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Journal articles on the topic 'The Psychological Continuum Model (PCM)'

Author: Grafiati

Published: 4 June 2021

Last updated: 4 February 2022

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1

Kang, Hee-Yeob. "The Stage-Based Development of Degree of Participation and Flow among Tennis Participants: Using Psychological Continuum Model." Journal of Sport and Leisure Studies 80 (April 30, 2020): 161–72. http://dx.doi.org/10.51979/kssls.2020.04.80.161.

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2

Nyadzayo, Munyaradzi W., Civilai Leckie, and Heath McDonald. "CSR, relationship quality, loyalty and psychological connection in sports." Marketing Intelligence & Planning 34, no. 6 (September 5, 2016): 883–98. http://dx.doi.org/10.1108/mip-08-2015-0148.

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Purpose The purpose of this paper is to investigate the role played by corporate social responsibility (CSR) in building relationship quality (RQ) in the context of sports organisations. In turn, the link between RQ and customer loyalty is examined. Acknowledging that customers develop a psychological connection with the sports organisation over time, the study also examines whether the link between CSR and RQ is moderated by the psychological continuum model (PCM) stages (awareness, attraction, attachment and allegiance). Design/methodology/approach The survey data were drawn from almost 6,000 season ticket holders of a professional sports club. Structural equation modelling and the non-parametric bootstrapping regression technique were used to test the hypotheses. Findings The results support the direct impact of CSR activities on RQ. RQ, in turn, drives customer loyalty. Importantly, RQ is found to fully mediate the relationship between CSR and customer loyalty. However, as customers move through the psychological connection stages, the effect of CSR on customer loyalty via RQ tends to diminish. Practical implications This study provides evidence of a direct impact of CSR activities on RQ, and also attests the role of psychological connection in sports organisations. Originality/value The incorporation of a multidimensional RQ construct and the PCM stages allows a deeper understanding of how CSR might be employed to achieve organisational goals.

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Pu, Haozhou, and Jeffrey James. "The distant fan segment." International Journal of Sports Marketing and Sponsorship 18, no. 4 (November 6, 2017): 418–38. http://dx.doi.org/10.1108/ijsms-05-2016-0022.

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Purpose With the available technological tools, fans are able to access sport products regardless of geographic proximity. Through technology, fans can follow sports teams from other countries. In contrast to previous research focused on the local fan, in this paper we report on a study of a group of distant fans – Chinese National Basketball Association (NBA) fans – as the focal object. The study was guided by three questions: RQ1: what motives drive a distant fan’s involvement with their favorite NBA team? RQ2: are there differences in the motives associated with the different stages of psychological connection among distant fans? RQ3: are there differences in the amount of media consumption at the different stages of psychological connection? The paper aims to discuss these issues. Design/methodology/approach An online survey was distributed to consumers of a Chinese sports message board to assess the motives of distant fans (n=281) following teams in the NBA, and strength of psychological connection to the NBA based on the psychological continuum model (PCM). Findings There were significant differences in the motives for following a distant NBA team among the respondents at different stages of psychological connection. Significant differences were also found among Chinese NBA fans at the respective stages regarding media consumption. Originality/value This study contributes to the advancement of knowledge regarding sport fandom. It is one of the first studies to include an assessment of the sport consumption motives of distant fans, more specifically, motives influencing Chinese fans’ consumption of the NBA. Utilizing the PCM allows for the segmentation of a specific fan population and to ascertain whether there are differences in the motives and behaviors associated with different stages of an individual’s psychological connection with a team.

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Filo, Kevin, Daniel C. Funk, and Danny O’Brien. "The Meaning Behind Attachment: Exploring Camaraderie, Cause, and Competency at a Charity Sport Event." Journal of Sport Management 23, no. 3 (May 2009): 361–87. http://dx.doi.org/10.1123/jsm.23.3.361.

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Charity sport events have emerged as widespread and integral fundraising mechanisms for charitable organizations. This article explores the meaning that charity sport events hold in participants’ lives. Using the Psychological Continuum Model (PCM) as the theoretical framework, the authors examine participant attachment to charity sport events. Semi-structured interviews were conducted with participants in a charity sport event (N= 32) to discuss their perceptions of the event and their overall event experiences. Results revealed that camaraderie, cause, and competency reflect the enhanced meaning of the event and provide further explanation of attachment. Suggestions are made for charitable organizations and host communities to leverage these factors effectively and develop long-term sustainable events, and to assist in recruiting volunteers and facilitating social change in host communities.

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Gregg, Elizabeth A., David A. Pierce, Kristi M. Sweeney, and Jason W. Lee. "Purposeful pedaling: analyzing MS 150 participant behavior." International Journal of Event and Festival Management 6, no. 3 (October 19, 2015): 269–81. http://dx.doi.org/10.1108/ijefm-04-2015-0020.

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Purpose – The purpose of this paper is to explore factors affecting participant awareness, attraction, and attachment to the National Multiple Sclerosis Society’s (NMSS) MS 150 PGA Tour Cycle to the Shore charitable bike ride utilizing the Psychological Continuum Model (PCM) developed by Funk and James. In addition, the authors sought to outline variables sport organizations can use to predict donor behavior. Design/methodology/approach – Data for this project were derived from an electronic survey distributed to race participants and was analyzed in SPSS® software. Regression analysis was employed. Findings – The findings support previous research employing the PCM; wherein social situational variables have the greatest influence on the relational significance of hedonic and dispositional needs in attraction and attachment to sporting events. The work supports the inclusion of communities as an additional attachment outcome. Practical implications – In all, 92 percent of riders were informed about the event through word of mouth (WOM) marketing, highlighting the importance this promotional technique in the awareness stage of the PCM. NMSS would be well served by capitalizing on the power of WOM. Originality/value – The research provides insight into predictors of fundraising efficacy. In terms of fundraising effectiveness, participants with four or more years of participation were six times more likely than first-year riders to raise $1,000 or more.

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Filo, Kevin, Daniel C. Funk, and Glen Hornby. "The Role of Web Site Content on Motive and Attitude Change for Sport Events." Journal of Sport Management 23, no. 1 (January 2009): 21–40. http://dx.doi.org/10.1123/jsm.23.1.21.

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Sport event tourism is a major component of sport related tourism in many countries. Sport event organizations should strive to develop Internet marketing communication that features event information relevant to potential sport tourists. Using the Psychological Continuum Model (PCM) as its theoretical framework, this article presents two studies examining information requirements for sport event Web sites and evaluating the impact of Web site communications on consumer motivation and attitudes toward the event. Study 1 first used an open-ended response listing exercise to identify 15 information themes that should be accessible on a sport event Web site (N= 54) and then demonstrated in a between-subjects experimental design that providing these information themes increased satisfaction with the Web site (N= 40). Study 2 used a within-subjects experimental design to reveal that provision of these information themes had no impact on travel motives, but did increase favorable attitudes toward a sport event and intention to attend the event (N= 39). This research provides evidence that Web site marketing communication does activate attitude change within consumers, as well as empirical support for attitude change within the PCM framework. Findings highlight the potential strategic use of Web site communication for sport event organizers to enhance consumer attitudes toward the event and increase attendance.

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Filo, Kevin, Daniel Funk, and Danny O’Brien. "The Antecedents and Outcomes of Attachment and Sponsor Image Within Charity Sport Events." Journal of Sport Management 24, no. 6 (November 2010): 623–48. http://dx.doi.org/10.1123/jsm.24.6.623.

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Sport events benefiting a charitable cause have emerged as meaningful experiences for participants. These charity sport events may allow event sponsors to shape perceptions of corporate image among event participants. Using the Psychological Continuum Model (PCM) as the theoretical framework, the factors that contribute to participants’ perceptions of event sponsors are examined. The influence of this image of event sponsors on behavioral outcomes among participants is also investigated. A post-event questionnaire was administered to participants in a sport event (N= 672) to investigate the relationships among motives, sponsor image, event attachment, purchase intent, and future participation intent. Results reveal that recreation and charity motives contribute to event attachment, while charity motives and event attachment contribute to sponsor image. Significantly, sponsor image and attachment contribute to purchase intent for event sponsors’ products. Finally, sponsor image does not influence future participation intent, while event attachment does. The results illustrate the discrete roles that sponsor image and attachment play in sport consumption activities. Suggestions are made for the strategic selection and marketing of events by potential sponsors to most effectively leverage event sponsorship opportunities.

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8

Ofianto, Ofianto. "MODEL LEARNING CONTINUUM KETERAMPILAN BERPIKIR HISTORIS (HISTORICAL THINGKING) PEMBELAJARAN SEJARAH SMA." Diakronika 17, no. 2 (January 1, 2018): 168. http://dx.doi.org/10.24036/diakronika/vol17-iss2/27.

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Kecenderungan tumpang tintih materi pelajaran sejarah di sekolah dewasa ini, baik antar jenjang pendidikan maupun antar kelas pada jenjang pendidikan yang sama menjadi fenomena yang selalu menarik untuk dikaji. Materi sejarah yang demikian tidak akan terjadi bila secara rutin dilakukan penyusunan learning continuum (LC) oleh semua kalangan terkait. Penelitian ini dilakukan untuk menghasilkan model learning continuum keterampilan berpikir historis mata pelajaran sejarah SMA. LC keterampilan berpikir historis, menggambarkan peningkatan keterampilan peserta didik untuk menguasai keterampilan berpikir historis mulai dari keterampilan dasar hingga keterampilan yang paling tinggi pada pembelajaran sejarah SMA. Penelitian melalui dua tahap, yakni tahap pengembangan model LC dan tahap pengembangan instrumen yang disertai uji dengan coba terbatas. Data dianalisis dengan Partial Credit Model (PCM) menggunakan program QUEST. Hasil pengembangan aspek dan sub aspek LC keterampilan berpikir historis menghasilkan dua keterampilan yakni keterampilan dasar (basic skill) dan keterampilan penelitian sejarah (historical research capabilities). Hasil uji coba menunjukkan bahwa tes terbukti fit dengan PCM. Reliabilitas tes uji coba baik, dengan koefisien alpha Cronbach sebesar 0,82.

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9

da Silva, Clarissa O., André Gustavo H. Barbosa, Emerson T. da Silva, Edson Luiz L. da Silva, and Marco Antonio C. Nascimento. "A study of amino-protecting groups using the polarizable continuum model (PCM)." Theoretical Chemistry Accounts 111, no. 2-6 (December 17, 2003): 231–36. http://dx.doi.org/10.1007/s00214-003-0514-7.

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10

Bugeanu, Monica, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, and Luca Frediani. "Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements." Physical Chemistry Chemical Physics 17, no. 47 (2015): 31566–81. http://dx.doi.org/10.1039/c5cp03410h.

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The sparsity pattern obtained in the wavelet Galerkin boundary element representation of the PCM boundary integral operators. By employing a wavelet basis on a smooth solvent-excluded molecular surface the method is able to guarantee solutions with high accuracy at a linear cost in memory and computational time.

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11

Nishimoto, Yoshio, and Dmitri G. Fedorov. "The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model." Physical Chemistry Chemical Physics 18, no. 32 (2016): 22047–61. http://dx.doi.org/10.1039/c6cp02186g.

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12

Fedorov, Dmitri G., Kazuo Kitaura, Hui Li, Jan H. Jensen, and Mark S. Gordon. "The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)." Journal of Computational Chemistry 27, no. 8 (2006): 976–85. http://dx.doi.org/10.1002/jcc.20406.

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13

GHALAMI-CHOOBAR, BAHRAM, ALI GHIAMI-SHOMAMI, and PARIA NIKPARSA. "THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION." Journal of Theoretical and Computational Chemistry 11, no. 02 (April 2012): 283–95. http://dx.doi.org/10.1142/s0219633612500307.

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In this work, calculations of p K b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF /6-31 G ** and B3LYP /6-31 G ** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated p K b values using the B3LYP /6-31 G ** are better than those using the corresponding HF /6-31 G **. At first, the correlation equation was found to determine the p K b values of the investigated anilines. Then, this correlation equation was used to calculate the p K b values of the sulfonamide drugs. The results obtained indicate that the PCM model is a suitable solvation model for calculating p K b values in comparison to the other solvation models. For the investigated compounds a good agreement between the experimental and the calculated p K b values was also observed.

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14

Xu, Tao, Wenliang Wang, Shiwei Yin, and Yun Wang. "Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach." Physical Chemistry Chemical Physics 19, no. 22 (2017): 14453–61. http://dx.doi.org/10.1039/c7cp01534h.

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The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization.

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15

RAISSI, HEIDAR, FARZANEH FARZAD, SHAHIRA ESLAMDOOST, and FARIBA MOLLANIA. "CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL: AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES." Journal of Theoretical and Computational Chemistry 12, no. 04 (June 2013): 1350025. http://dx.doi.org/10.1142/s0219633613500259.

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In the present work a conformational analysis of 3-amino-propeneselenal (APS) was performed using several computational methods, including DFT (B3LYP), MP2 and G2MP2. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also to account for the zero point vibrational energy (ZPVE) correction. Two intramolecular hydrogen bonds (HBs) established between the polar groups were identified by the structural geometric parameters. The excited-state properties of intramolecular hydrogen bonding in hydrogen bonded systems have been investigated theoretically using the time dependent density functional theory (TDDFT) method. The influence of the solvent on the stability order of conformers and the strength of intramolecular hydrogen bonding was considered using the polarized continuum model (PCM), the self-consistent isodensity polarized continuum model (SCI-PCM) and the integral equation formalism-polarizable continuum model (IEF-PCM) methods. The "atoms in molecules" theory of Bader was used to analyze critical points and to study the nature of HB in these systems. Natural bond orbital (NBO) analysis was also performed for better understanding the nature of intramolecular interactions. The calculated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occur within the molecule. Further verification of the obtained transition state structures were implemented via intrinsic reaction coordinate (IRC) analysis. Calculations of the 1 H NMR chemical shift at GIAO/B3LYP/6–311++G** level of theory are also presented.

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16

Malaspina, Thaciana, Leonardo M. Abreu, Tertius L. Fonseca, and Eudes Fileti. "Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models." Phys. Chem. Chem. Phys. 16, no. 33 (2014): 17863–68. http://dx.doi.org/10.1039/c4cp02493a.

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Molecular dynamics (MD) and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, C_nH_n+2(OH)_n (1 ≤ n ≤ 7).

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17

Baldenebro-Lopez, Jesus, Norma Flores-Holguin, Jose Castorena-Gonzalez, Jorge Almaral-Sanchez, and Daniel Glossman-Mitnik. "Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells." International Journal of Photoenergy 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/613064.

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We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuum model (PCM), using the nonequilibrium version of the IEF-PCM model.

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Mennucci, B., J. Tomasi, R. Cammi, J. R. Cheeseman, M. J. Frisch, F. J. Devlin, S. Gabriel, and P. J. Stephens. "Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules." Journal of Physical Chemistry A 106, no. 25 (June 2002): 6102–13. http://dx.doi.org/10.1021/jp020124t.

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Lee, Seojin, Woojin Lee, and Hyeong-Yeon Jeon. "Tourists' Psychological Connection to Pop Culture Tourism: A Perspective of Psychological Continuum Model." Tourism Review International 21, no. 1 (March 31, 2017): 31–47. http://dx.doi.org/10.3727/154427217x14858894687513.

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Bonfim, Victor S., and Sergio Pilling. "The influence of chemical environment on the infrared spectra of embedded molecules in astrophysical ices." Proceedings of the International Astronomical Union 13, S332 (March 2017): 346–52. http://dx.doi.org/10.1017/s1743921317008110.

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AbstractIn this work, one intends to computationally simulate and investigate, via thermochemical calculations, how the chemical environment influences some molecular properties, such as IR spectra and absorption cross section, of individual species embedded in the solid phase employing the Polarized Continuum Model (PCM) approach. The trial molecules used here to check these effects are CO, CO2 and H2O. The solid phase (bulk ice) is simulated using different dielectric constant values representing different types of astrophysical ice at PCM approach. The effect of temperature is also investigated since it is known it affects the dielectric constant of the solvent medium.

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Baker, Bradley J., James Du, Mikihiro Sato, and Daniel C. Funk. "Rethinking segmentation within the psychological continuum model using Bayesian analysis." Sport Management Review 23, no. 4 (August 2020): 764–75. http://dx.doi.org/10.1016/j.smr.2019.09.003.

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22

Schüürmann, Gerrit, Maurizio Cossi, Vincenzo Barone, and Jacopo Tomasi. "Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF." Journal of Physical Chemistry A 102, no. 33 (August 1998): 6706–12. http://dx.doi.org/10.1021/jp981922f.

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23

Mewes, Jan-Michael, John M. Herbert, and Andreas Dreuw. "On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution." Physical Chemistry Chemical Physics 19, no. 2 (2017): 1644–54. http://dx.doi.org/10.1039/c6cp05986d.

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Equilibrium and non-equilibrium formulations of the state-specific PCM are evaluated in combination with correlated ground- and excited-state densities provided by ADC/ISR approach of up to third order of perturbation theory.

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24

Szarabajko, Alexandra, Bradley J. Cardinal, Dakota B. Dailey, Nzubechukwu Emmanuel Ughelu, and Jake D. Wambaugh. "Field Audit of Strength and Conditioning Coaches’ Instructional and Motivational Language Repertoire." Journal of Anthropology of Sport and Physical Education 5, no. 3 (July 16, 2021): 3–10. http://dx.doi.org/10.26773/jaspe.210701.

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Strength and conditioning (S&C) coaches must employ psychological skills to optimally motivate athletes and promote their well-being. Yet, S&C coaches feel uncomfortable in their ability to apply such skills, highlighting a need for the development of science-based, practical tools. The purpose of this study was to examine the verbal language used by S&C coaches in publicly available YouTube videos through the Psychological Capital Model (PCM) lens. Coaches’ statements (N = 178) were transcribed verbatim and coded into one of the eight dimensions of the PCM. Significant differences were found in S&C coaches’ use of the eight developmental dimensions of the PCM, x 2 (7, N = 173) = 139.52, p < .0001, C = .67. Three PCM developmental dimensions were overused (i.e., standard residuals ranging from +2.76 to +7.10; i.e., experiencing success/modeling others [n = 54, 31.2%], building efficacy/confidence [n = 48, 27.8%], and implementing obstacle planning [n = 34, 19.7%]), while five were underused (i.e., standard residuals ranging from -2.23 to -4.18; i.e., building assets/avoiding risk [n = 11, 6.4%], persuasion and arousal [n = 10, 5.8%], affecting the influence process [n = 9, 5.2%]), goals and pathway design [n = 5, 2.9%]), and developing positive expectancy [n = 2, 1.2%]). To facilitate the use of a more diverse set of psychological strategies, this study offers a collection of 40 practice- and science-based motivational statements – five for each of the eight PCM dimensions – that S&C coaches may use and build upon to improve their own coaching language and practices.

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Kyseľ, Ondrej, György Juhász, and Pavel Mach. "Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex." Collection of Czechoslovak Chemical Communications 68, no. 12 (2003): 2355–76. http://dx.doi.org/10.1135/cccc20032355.

