Ab initio characterization of the Ne-I2 van der Waals complex: Intermolecular potentials and vibrational bound states

A theoretical study of the potential energy surface and bound states is performed for the ground state of the NeI2 van der Waals (vdW) complex. The three-dimensional interaction energies are obtained from ab initio coupled-cluster, coupled-cluster single double (triple)/complete basis set, calculations using large basis sets, of quadruple- through quintuple-zeta quality, in conjunction with relativistic effective core potentials for the heavy iodine atoms. For the analytical representation of the surface two different schemes, based on fitting and interpolation surface generation techniques, are employed. The surface shows a double-minimum topology for linear and T-shaped configurations. Full variational quantum mechanical calculations are carried out using the model surfaces, and the vibrationally averaged structures and energetics for the NeI2 isomers are determined. The accuracy of the potential energy surfaces is validated by a comparison between the present results and the corresponding experimental data available. In lieu of more experimental measurements, we also report our results/predictions on higher bound vibrational vdW levels, and the influence of the employed surface on them is discussed. © 2011 American Institute of Physics.The authors thank Centro de Calculo (IFF), CTI (CSIC), and CESGA for allocation of computer time. This work has been supported by DGICYT, Spain, Grant No. FIS2010- 18132.Peer Reviewe

HeI 2 interaction potential based on an interpolation scheme

We present a new CCSD(T) interaction potential for the ground state of the HeI 2 complex. We used the general interpolation method for constructing smooth potential surfaces from ab initio data based on the reproducing kernel Hilbert Space and the inverse problem theory proposed by Ho and Rabitz [J. Chem. Phys. 1996, 104, 2584]. A global, full-dimensional representation of the surface is obtained using the CCSD(T)/complete basis set ab initio data by García-Gutierrez et al. [J. Phys. Chem. A 2009, 113, 5754]. We found that the present constructed potential represents all characteristics of the surface, and the differences with the previous analytical surface, based on the same set of ab initio data, are analyzed. Further, the influence of different generation procedures of the surface on the stability of the two, linear and T-shaped, isomers, and vibrational states of the cluster is also discussed. © 2012 Wiley Periodicals, Inc. A new CCSD(T) interaction potential for the HeI 2 ground state complex is constructed using the reproducing kernel Hilbert Space interpolation method. The influence of different generation procedures of the surface on the stability of the two, linear and T-shaped, isomers, and vibrational states of the cluster in comparison with the experimental measurements is also discussed. Copyright © 2012 Wiley Periodicals, Inc.Peer Reviewe

Transformación Digital: experiencias colectivas

ilustraciones, graficas, videosPara la Universidad Nacional de Colombia, la educación, la ciencia y la tecnología son los pilares que permiten afrontar los cambios y retos que necesita Colombia. En esa medida, hemos aunado esfuerzos y habilidades hacia la articulación inteligente de capacidades en el ecosistema UNAL. Como resultado de este trabajo, presentamos el libro Transformación Digital: experiencias colectivas, una serie de artículos narrados por expertos en Transformación Digital de organizaciones del sector público y privado colombianos. Aquí encontrarán abordajes teóricos, reflexiones y casos reales de instituciones de gran trayectoria abocados a los retos y problemáticas de sus sectores para asumir la Transformación Digital como un camino hacia el cambio cultural. Estas trayectorias toman como base el abanico de posibilidades que brindan las herramientas de la Cuarta Revolución Industrial. (Texto tomado de la fuente)La Transformación Digital: el camino hacia el cambio cultural de la Universidad Nacional de Colombia -- UNALab: un potencializador de las capacidades internas en la Universidad Nacional de Colombia para la Transformación Digital-- Transformación Digital, educación para todos y diseño universal para el aprendizaje -- La Transformación Digital en la Facultad de Medicina de la UNAL en el marco de la Pandemia -- Relato de la experiencia de Integración Transformación Digital en el curso SCADA y Controladores Industriales de la Facultad de Ingeniería de la Universidad Nacional de Colombia - Sede Bogotá -- Una mirada a la Transformación Digital: retos, oportunidades y transferencia de conocimiento -- HORUS: Sistema de visibilidad científica para la Transformación Digital de la Universidad Nacional de Colombia -- Transformación Digital en la gestión ambiental para la sustentabilidad -- Aproximaciones para desarrollar una cultura digital en las organizaciones -- Transformación Digital de la justicia: la interoperabilidad como habilitador tecnológico para la materialización del piloto de Expediente Electrónico Judicial en Colombia -- Transformación Digital en la educación superior en Colombia: oportunidades y retos para la implementación y construcción de datos e indicadores -- Los laboratorios digitales de Bogotá (2016-2020): aprendizajes para Colombia a partir de una experiencia de transformación territorial -- Democracia directa: Gobierno abierto y presupuestos participativos en Bogotá -- Plan Bogotá Territorio Inteligente: proceso de diseño, construcción e implementaciónPrimera edición, enero de 202

Centrality dependence of the charged-particle multiplicity density at mid-rapidity in Pb-Pb collisions at sNN\sqrt{s_{NN}} = 2.76 TeV

The centrality dependence of the charged-particle multiplicity density at mid-rapidity in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV is presented. The charged-particle density normalized per participating nucleon pair increases by about a factor 2 from peripheral (70-80%) to central (0-5%) collisions. The centrality dependence is found to be similar to that observed at lower collision energies. The data are compared with models based on different mechanisms for particle production in nuclear collisions.The centrality dependence of the charged-particle multiplicity density at mid-rapidity in Pb-Pb collisions at $\sqrt{s_{\rm NN}}$ = 2.76 TeV is presented. The charged-particle density normalized per participating nucleon pair increases by about a factor 2 from peripheral (70-80%) to central (0-5%) collisions. The centrality dependence is found to be similar to that observed at lower collision energies. The data are compared with models based on different mechanisms for particle production in nuclear collisions

The impact of surgical delay on resectability of colorectal cancer: An international prospective cohort study

AimThe SARS-CoV-2 pandemic has provided a unique opportunity to explore the impact of surgical delays on cancer resectability. This study aimed to compare resectability for colorectal cancer patients undergoing delayed versus non-delayed surgery.MethodsThis was an international prospective cohort study of consecutive colorectal cancer patients with a decision for curative surgery (January-April 2020). Surgical delay was defined as an operation taking place more than 4 weeks after treatment decision, in a patient who did not receive neoadjuvant therapy. A subgroup analysis explored the effects of delay in elective patients only. The impact of longer delays was explored in a sensitivity analysis. The primary outcome was complete resection, defined as curative resection with an R0 margin.ResultsOverall, 5453 patients from 304 hospitals in 47 countries were included, of whom 6.6% (358/5453) did not receive their planned operation. Of the 4304 operated patients without neoadjuvant therapy, 40.5% (1744/4304) were delayed beyond 4 weeks. Delayed patients were more likely to be older, men, more comorbid, have higher body mass index and have rectal cancer and early stage disease. Delayed patients had higher unadjusted rates of complete resection (93.7% vs. 91.9%, P = 0.032) and lower rates of emergency surgery (4.5% vs. 22.5%, P ConclusionOne in 15 colorectal cancer patients did not receive their planned operation during the first wave of COVID-19. Surgical delay did not appear to compromise resectability, raising the hypothesis that any reduction in long-term survival attributable to delays is likely to be due to micro-metastatic disease

Delaying surgery for patients with a previous SARS-CoV-2 infection

Not availabl