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Relevant bibliographies by topics / Polarizable Continuum Model (PCM)

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Academic literature on the topic 'Polarizable Continuum Model (PCM)'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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Journal articles on the topic "Polarizable Continuum Model (PCM)"

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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 (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

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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 (2011): 3711–24. http://dx.doi.org/10.1021/ct200376z.

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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 (2003): 231–36. http://dx.doi.org/10.1007/s00214-003-0514-7.

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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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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<sub>n</sub>H<sub>n+2</sub>(OH)<sub>n</sub> (1 ≤ n ≤ 7).

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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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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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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 (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-

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Mennucci, B., J. Tomasi, R. Cammi, et al. "Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules." Journal of Physical Chemistry A 106, no. 25 (2002): 6102–13. http://dx.doi.org/10.1021/jp020124t.

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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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Dissertations / Theses on the topic "Polarizable Continuum Model (PCM)"

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Lange, Adrian W. "Multi-layer Methods for Quantum Chemistry in the Condensed Phase: Combining Density Functional Theory, Molecular Mechanics, and Continuum Solvation Models." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1329752615.

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Parameswaran, Sreeja. "Solar Energy Conversion in Plants and Bacteria Studied Using FTIR Difference Spectroscopy and Quantum Chemical Computational Methodologies." Digital Archive @ GSU, 2009. http://digitalarchive.gsu.edu/phy_astr_diss/32.

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This dissertation presents a study of the molecular mechanism underlying the highly efficient solar energy conversion processes that occur in the Photosystem I (PS I) reaction centers in plants and bacteria. The primary electron donor P700 is at the heart of solar energy conversion process in PS I and the aim is to obtain a better understanding of the electronic and structural organization of P700 in the ground and excited states. Static Fourier Transform Infra-Red (FTIR) difference spectroscopy (DS) in combination with site directed mutagenesis and Density Functional Theory (DFT) based vibrat

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Sharma, Ity. "Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/393.

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"The accurate, fast and low cost computational tools are indispensable for studying the structure and dynamics of biological macromolecules in aqueous solution. The goal of this thesis is development and validation of continuum Fuzzy-Border (FB) solvation model to work with the Polarizable Simulations Second-order Interaction Model (POSSIM) force field for proteins developed by Professor G A Kaminski. The implicit FB model has advantages over the popularly used Poisson Boltzmann (PB) solvation model. The FB continuum model attenuates the noise and convergence issues commonly present in numeri

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Robins, Scott James. "The relationship between team identity and sports media consumption." Diss., University of Pretoria, 2012. http://hdl.handle.net/2263/22825.

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With the emergence of new media platforms one wonders about the impact new media is having on sports fans’ media consumption patterns. Are traditional media platforms still having the same impact on the sports fan relationship, or has there been a shift across to new platforms? Looking through the lens of the Psychological Continuum Model (PCM) framework, we analyse the impact of team identification and sports fans’ media consumption patterns.Trying to gain an understanding across various sports and to reach as many fans as possible, the snowballing technique was deployed. Using quantitative d

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SILVA, Felipe Augusto da. "Multipatch: um m?todo para tessela??o da superf?cie excludente do solvente." Universidade Federal Rural do Rio de Janeiro, 2016. https://tede.ufrrj.br/jspui/handle/jspui/1872.

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Submitted by Jorge Silva (jorgelmsilva@ufrrj.br) on 2017-07-12T18:05:35Z No. of bitstreams: 1 2016 - Felipe Augusto da Silva.pdf: 12688361 bytes, checksum: 9f1ec0867eb071ebf8dbb7f89606cf25 (MD5)<br>Made available in DSpace on 2017-07-12T18:05:35Z (GMT). No. of bitstreams: 1 2016 - Felipe Augusto da Silva.pdf: 12688361 bytes, checksum: 9f1ec0867eb071ebf8dbb7f89606cf25 (MD5) Previous issue date: 2016-09-29<br>To understand the behavior of molecules in liquid fase is fundamental for comprihend many chemical and physical process, became reference to severa! areas of scientific and tecnologic

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Du, Wenjie (James). "EXAMINING THE INCREMENTAL EFFECTS OF PARTICIPANT SPORTING EVENTS IN PROMOTING ACTIVE LIVING: CREATING ACTIONABLE KNOWLEDGE TO TACKLE A PUBLIC HEALTH CRISIS." Diss., Temple University Libraries, 2017. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/428449.