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SCF, MP2, DFT(B3LYP) and the polarizable continuum model (PCM) were used to study geometry, charge distribution and energetics of the π-EDA complex formation between tetracyanoethene (TCNE) and benzene both in gas phase and in various polar solvents (cyclohexane, dichloromethane and water). MP2/6-31G*, MP2/6-31+G*, MP2/6-31G*(0.25) calculations have shown that geometry of the complex is planparallel with interplane distance of 3.05 × 10-10 m on the MP2/6-31G* level and the complexation energy is equal to -6.8 to -8.95 kcal/mol, while dominant contributions to the complexation energy come from intermolecular correlation and energy. The PCM continuum model of polar solvents describes well both the Gibbs energy of solvation of individual solutes and the difference between the complex and its constituents and also agrees with the experimental finding that the polar solvent effect decreases the complexation constant of the π-EDA complex formation by a factor of 2-4 when chloroform is replaced by more polar dichloromethane, and by a factor of 9, when tetrachlormethane is replaced by dichloromethane. It seems that the solvation Gibbs energy of the π-EDA complex formation always prefers stability of solvated constituents to that of the solvated complex. The electrostatic polarization Gibbs energy of solvation is responsible for the tendency of complexation constants to decrease with increasing solvent polarity; however, non-electrostatic terms contribute as well. While the enthalpy of complexation between benzene and TCNE in gas phase is about -10.0 kcal/mol due to the negative complexation entropy ∆(∆S) = -22.56 cal/mol K, the ∆G of complexation is -3.8 kcal/mol. The solvation part of the complexation Gibbs energy in dichloromethane is +5.14 kcal/mol (PCM-SCF/6-31G* calculation) so that complexation constant K = 0.1 dm3/mol in this solvent was found.

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Funk, Daniel C., and Jeff James. "The Psychological Continuum Model: A Conceptual Framework for Understanding an Individual's Psychological Connection to Sport." Sport Management Review 4, no. 2 (November 2001): 119–50. http://dx.doi.org/10.1016/s1441-3523(01)70072-1.

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27

Cervantes-Navarro, Francisco, and Daniel Glossman-Mitnik. "The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents." Journal of Chemistry 2013 (2013): 1–4. http://dx.doi.org/10.1155/2013/153126.

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The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

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Lipparini, Filippo, and Vincenzo Barone. "Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation." Journal of Chemical Theory and Computation 7, no. 11 (September 29, 2011): 3711–24. http://dx.doi.org/10.1021/ct200376z.

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Kobychev, V. B. "Double Bond Migration Mechanism in Allyl Systems Involving the Hydroxide Ion. 2. Polarizable Continuum Model (PCM)." Journal of Structural Chemistry 45, no. 1 (January 2004): 20–27. http://dx.doi.org/10.1023/b:jory.0000041497.26313.a8.

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30

Liao, Shiyao, Xinliang Yu, Jianfang Chen, and Xianwei Huang. "Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations." Journal of Theoretical and Computational Chemistry 18, no. 07 (November 2019): 1950033. http://dx.doi.org/10.1142/s0219633619500330.

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Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-square (rms) errors of 0.0352 for the training set and 0.0446 for the test set, which are less than that of the previous models reported. The results suggest that it is feasible to build SVM models for the half-lives of PCBs with IEF-PCM and B3LYP/6-31G(d) for deriving structural descriptors.

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Ribezzo, Alessandro, Matteo Fasano, Luca Bergamasco, Luigi Mongibello, and Eliodoro Chiavazzo. "Multi-Scale Numerical Modelling for Predicting Thermo-Physical Properties of Phase-Change Nanocomposites for Cooling Energy Storage." Tecnica Italiana-Italian Journal of Engineering Science 65, no. 2-4 (July 30, 2021): 201–4. http://dx.doi.org/10.18280/ti-ijes.652-409.

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One major limitation of phase-change materials (PCM) for thermal energy storage comes from their poor thermal conductivity hindering heat transfer process and power density. Nanocomposites PCMs, where highly conductive nanofillers are dispersed into PCM matrices, have been exploited in the past decades as novel latent heat storage materials with enhanced thermal conductivity. A computational model based on continuum simulations capable to link microscopic characteristics of nanofillers and the bulk PCM with the macroscopic effective thermal conductivity of the resulting nanocomposite is the aim of this work. After preliminary mean-field simulations investigating the impact of the nanofiller aspect ratio on the thermal conductivity of the nanocomposite, finite element simulations at reduced aspect ratios have been performed with corrected thermal conductivity values of the filler, to take into account the thermal interface resistances between fillers and matrix. Finally, the thermal conductivity at the actual aspect ratios has been extrapolated by the results obtained at reduced aspect ratios thus saving computational time and meshing efforts. This method has been validated through comparison against previous literature evidence and new experimental characterizations of nanocomposite PCMs.

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Miles, Andrew. "Science, Humanism, Judgement, Ethics: Person-Centered Medicine as an Emergent Model of Modern Clinical Practice / Наука, Гуманизм, Преценка, Этика, Пациент. Гуманизм В Медицина - Новая Модель В Современн Ой Клинической Практике." Folia Medica 55, no. 1 (January 1, 2013): 5–24. http://dx.doi.org/10.2478/folmed-2013-0001.

