for treatment with available therapies. Results: A total of 160 mCRC patients were included. Our data showed that 11.9% of patients achieved disease control. Median progression-free survival was 2.75 mo; at 5.66 mo follow-up, median overall survival was 7.94 mo. Asthenia and neutropenia (48.1% both) were the most frequent adverse events. Overall survival was lower in patients with ECOG 2, multiple metastatic sites, platelets count 350,000/μl, alk. phosphatase > 500 IU/l, and carcinoembryonic antigen > 10 ng/mL. Conclusion: The results of this study confirm the efficacy and safety of trifluridine/tipiracil in chemorefractory mCRC patients. However, patients in clin. practice differ from patients in clin. trials. Due to this, prognostic factors have special importance to offer the best therapeutic approach. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Electric Literature of 65-71-4

The Article related to metastatic colorectal cancer safety trifluridine tipiracil prognosis, metastatic colorectal cancer, nomogram, prognostic factors, real-life, refractory, trifluridine/tipiracil and other aspects.Electric Literature of 65-71-4

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Andre, Thierry et al. published their research in Future Oncology in 2020 |CAS: 65-71-4

The Article related to trifluridine tipiracil bevacizumab anticancer combination chemotherapy metastatic colorectal cancer, bevacizumab, capecitabine, first-line, metastatic colorectal cancer, trifluridine/tipiracil and other aspects.Electric Literature of 65-71-4

Andre, Thierry; Saunders, Mark; Kanehisa, Akira; Gandossi, Eric; Fougeray, Ronan; Amellal, Nadia Causse; Falcone, Alfredo published an article in 2020, the title of the article was First-line trifluridine/tipiracil plus bevacizumab for unresectable metastatic colorectal cancer: SOLSTICE study design.Electric Literature of 65-71-4 And the article contains the following content:

Trifluridine/tipiracil (TT) is an orally administered combination of the thymidine-based nucleoside analog trifluridine and the thymidine phosphorylase inhibitor tipiracil hydrochloride, which increases the bioavailability of cytotoxic trifluridine. Encouraging antitumor activity of first-line TT + bevacizumab (TT-B) has been observed in a Phase II study in patients with unresectable metastatic colorectal cancer ineligible for combination oxaliplatin- or irinotecan-based therapy. Here, we describe the design of SOLSTICE (NCT03869892), an open-label, Phase III trial in unresectable metastatic colorectal cancer patients who are not candidates for, or do not require, intensive therapy. The 854 patients were randomized 1:1 to receive first-line TT-B vs. capecitabine + bevacizumab. The primary objective is to demonstrate superior progression-free survival with TT-B over capecitabine + bevacizumab. The first patient was enrolled in March 2019. Lay abstract : Trifluridine/tipiracil is an oral chemotherapy drug combination that acts by affecting the DNA of tumor cells. In a previous study, initial (first-line) treatment with trifluridine/tipiracil plus the tumor-starving (anti-angiogenic) drug bevacizumab was effective in patients with metastatic colorectal cancer that could not be surgically removed (i.e., was unresectable) and who could not receive intensive therapy. The SOLSTICE trial is designed to compare the efficacy and safety of first-line trifluridine/tipiracil + bevacizumab vs. another treatment, capecitabine + bevacizumab, in patients with unresectable metastatic colorectal cancer who are not candidates for intensive therapy. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Electric Literature of 65-71-4

The Article related to trifluridine tipiracil bevacizumab anticancer combination chemotherapy metastatic colorectal cancer, bevacizumab, capecitabine, first-line, metastatic colorectal cancer, trifluridine/tipiracil and other aspects.Electric Literature of 65-71-4

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Ehlert, Christopher et al. published their research in Journal of Computational Chemistry in 2020 |CAS: 65-71-4

The Article related to x ray absorption spectra transition potential kohn sham, simulation x ray absorption spectra thymine, x-ray absorption, x-ray absorption spectroscopy, transition-potential method, δ-kohn-sham and other aspects.COA of Formula: C5H6N2O2

On July 15, 2020, Ehlert, Christopher; Klamroth, Tillmann published an article.COA of Formula: C5H6N2O2 The title of the article was PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method. And the article contained the following:

Near edge X-ray absorption fine structure (NEXAFS) spectra and their pump-probe extension (PP-NEXAFS) offer insights into valence- and core-excited states. We present PSIXAS, a recent implementation for simulating NEXAFS and PP-NEXAFS spectra by means of the transition-potential and the Δ-Kohn-Sham method. The approach is implemented in form of a software plugin for the Psi4 code, which provides access to a wide selection of basis sets as well as d. functionals. We briefly outline the theor. foundation and the key aspects of the plugin. Then, we use the plugin to simulate PP-NEXAFS spectra of thymine, a system already investigated by others and us. It is found that larger, extended basis sets are needed to obtain more accurate absolute resonance positions. We further demonstrate that, in contrast to ordinary NEXAFS simulations, where the choice of the d. functional plays a minor role for the shape of the spectrum, for PP-NEXAFS simulations the choice of the d. functional is important. Especially hybrid functionals (which could not be used straightforwardly before to simulate PP-NEXAFS spectra) and their amount of “Hartree-Fock like” exact exchange affects relative resonance positions in the spectrum. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).COA of Formula: C5H6N2O2

The Article related to x ray absorption spectra transition potential kohn sham, simulation x ray absorption spectra thymine, x-ray absorption, x-ray absorption spectroscopy, transition-potential method, δ-kohn-sham and other aspects.COA of Formula: C5H6N2O2

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia