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| 1 | 从原子到大分子体系的计算机模拟——计算化学50年显示文摘本文综述并修订了从20世纪50年代末至今,我们在计算化学领域所做的一些有意义的工作。序言部分把我们的工作置于当代科学的背景之下。然后我们以一种经典的基准测试体系——一种新的单粒子表象(即替代传统的原子和分子自旋轨道的化学自旋轨道)所构建的氢分子(H2)波函数——作为开始。用Hartree-Fock-Heitler-London(HF-HL)对从双原子分子到小的多原子分子进行计算所得的结果,与用传统的Hartree-Fock(HF)和Heitler-London(HL)计算的结果进行了对比;我们推断出,使用HF-HL水平的解决方案是计算量子化学的一个通用而且合理的选择。此外,我们也指出用化学自旋轨道构建的波函数,与HF-HL模型所得的波函数是等同的。除了这些计算之外,我们还对相关能、威格纳(Wigner)和库仑空穴(Coulomb Hole)泛函进行了评判性分析。上述研究工作是Hartree-Fock早期工作的继承与发展,这一时期以对原子和分子体系的先驱性计算为特征,包括基组优化、在HF和后HF(post Hartree-Fock)方法水平上的原子能量表格化以及用超级分子方法获得势能面。但是,要处理大分子体系并清楚地考察温度和时间,我们必须改用统计方法;我们回顾了用蒙特卡罗(Monte Carlo)、分子动力学和朗之万(Langevin)动力学,首先针对平衡的体系,而后在非平衡的开放体系中的模拟。对把这些模型联合起来建立的全局模拟法,也进行了详细的讨论。以上所有的工作既需要计算机硬件,也需要应用于计算化学各分支的程序。本文重温了过去半个世纪中人们编写、存档、免费发布的量子化学原子和分子程序以及统计力学程序。也回顾了20世纪80年代初,我们在设计和组装并行性超级计算机架构方面所做的先驱性工作,这些工作实现了计算化学上的第一个大规模并行计算。 | Enrico Clementi Giorgina Corongiu 帅志刚 马忠云 张天 尚远 | 2011 | 化学进展2011，23，9： | 12 |
| 2 | 双峰分布颗粒体系的多角度动态光散射数据反演(英文)显示文摘采用多角度动态光散射和加权正则化反演方法,对4组模拟的双峰分布颗粒体系(100/600nm,200/600nm,300/600nm和350/600nm)分别选取1、3、6和10个散射角进行测量.粒度反演结果表明,采用加权正则化方法反演双峰颗粒体系的多角度动态光散射测量数据,可获得峰值位置比小于2∶1且含有大粒径(>350nm)颗粒的双峰颗粒粒度分布.采用标准聚苯乙烯乳胶颗粒进行实测的结果验证了这一结论.得到含大粒径颗粒的双峰粒度分布反演结果的原因在于,多角度动态光散射能提供更多的大粒径颗粒的粒度信息,加权正则化反演方法能减少测量数据中的噪声,因而多角度动态光散射测量数据的加权反演能实现峰值位置比小于2∶1且含有大粒径颗粒的双峰颗粒体系的测量. | 徐敏 申晋 朱新军 THOMAS John C CLEMENTI Luis A VEGA Jorge R | 2017 | 光子学报2017，46，2： | 7 |
| 3 | Development of an HPLC–UV assay method for the simultaneous quantification of nine antiretroviral agents in the plasma of HIV-infected patients显示文摘A new method using high-performance liquid chromatography coupled with ultra violet detection(HPLC–UV)was developed and validated for the simultaneous quantification of atazanavir,dolutegravir,darunavir,efavirenz,etravirine lopinavir,raltegravir,rilpivirine and tipranavir in human plasma.For the first time we reported here the development and validation of an HPLC–UV assay to quantify the frequently administered 9antiretroviral compounds including dolutegravir and rilpivirine.A simple solid phase extraction procedure was applied to 500 μL aliquots of plasma.The chromatographic separation of the drugs and internal standard(quinoxaline) was achieved with a gradient of acetonitrile and sodium acetate buffer on a C_(18) reverse-phase analytical column with a 25 min analytical run time.Calibration curves were optimised according to the therapeutic range of drug concentrations in patients,and the coefficient of determination(r^2) was higher than0.99 for all analytes.Mean intraday and interday precisions(RSD) for all compounds were less than 15.0%,and the mean accuracy(% deviation from nominal concentration) was also found to be less than 15.0%.Extraction recovery range was between 80% and 120% for all drugs analysed.The solid phase extraction and HPLC–UV method enable a specific,sensitive,and reliable simultaneous determination of nine antiretroviral agents in plasma.Good extraction efficiency and low limit of HPLC–UV quantification make this method suitable for use in clinical trials and therapeutic drug monitoring. | Nitin Charbe Sara Baldelli Valeria Cozzi Simone Castoldi Dario Cattaneo Emilio Clementi | 2016 | Journal of Pharmaceutical Analysis2016，6，6： | 4 |
| 4 | THR EFFECT OF OXIDE LAYER FORMATION ON THE ADHESION OF CONDUCTIVE POLYMER COATING TO A MILDSTEEL显示文摘Arolled mild steel wascoated byconductive polymers( polyaniline/ MMPand polyaniline/HCSA) andthenim mersedin hot water(50 ℃) fordifferenttimesforstudytheadhesion ofcoatings.It wasfound thatthe adhesion tendsto decrease over time. Thestudyshown that onebrittle and porous Fe3 O4 layer formed between conductive polymercoating and steelsub stratein a moistenvironmentand, asa result, decreased thecoating adhesions. | Y. L. Zhang1) and G. Spinks2) 1) Departmentof Mechanical Engineering,Ngee Ann Polytechnic,535 Clementi Road,Singapore5994892) Intelligent Polymer Research Institute, University of Wollongong, Northfields Ave, Wollongong, NSW, Australia,2522 | 1999 | Acta Metallurgica Sinica(English Letters)1999，12，4： | 3 |
| 5 | Safety and feasibility of thullium laser transurethral resection of prostate for the treatment of benign prostatic enlargement in overweight patients显示文摘Objective:We aimed to determine safety and feasibility of thulium laser transurethral vapoenucleation of prostate(ThuVEP)for treatment of obese patients affected by benign prostatic hyperplasia(BPH).Methods:We retrospectively analysed data of 452 patients with BPH who underwent ThuVEP from February 2012 to March 2016 in a single center.Patients were divided into three groups according to body mass index(BMI,kg/m^2):Normal weight(18.5≤BMI<25;Group A),overweight(25≤BMI<30;Group B)and obese(BMI≤30;Group C),for a total of 412 patients evaluable for this study.Preoperative total serum prostate-specific antigen(PSA),digital rectal examination of the prostate,transrectal ultrasound(TRUS),renal ultrasound,urine culture,uroflowmetry,International Prostate Symptoms Score(IPSS),and Quality of Life(QoL)score were analyzed.Post-operative complications,hospital stay and days of catheterization,questionnaires and uroflowmetry at 1 and 3 months after surgery were evaluated.Preoperative data,surgical outcomes,complication rate and clinical outcomes were compared between groups.Results:The median age of patients was 69 years(Interquartile Range[IQR 10]).The preoperative median IPSS among groups was 19(IQR 8.75),20(IQR 10),and 18(IQR 10)respectively.At 1 and 3 months of follow-up,this value was 8(IQR 7),8(IQR 4),7(IQR 5)and 5(IQR 6.25),5(IQR 6),6(IQR 5),respectively(all p between groups>0.05).There was no statistically significant difference among three groups as for hospital stay and days of catheterization(p>0.05).Conclusion:Our results showed that ThuVEP was safe and feasible even in overweight patients with substantially enlarged prostate. | Luca Carmignani Maria Chiara Clementi Claudia Signorini Gloria Motta Sebastiano Nazzani Franco Palmisano Elisa De Lorenzis Michele Catellani Alessandro Francesco Mistretta Andrea Conti Valeria Tringali Maria Beatrice Costa Damiano Vizziello | 2019 | Asian Journal of Urology2019，6，3： | 3 |
| 6 | Peritonitis from Perforated Appendicitis: Stress Response after Laparoscopic or Open Treatment显示文摘 | Schietroma Mario Piccione Federica Carlei Francesco Clementi Marco Bianchi Zuleyka de Vita Fabiola Amicucci Gianfranco | 2012 | EN2012，，5： | 2 |
| 7 | Investigation of the microbial ecology of Ciauscolo, a traditional Italian salami, by culture-dependent techniques and PCR-DGGE显示文摘 | Gloria Silvestri Sara Santarelli Lucia Aquilanti Alessandra Beccaceci Andrea Osimani Franco Tonucci Francesca Clementi | 2007 | Meat Science2007，，3： | 2 |
| 8 | Systematic review of ablative therapy for the treatment of renal allograft neoplasms显示文摘BACKGROUND To date,there are no guidelines on the treatment of solid neoplasms in the transplanted kidney.Historically,allograft nephrectomy has been considered the only reasonable option.More recently,nephron-sparing surgery (NSS) and ablative therapy (AT) have been proposed as alternative procedures in selected cases.AIM To review outcomes of AT for the treatment of renal allograft tumours.METHODS We conducted a systematic review according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses 2009 Checklist.PubMed was searched in March 2019 without time restrictions for all papers reporting on radiofrequency ablation (RFA),cryoablation (CA),microwave ablation (MWA),high-intensity focused ultrasound (HIFU),and irreversible electroporation (IRE) of solid tumours of the kidney allograft.Only original manuscripts describing actual cases and edited in English were considered.All relevant articles were accessed in full text.Additional searches included all pertinent references.Selected studies were also assessed for methodological quality using a tool based on a modification of the Newcastle Ottawa scale.Data on recipient characteristics,transplant characteristics,disease characteristics,treatment protocols,and treatment outcomes were extracted and analysed.Given the nature and the quality of the studies available (mostly retrospective case reports and small retrospective uncontrolled case series),a descriptive