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Abstract The Medical University of Plovdiv (MUP) has as its motto ‘Committed to humanity”. But what does humanity in modern medicine mean? Is it possible to practise a form of medicine that is without humanity? In the current article, it is argued that modern medicine is increasingly being practised in a de-personalised fashion, where the patient is understood not as a unique human individual, a person, but rather as a subject or an object and more in the manner of a complex biological machine. Medicine has, it is contended, become distracted from its duty to care, comfort and console as well as to ameliorate, attenuate and cure and that the rapid development of medicine’s scientific knowledge is, paradoxically, principally causative. Signal occurrences in the ‘patient as a person’ movement are reviewed, together with the emergence of the evidence-based medicine (EBM) and patientcentered care (PCC) movements. The characteristics of a model of medicine evolving in response to medicine’s current deficiencies - person-centered healthcare (PCH) - are noted and described. In seeking to apply science with humanism, via clinical judgement, within an ethical framework, it is contended that PCH will prove to be far more responsive to the needs of the individual patient and his/her personal circumstances than current models of practice, so that neither a reductive anatomico-pathological, disease-centric model of illness (EBM), nor an aggressive patient-directed, consumerist form of care (PCC) is allowed continued dominance within modern healthcare systems. In conclusion, it is argued that PCH will enable affordable advances in biomedicine and technology to be delivered to patients within a humanistic framework of clinical practice that recognises the patient as a person and which takes full account of his/her stories, values, preferences, goals, aspirations, fears, worries, hopes, cultural context and which responds to his/her psychological, emotional, spiritual and social necessities in addition to his/her physical needs. MUP, in assimilating such arguments and introducing person-centered medicine teaching into the University, is engaged in a notable and laudable initiative which will function as a salutary example to other medical schools within Europe and elsewhere.

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Shabani, Mohsen, Majid Monajjemi, and Hossein Aghai. "Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model." Journal of Chemical Research 2003, no. 5 (May 2003): 249–51. http://dx.doi.org/10.3184/030823403103173840.

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Solvent effects on rotational barriers of 2-amino-3-mercapto-propionamide, an amide derived from cysteine, have been investigated at HF and MP2 levels of theory using a polarisable continuum model (PCM) of solvent. The predicted barrier in the gas phase increases by increasing the polarity of solvents. It was shown that the observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than to the change of molecular geometry induced by the solvent.

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Chirkina, Elena. "QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF BENZOELACETHYLENE WITH DITIO- AND DISELENOMALONAMIDES." Scientific Papers Collection of the Angarsk State Technical University 2020, no. 1 (June 23, 2020): 127–35. http://dx.doi.org/10.36629/2686-7788-2020-1-127-135.

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A mechanism of the interaction of benzoylacetylene with dithio- and diselenomalonamides has been proposed on the basis of quantum-chemical calculations in the framework of the density functional theory using the B3LYP/6-311++G(d,p) basis set taking into account solvent effects (AcOH) within the polarizable continuum model, PCM, with inclusion of the HCl molecule in the calculated space. It is shown that the reaction involves two stages to afford heterocyclic compounds of the dithiine and diselenine type

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35

Zborowski, Krzysztof K., Halina Szatyłowicz, and Tadeusz M. Krygowski. "Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines." Structural Chemistry 31, no. 5 (July 6, 2020): 1717–28. http://dx.doi.org/10.1007/s11224-020-01582-0.

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Abstract Theoretical density functional theory (B3LYP/6-31G**) was used to study the intra- and intermolecular interactions of nitrobenzene, aniline, and meta and para nitroaniline in various solvation models. The studied molecules were solvated by one or two water molecules in the presence of continuum solvation (the PCM model) or without it. Finally, the studied molecules were surrounded by a cluster of water molecules. For comparison, calculations were also made for separated molecules. Geometries, energies, hydrogen bonding between solutes and solvent molecules, atomic charges, and aromaticity were examined. The analysis was based on the Atoms in Molecules methodology and the Harmonic Oscillator Model of Aromaticity (HOMA) index. As a result, an extensive description of the solvation of nitro and amino groups and the effect of solvation on mutual interactions between these groups in meta and para nitroanilines is provided. It was found that in general, the PCM description of the hydration effect on the electronic structure of the studied systems (substituents) is consistent with the approach taking into account all individual interactions (cluster model).

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36

Cunningham, Bryan W., Nianbin Hu, Candace M. Zorn, and Paul C. McAfee. "Comparative fixation methods of cervical disc arthroplasty versus conventional methods of anterior cervical arthrodesis: serration, teeth, keels, or screws?" Journal of Neurosurgery: Spine 12, no. 2 (February 2010): 214–20. http://dx.doi.org/10.3171/2009.9.spine08952.