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Tourism and Sport<br>Ph.D.<br>Using a theoretical synergy between the Psychological Continuum Model (PCM) and Behavioral Ecological Model (BEM), the current dissertation research provides empirical evidence to support that organized participant sporting events can play a significant role in building a healthier community. First, using a proprietary U.S. community-based panel data from 2008 to 2014, study 1 examines the incremental effects of participant sporting events (PSE) in promoting active living at the population level. Panel regression with an instrumental variable approach and Multigro

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Bilonda, Kabuyi Mireille. "Computational study of antimalarial pyrazole alkaloids from newbouldia laevis in vacuo and in solution." Diss., 2014. http://hdl.handle.net/11602/165.

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Books on the topic "Polarizable Continuum Model (PCM)"

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Cammi, Roberto. Molecular Response Functions for the Polarizable Continuum Model. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-00987-2.

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Book chapters on the topic "Polarizable Continuum Model (PCM)"

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Cammi, Roberto. "The PCM Model." In Molecular Response Functions for the Polarizable Continuum Model. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-00987-2_1.

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Cammi, Roberto. "Excitation Energies and Transition Moments from the PCM Linear Response Functions." In Molecular Response Functions for the Polarizable Continuum Model. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-00987-2_4.

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Cammi, Roberto, and Jacopo Tomasi. "Quantum Cluster Theory for the Polarizable Continuum Model (PCM)." In Handbook of Computational Chemistry. Springer Netherlands, 2015. http://dx.doi.org/10.1007/978-94-007-6169-8_28-2.

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Cammi, Roberto, and Jacopo Tomasi. "Quantum Cluster Theory for the Polarizable Continuum Model (PCM)." In Handbook of Computational Chemistry. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-27282-5_28.

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Cammi, Roberto, and Jacopo Tomasi. "Quantum Cluster Theory for the Polarizable Continuum Model (PCM)." In Handbook of Computational Chemistry. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-0711-5_28.

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Cammi, Roberto. "Quantum Chemistry at the High Pressures: The eXtreme Pressure Polarizable Continuum Model (XP-PCM)." In Frontiers of Quantum Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5651-2_12.

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Cammi, R. "On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures." In Practical Aspects of Computational Chemistry II. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-0923-2_1.

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Cammi, Roberto. "General Response Theory for the Polarizable Continuum Model." In Molecular Response Functions for the Polarizable Continuum Model. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-00987-2_3.

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Cammi, Roberto. "Analytical Derivatives Theory for Molecular Solutes." In Molecular Response Functions for the Polarizable Continuum Model. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-00987-2_2.

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Cammi, Roberto, and Benedetta Mennucci. "Structure and Properties of Molecular Solutes in Electronic Excited States: a Polarizable Continuum Model approach based on the Time-Dependent Density Functional Theory." In Challenges and Advances In Computational Chemistry and Physics. Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-8184-2_7.

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Conference papers on the topic "Polarizable Continuum Model (PCM)"

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Maia, Thalita Vaneska Moreira, Denilma Maurício Cardoso da Silva, Andréa Claudia Oliveira Silva, and Régis Casimiro Leal. "Theoretical study of the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–)." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020155.

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This work studies the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–), furthermore it investigates the thermodynamic preference of formation of I3– in three different solvents. Through DFT calculations and using the continuous polarizable model (PCM) it was possible to determine the reaction mechanism, as well as to show that the formation of the triiodide ion, from iodine and iodide, is favored in solvents of less polarity.

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Karampinos, Dimitrios C., John G. Georgiadis, and Todd J. Martinez. "Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model." In ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72670.

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The formulation of an ab initio method for the quantification of the energetics of ionic hydration is reviewed from the viewpoint of thermodynamics and statistical mechanics. The numerical approach, termed as the Polarizable Continuum Model, solves the exact quantum mechanical problem for the solute coupled with the electrostatic problem of the solvent, the latter being described as an effective continuous medium. The results show that the method can reproduce the experimental values of solvation energy for 3 cations and 3 anions by using only one adjustable parameter (scaled ionic radius) and

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Gupta, Mayuri, Hallvard F. Svendsen, and Eirik Falck Da Silva. "Temperature sensitivity of piperazine and its derivatives using polarizable continuum solvation model." In 2010 2nd International Conference on Chemical, Biological and Environmental Engineering (ICBEE). IEEE, 2010. http://dx.doi.org/10.1109/icbee.2010.5653461.