summary was provided.RESULTS Twenty-eight relevant studies were selected describing a total of 100 AT procedures in 92 patients.Recipient age at diagnosis ranged from 21 to 71 years whereas time from transplant to diagnosis ranged from 0.1 to 312 mo.Most of the neoplasms were asymptomatic and diagnosed incidentally during imaging carried out for screening purposes or for other clinical reasons.Preferred diagnostic modality was Doppler-ultrasound scan followed by computed tomography scan,and magnetic resonance imaging.Main tumour types were: papillary renal cell carcinoma (RCC) and clear cell RCC.Maximal tumour diameter ranged from 5 to 55 mm.The vast majority of neoplasms were T1a N0 M0 with only 2 lesions staged T1b N0 M0.Neoplasms were managed by RFA (n = 78),CA (n = 15),MWA (n = 3),HIFU (n = 3),and IRE (n = 1).Overall,3 episodes of primary treatment failure were reported.A single case of recurrence was identified.Follow-up ranged from 1 to 81 mo.No cancer-related deaths were observed.Complication rate was extremely low (mostly < 10%).Graft function remained stable in the majority of recipients.Due to the limited sample size,no clear benefit of a single procedure over the other ones could be demonstrated.CONCLUSION AT for renal allograft neoplasms represents a promising alternative to radical nephrectomy and NSS in carefully selected patients.Properly designed clinical trials are needed to validate this therapeutic approach. | Evaldo Favi Nicholas Raison Federico Ambrogi Serena Delbue Maria Chiara Clementi Luca Lamperti Marta Perego Matteo Bischeri Mariano Ferraresso | 2019 | World Journal of Clinical Cases2019，7，17： | 2 |
| 9 | From carotid plaque biology to serologic markers of vulnerability to predictthe risk of cerebrovascular events 显示文摘 | Cola C Clementi E Biondi-Zoccai G | 2007 | Acta Chit Belg2007，107，2： | 1 |
| 10 | Antibodies against small molecules 显示文摘 | Clementi M E Marini S Condo S G | 1991 | Ann Ist Super Sanita1991，27，1： | 1 |
| 11 | Genomics and biological ac- tivity of neutrophil gelatinase-associated lipoealin in several clini- cal settings显示文摘 | Virzi GM Clementi A de Cal M | 2013 | Blood Purif2013，35，13： | 1 |
| 12 | Brain nicotinic acetylcholine re- ceptors: native subtypes and their relevance显示文摘 | Gotti C Zoli M Clementi F | 2006 | Trends Phar- macol Sci2006，27，9： | 1 |
| 13 | Incidence and predictors of coronarystent thrombosis: evidence from an international collaborative meta-analysisincluding 30 studies, 221,066 patients, and 4276 thromboses显示文摘 | D Ascenzo F Bollati M Clementi F | 2012 | InternationalJournal of Cardiology2012，，： | 1 |
| 14 | Stroke and major bleeding risk in elderly patients aged S 75 years with atrial fibrillation: the Loire Valley at- rial fibrillation project 显示文摘 | Lip GY Clementy N Pericart L | 2015 | Stroke2015，46，1： | 1 |
| 15 | Inherited perforin and Fas mutations in a patient with autoimmune lymphoproliferative syndrome and lymphoma显示文摘 | Clementi R Dagna L Dianzani U | 2004 | N Engl J Med2004，351，14： | 1 |
| 16 | Aβ(31-35)and Aβ (25-35)fragments of amyloid beta-protein induce cellular death throuIgh apoptotic signals:role of the redox stale of methionine-35显示文摘 | Clementi ME Marini S Coletta M | 2005 | FEBS Letters2005，579，13： | 1 |
| 17 | From carotid plaque bi ology to serologic markers of vulnerability to predict the risk of cerebrovascular events显示文摘 | Cola C Clementi E Biondi-Zoccai G | 2007 | Acta Chir Belg2007，107，： | 1 |
| 18 | Chronicfatigue syndrome:identification of distinct subgroups onthe basis of allergy and psychologicvariables显示文摘 | Borish L Schmaling K Di Clementi JD et a l | 1998 | J AllergyClin Immunol1998，1022，： | 1 |
| 19 | Persistent inhibition of cell respiration by nitric oxide : crucial role of S- nitrosylation of ruitochondrial complex Ⅰ and protective aetion of glutathione 显示文摘 | Clementi E Brown CC Feelisch M | 1998 | Proc Natl Acad Sci USA1998，95，： | 1 |
| 20 | A theory of financing constraints and firm dynamics 显示文摘 | Clementi G L Hopenhayn H A | 2006 | Quarterly Journal of Economics2006，121，1： | 1 |
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