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Object Using a synthetic vertebral model, the authors quantified the comparative fixation strengths and failure mechanisms of 6 cervical disc arthroplasty devices versus 2 conventional methods of cervical arthrodesis, highlighting biomechanical advantages of prosthetic endplate fixation properties. Methods Eight cervical implant configurations were evaluated in the current investigation: 1) PCM Low Profile; 2) PCM V-Teeth; 3) PCM Modular Flange; 4) PCM Fixed Flange; 5) Prestige LP; 6) Kineflex/C disc; 7) anterior cervical plate + interbody cage; and 8) tricortical iliac crest. All PCM treatments contained a serrated implant surface (0.4 mm). The PCM V-Teeth and Prestige contained 2 additional rows of teeth, which were 1 mm and 2 mm high, respectively. The PCM Modular and Fixed Flanged devices and anterior cervical plate were augmented with 4 vertebral screws. Eight pullout tests were performed for each of the 8 conditions by using a synthetic fixation model consisting of solid rigid polyurethane foam blocks. Biomechanical testing was conducted using an 858 Bionix test system configured with an unconstrained testing platform. Implants were positioned between testing blocks, using a compressive preload of −267 N. Tensile load-to-failure testing was performed at 2.5 mm/second, with quantification of peak load at failure (in Newtons), implant surface area (in square millimeters), and failure mechanisms. Results The mean loads at failure for the 8 implants were as follows: 257.4 ± 28.54 for the PCM Low Profile; 308.8 ± 15.31 for PCM V-Teeth; 496.36 ± 40.01 for PCM Modular Flange; 528.03± 127.8 for PCM Fixed Flange; 306.4 ± 31.3 for Prestige LP; 286.9 ± 18.4 for Kineflex/C disc; 635.53 ± 112.62 for anterior cervical plate + interbody cage; and 161.61 ± 16.58 for tricortical iliac crest. The anterior plate exhibited the highest load at failure compared with all other treatments (p < 0.05). The PCM Modular and Fixed Flange PCM constructs in which screw fixation was used exhibited higher pullout loads than all other treatments except the anterior plate (p < 0.05). The PCM VTeeth and Prestige and Kineflex/C implants exhibited higher pullout loads than the PCM Low Profile and tricortical iliac crest (p < 0.05). Tricortical iliac crest exhibited the lowest pullout strength, which was different from all other treatments (p < 0.05). The surface area of endplate contact, measuring 300 mm2 (PCM treatments), 275 mm2 (Prestige LP), 250 mm2 (Kineflex/C disc), 180 mm2 (plate + cage), and 235 mm2 (tricortical iliac crest), did not correlate with pullout strength (p > 0.05). The PCM, Prestige, and Kineflex constructs, which did not use screw fixation, all failed by direct pullout. Screw fixation devices, including anterior plates, led to test block fracture, and tricortical iliac crest failed by direct pullout. Conclusions These results demonstrate a continuum of fixation strength based on prosthetic endplate design. Disc arthroplasty constructs implanted using vertebral body screw fixation exhibited the highest pullout strength. Prosthetic endplates containing toothed ridges (≥ 1 mm) or keels placed second in fixation strength, whereas endplates containing serrated edges exhibited the lowest fixation strength. All treatments exhibited greater fixation strength than conventional tricortical iliac crest. The current study offers insights into the benefits of various prosthetic endplate designs, which may potentially improve acute fixation following cervical disc arthroplasty.

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Iozzi, Maria Francesca, Benedetta Mennucci, Jacopo Tomasi, and Roberto Cammi. "Excitation energy transfer (EET) between molecules in condensed matter: A novel application of the polarizable continuum model (PCM)." Journal of Chemical Physics 120, no. 15 (April 15, 2004): 7029–40. http://dx.doi.org/10.1063/1.1669389.

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Thompson, Jason D., Christopher J. Cramer, and Donald G. Truhlar. "New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures." Journal of Physical Chemistry A 108, no. 31 (August 2004): 6532–42. http://dx.doi.org/10.1021/jp0496295.

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39

Alexandris, Kostas, James Du, Daniel Funk, and Nicholas D. Theodorakis. "Leisure constraints and the psychological continuum model: a study among recreational mountain skiers." Leisure Studies 36, no. 5 (December 2, 2016): 670–83. http://dx.doi.org/10.1080/02614367.2016.1263871.

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40

Štellerová, Dagmar, and Vladimír Lukeš. "Thermodynamic prediction of proton and hydrogen atom abstraction in dehydroascorbic acid and its bicyclic form." Acta Chimica Slovaca 14, no. 1 (January 1, 2021): 32–37. http://dx.doi.org/10.2478/acs-2021-0005.

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Abstract Conformation analysis of dehydroascorbic acid and its bicyclic form was performed using the density functional theory. For the energetically preferred conformations, ionization potentials (IP) and bond dissociation enthalpies (BDE) were calculated using the B3LYP functional and 6-311++G** basis set. The effects of aqueous solution were estimated using the solvation model based on density (SMD) and the polarizable continuum model (IEF-PCM). The obtained results were compared with available experimental data for reference L-ascorbic acid (vitamin C). Our calculations indicate that the investigated bicyclic metabolic product of vitamin C can also exhibit limited radical scavenging ability due to the thermodynamically preferred dissociation of tertiary —CH bonds.

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41

Tomasi, Jacopo, Roberto Cammi, and Benedetta Mennucci. "Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)." International Journal of Quantum Chemistry 75, no. 4-5 (1999): 783–803. http://dx.doi.org/10.1002/(sici)1097-461x(1999)75:4/5<783::aid-qua44>3.0.co;2-g.

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Hady, Anna. "Building relationships at school by responding to the individual needs of students and teachers using the Process Communication Model®." Edukacyjna Analiza Transakcyjna 9 (2020): 39–53. http://dx.doi.org/10.16926/eat.2020.09.03.