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Aharon, Tal, Marco Caricato, Patrick Vaccaro, and Paul Lemler. "INVESTIGATION OF SOLVATION EFFECTS ON OPTICAL ROTATORY DISPERSION USING THE POLARIZABLE CONTINUUM MODEL." In 72nd International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.wi09.

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Fukuda, Ryoichi, and Masahiro Ehara. "Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4938820.

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Ho, C. J., S. Y. Chiu, and J. F. Lin. "Two Dimensional Simulation of Heat Transfer and Fluid Flow in a Rectangular Natural Circulation Loop Containing PCM Suspensions." In ASME 2004 Heat Transfer/Fluids Engineering Summer Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/ht-fed2004-56244.

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A two-dimensional numerical simulation, via a finite difference method, of fluid flow and heat transfer in a rectangular natural circulation loop is presented to explore efficacy of using solid-liquid phase change material (PCM) suspensions as a heat transfer medium. A continuum mixture flow model is used for the buoyancy-driven circulation flow of the PCM suspensions together with an approximate enthalpy model to describe the solid-liquid phase change (melting/freezing) process of the PCM particles in the loop. Parametric simulations have been conducted for the pertinent physical parameters o

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Xing, K. Q., Y. X. Tao, and Y. L. Hao. "Slurry Viscosity Study and Its Influence on Heat Transfer Enhancement Effect of PCM Slurry Flow in Micro/Mini Channels." In ASME 2006 International Mechanical Engineering Congress and Exposition. ASMEDC, 2006. http://dx.doi.org/10.1115/imece2006-14902.

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A recent numerical study [1] involving micro-size Phase- Change-Materials (PCM) particles in micro-channels revealed significant heat transfer enhancement, provided that an optimal balance among the Reynolds number, particle size, tube length and heat flux is achieved. The numerical simulation is based on a model developed in [1] for non-thermal equilibrium, twophase (solid-fluid) flow using the continuum theory, in which each phase is treated separately in thermal, mass and momentum transports, yet they are related through interaction terms. A particle viscosity μP is introduced in this model

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Hao, Y. L., and Y. X. Tao. "Parametric Study of Phase Change Suspension Flow in Microchannels." In ASME 2003 International Mechanical Engineering Congress and Exposition. ASMEDC, 2003. http://dx.doi.org/10.1115/imece2003-42039.

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A continuum model is applied to the numerical simulation of the laminar hydrodynamic and heat-transfer characteristics of suspension with phase change material (PCM) particles in a microchannel. The analytical/numerical formulation based on CFD modeling technique, and the computer code is developed. Local wall-to-suspension heat transfer coefficients are calculated by the simultaneous solution of the conservation of mass, momentum and thermal energy equations. By providing detailed information on the local behavior of the wall-to-suspension heat transfer coefficients, preliminary calculations

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Hao, Y. L., and Y. X. Tao. "Numerical Calculation of Heat Transfer Coefficient of Liquid Flow With NPCM in Microchannels." In ASME 2003 International Electronic Packaging Technical Conference and Exhibition. ASMEDC, 2003. http://dx.doi.org/10.1115/ipack2003-35224.

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A continuum model is applied to the numerical simulation of the laminar hydrodynamic and heat-transfer characteristics of suspension with nano phase change material (NPCM) particles in a microchannel. The analytical/numerical formulation based on CFD modeling technique, and the computer code is developed. Local wall-to-suspension heat transfer coefficients are calculated by the simultaneous solution of the conservation of mass, momentum and thermal energy equations. By providing detailed information on the local behavior of the wall-to-suspension heat transfer coefficients, preliminary calcula

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Reports on the topic "Polarizable Continuum Model (PCM)"

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McQuaid, Michael J. Henry's Law Constants for 2-Azidoethanamine Hypergols: Estimates From a Density Functional Theory/Polarizable Continuum Model. Defense Technical Information Center, 2009. http://dx.doi.org/10.21236/ada500662.

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