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The purpose of this article is to present the basic concepts and practical application of the Process Communication Model® in the field of education. PCM® is a psychological personality model developed by the American clinical psychologist Dr. Taibi Kahler (Pauley, J., Bradley, D., Pauley J., 2002, p. xxiii). The model shows how to communicate effectively taking into account different personality types by using communication channels and gives the key to recognizing psychological needs and the resulting individual motivations specific to the base type of personality and phase, i.e. the currently dominant personality type (Kahler, 2008, pp. 45-81, 111–116). Also practical conclusions from the application of the model in the field of education in schools in the USA are presented (Donlan, 2003, pp. 48-49).

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윤여경. "A Study on the Korean equestrian participation process based on revised Psychological Continuum Model." IJASS(International Journal of Applied Sports Sciences) 31, no. 2 (December 2019): 115–37. http://dx.doi.org/10.24985/ijass.2019.31.2.115.

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Mahoney, Tara Q., Marion E. Hambrick, Per G. Svensson, and Matthew H. Zimmerman. "Examining emergent niche sports' YouTube exposure through the lens of the psychological continuum model." International Journal of Sport Management and Marketing 13, no. 3/4 (2013): 218. http://dx.doi.org/10.1504/ijsmm.2013.059717.

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WANG, BO-CHENG, and CHIN-KUEN TAI. "DFT-PCM STUDIES OF THE SOLVENT EFFECTS ON THE ABSORPTION PROPERTIES OF DCM." Journal of Theoretical and Computational Chemistry 05, no. 04 (December 2006): 957–65. http://dx.doi.org/10.1142/s0219633606002672.

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In this paper, we have performed the optimized structures of the red emitting material, 4-(dicyanomethylene)-2-methyl-6-[p-(dimethyl amino) styryl]-4H-pyran (DCM), with different polarity solvent environments by using the density functional theory (DFT) method, B3LYP/6-31G*. The time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) have been used to obtain the optical properties in the solvent environment. It has been observed that when the solvent polarity increases, the DCM molecule exhibits the red shift in the maximum absorption wavelength [Formula: see text] and enhances the oscillator strength (f). The solvent polarity also enhances the electron transfer ability from the electron-donating dimethylamine group (-N(CH3)2) to the electron-withdrawing =C(CN)2 group. The S 0 → S 1 transition of DCM is found to be π–π*. The maximum absorption wavelengths [Formula: see text] of different solvent environments are found to be consistent with the reported experimental results.

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46

Sathyanarayanamoorthi, V., S. Suganthi, V. Kannappan, and R. Kumar. "Solubility study of cefpodoxime acid antibiotic in terms of free energy of solution - Insights from polarizable continuum model (PCM) analysis." Journal of Molecular Liquids 224 (December 2016): 657–61. http://dx.doi.org/10.1016/j.molliq.2016.10.019.

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47

Song, Xiumei, Fuling Xue, Zongcai Feng, Yun Wang, Zhaoyang Wang, and Yanli Xi. "A Combined Experimental and Theoretical Study on the Reaction Mechanism and Molecular Structure of 4-(Diphenylamino)-3-iodo-2(5H)-furanone." Australian Journal of Chemistry 70, no. 7 (2017): 837. http://dx.doi.org/10.1071/ch16616.

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The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by slow evaporation technique. The molecular structure analysis was performed by single crystal X-ray analysis and theoretical calculations using a semi-empirical quantum chemical method and DFT/B3LYP methods with a LANL2DZ as basis set.

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48

Dominey, Peter F. "The discontinuity between rules and similarity." Behavioral and Brain Sciences 28, no. 1 (February 2005): 22–23. http://dx.doi.org/10.1017/s0140525x05310016.

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In arguing for a rules-similarity continuum, Pothos should demonstrate that a single process or mechanism (a neural network model, for example) can handle the entire continuum. Pothos deliberately avoids this exercise as beyond the scope of the current research. In this context, I will present simulation, neuropsychological, neurophysiological, and experimental psychological results, arguing against the continuity hypothesis.

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ZHAO, YUAN, and ZEXING CAO. "ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS." Journal of Theoretical and Computational Chemistry 12, no. 08 (December 2013): 1341013. http://dx.doi.org/10.1142/s0219633613410137.

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Electronic spectra of uracil, thymine, adenine, guanine, and cytosine in the gas phase and aqueous solution have been studied by extensive time-dependent density functional calculations. Calculations show that the Quantum mechanics/molecular mechanics (QM/MM) geometry optimization based on the molecular dynamics (MD) equilibrated configuration can locate an optimal solvated cluster for the base solvation, and the combined QM/MM and cluster-continuum computational protocol is capable of handling the solvent effect on the excited states of nucleic acid bases and providing realistic absorption spectra in water environment with relatively low computational costs. Generally, the vertical excitation energies in aqueous solution by PCM/TD-X3LYP calculations show excellent agreement with the experimental observations and the maximum deviation is less than 0.2 eV. The present results reveal that the hydrogen bond network around the excited-state base and its dipole moment change may remarkably modify the absorption spectra of nucleic acid bases in aqueous solution.

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Saputra, Andrian, Karna Wijaya, Ria Armunanto, Lisa Tania, and Iqmal Tahir. "Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches." Indonesian Journal of Chemistry 17, no. 3 (November 30, 2017): 516. http://dx.doi.org/10.22146/ijc.24311.

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Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N’-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer.

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