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Advances in Computational Intelligence: 15th International Work-Conference on Artificial Neural Networks, IWANN 2019, Gran Canaria, Spain, June 12-14, 2019, Proceedings, Part II / edited by Ignacio Rojas, Gonzalo Joya, Andreu Catala

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Published On :: Sun, 14 Jul 2019 08:50:33 EDT

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Computational methods in systems biology: 17th International Conference, CMSB 2019, Trieste, Italy, September 18-20, 2019, Proceedings / Luca Bortolussi, Guido Sanguinetti (eds.)

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Published On :: Sun, 13 Oct 2019 07:39:15 EDT

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Computational Intelligence Methods for Bioinformatics and Biostatistics: 13th International Meeting, CIBB 2016, Stirling, UK, September 1-3, 2016, Revised Selected Papers / edited by Andrea Bracciali, Giulio Caravagna, David Gilbert, Roberto Tagliaferri

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Published On :: Sun, 16 Feb 2020 07:32:02 EST

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Computational intelligence methods for bioinformatics and biostatistics: 15th International Meeting, CIBB 2018, Caparica, Portugal, September 6-8, 2018, Revised Selected Papers / Maria Raposo, Paulo Ribeiro, Susana Sério, Antonino Staiano, Angelo Cia

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Published On :: Sun, 1 Mar 2020 07:37:39 EST

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An introduction to undergraduate research in computational and mathematical biology: from birdsongs to viscosities / Hannah Callender Highlander, Alex Capaldi, Carrie Diaz Eaton, editors

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Published On :: Sun, 29 Mar 2020 07:25:05 EDT

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Computational methods to examine team communication: when and how to change the conversation / Sara McComb, Deanna Kennedy

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Published On :: Sun, 15 Mar 2020 07:21:23 EDT

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[ASAP] Crystal-C: A Computational Tool for Refinement of Open Search Results

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Proteome Research

DOI: 10.1021/acs.jproteome.0c00119

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Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

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Phys. Chem. Chem. Phys., 2020, 22,9600-9606
DOI: 10.1039/D0CP01042A, Paper

Hong Liu, Jian Liu, Bo Yang
Electroreduction of CO₂ to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
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Effects of non-halogenated solvent on the main properties of a solution-processed polymeric thin film for photovoltaic applications: a computational study

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Phys. Chem. Chem. Phys., 2020, 22,9693-9702
DOI: 10.1039/D0CP01303J, Paper

Karlisson Rodrigo de Almeida Sousa, Leandro Benatto, Luana Wouk, Lucimara Stolz Roman, Marlus Koehler
Our nano-scale simulations of polymeric films processed with different solvents reveal important details of morphological and electrical changes important for OPV applications.
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[ASAP] Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources<subtitle>Miniperspective</subtitle>

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Published On :: Fri, 01 May 2020 04:00:00 GMT

Journal of Medicinal Chemistry

DOI: 10.1021/acs.jmedchem.9b02126

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Benchmarking the inversion barriers in σ3λ3-phosphorus compounds: a computational study

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New J. Chem., 2020, Accepted Manuscript
DOI: 10.1039/D0NJ01237H, Paper

Arturo Espinosa Ferao, Antonio García Alcaraz
The study of inversion barriers for ninety-four P(III)-containing compounds has been carried out using DFT calculations. Most of these compounds display a typical vertex (“umbrella”) transition state (TS) structure, whereas...
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Howard University and Mathematica to Host Computational Social Science Summer Institute

By www.mathematica.org
Published On :: Wed, 29 Jan 2020 18:30:00 Z

Mathematica and Howard University have partnered to host the Summer Institute in Computational Social Science (SICSS), which will give social and data scientists opportunities to explore how they can use real-world data to address ethics and equity in artificial intelligence.

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Biological activity tuning of antibacterial urotropine via co-crystallization: synthesis, biological activity evaluation and computational insight

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00226G, Paper

Nida Tabassum, Panayiotis C. Varras, Fiza Arshad, Muhammad I. Choudhary, Sammer Yousuf
Urotropine (1) is a synthetic heterocyclic antibacterial agent.
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Computational and experimental approaches in materials science and engineering: proceedings of the International Conference of Experimental and Numerical Investigations and New Technologies, CNNTech 2019 / Nenad Mitrovic, Milos Milosevic, Goran Mladenovic

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Published On :: Sun, 12 Jan 2020 06:27:08 EST

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Emerging research in science and engineering based on advanced experimental and computational strategies Felipe de Almeida La Porta, Carlton A. Taft, editors

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Published On :: Sun, 16 Feb 2020 06:19:41 EST

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Theory and simulation in physics for materials applications: cutting-edge techniques in theoretical and computational materials science / Elena V. Levchenko, Yannick J. Dappe, Guido Ori, editors

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Published On :: Sun, 15 Mar 2020 06:23:26 EDT

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Computational granular mechanics and its engineering applications / Shunying Ji, Lu Liu

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Published On :: Sun, 26 Apr 2020 06:32:35 EDT

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Integrated computational materials engineering (ICME): advancing computational and experimental methods / Somnath Ghosh, Christopher Woodward, Craig Przybyla, editors

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Published On :: Sun, 26 Apr 2020 06:32:35 EDT

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Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate

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Org. Biomol. Chem., 2020, 18,3177-3189
DOI: 10.1039/D0OB00087F, Paper

Antonio Arcadi, Massimiliano Aschi, Marco Chiarini, Fabio Marinelli, Vincenzo Marsicano, Gustavo Portalone
The selective formation of quinazoline vs. benzoxazine and benzothiazine derivatives from β-(2-aminophenyl)-α,β-ynones and aryl isocyanates/benzoyl isothiocyanate was explored. DFT calculations provide a plausible rationale.
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The quasi-irreversible inactivation of cytochrome P450 enzymes by paroxetine: a computational approach

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Org. Biomol. Chem., 2020, 18,3334-3345
DOI: 10.1039/D0OB00529K, Paper

Emadeldin M. Kamel, Al Mokhtar Lamsabhi
The potency of paroxetine as a P450 inhibitor is mainly attributed to the availability of two active sites on its structure, its compatibility with P450's active site and the ease of its tight coordination to heme iron.
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Computational biology: a statistical mechanics perspective / Ralf Blossey

By library.mit.edu
Published On :: Sun, 3 Nov 2019 07:26:19 EST

Hayden Library - QH506.B57 2020

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[ASAP] Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery

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Published On :: Thu, 05 Mar 2020 05:00:00 GMT

Chemical Research in Toxicology

DOI: 10.1021/acs.chemrestox.0c00006

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[ASAP] Binding and Metabolism of Brominated Flame Retardant ß-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane in Human Microsomal P450 Enzymes: Insights from Computational Studies

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Published On :: Wed, 15 Apr 2020 04:00:00 GMT

Chemical Research in Toxicology

DOI: 10.1021/acs.chemrestox.0c00076

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Computational physics : simulation of classical and quantum systems / Philipp O.J. Scherer

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Scherer, P. O. J. (Philipp O. J.), author

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Convex optimization with computational errors Alexander J. Zaslavski

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Published On :: Sun, 8 Mar 2020 07:47:17 EDT

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Computational methods for processing and analysis of biological pathways / Anastasios Bezerianos, Andrei Dragomir, Panso Balomenos

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Published On :: Sun, 23 Apr 2017 06:25:20 EDT

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Computational drug discovery and design / edited by Mohini Gore, Umesh B. Jagtap

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Published On :: Sun, 22 Apr 2018 06:27:29 EDT

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Computational logistics: 10th International Conference, ICCL 2019, Barranquilla, Colombia, September 30-October 2, 2019, Proceedings / Carlos Paternina-Arboleda, Stefan Voß (eds.)

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Published On :: Sun, 13 Oct 2019 07:16:20 EDT

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Design optimization of fluid machinery: applying computational fluid dynamics and numerical optimization / Kwang-Yong Kim, Inha University, Incheon, Abdus Samad, Indian Institute of Technology Madras, Chennai, India, Ernesto Benini, University of Padova,

By library.mit.edu
Published On :: Sun, 27 Oct 2019 06:20:31 EDT

Barker Library - TA357.5.D37 K56 2019

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Computational techniques for multiphase flows / by Guan Heng Yeoh, Jiyuan Tu

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Published On :: Sun, 27 Oct 2019 06:20:31 EDT

Barker Library - TA357.5.M84 Y46 2019

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Computational fluid dynamics: a practical approach / Jiyuan Tu, Guan-Heng Yeoh, Chaoqun Liu

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Published On :: Sun, 27 Oct 2019 06:20:31 EDT

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Computational fluid dynamics: a practical approach / Jiyuan Tu, Guan-Heng Yeoh, Chaoqun Liu

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Published On :: Sun, 3 Nov 2019 06:18:29 EST

Hayden Library - TA357.5.D37 C66 2018

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Computational methods for fluid dynamics / Joel H. Ferziger, Milovan Perić, Robert L. Street

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Published On :: Sun, 12 Jan 2020 06:27:08 EST

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Applied computational fluid dynamics and turbulence modeling: practical tools, tips and techniques / Sal Rodriguez

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Published On :: Sun, 19 Jan 2020 06:23:00 EST

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[ASAP] Distinct Interaction of Lytic Polysaccharide Monooxygenase with Cellulose Revealed by Computational and Biochemical Studies

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Published On :: Wed, 06 May 2020 04:00:00 GMT

The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.0c00918

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Logic and algorithms in computational linguistics 2018 (LACompLing2018) / Roussanka Loukanova, editor

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Published On :: Sun, 12 Jan 2020 06:53:46 EST

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Computational processing of the Portuguese language: 14th International Conference, PROPOR 2020, Evora, Portugal, March 2-4, 2020, Proceedings / Paulo Quaresma, Renata Vieira, Sandra Aluísio, Helena Moniz, Fernando Batista, Teresa Gonçalves (ed

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Published On :: Sun, 5 Apr 2020 06:39:21 EDT

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Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

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Mater. Horiz., 2020, Advance Article
DOI: 10.1039/D0MH00197J, Communication

Prashun Gorai, Alex Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanović
We develop a chemical replacements in structure prototype (CRISP) approach for novel materials discovery with functional applications.
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Celestial calculations: a gentle introduction to computational astronomy / J. L. Lawrence

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Published On :: Sun, 23 Jun 2019 08:48:25 EDT

Hayden Library - QB64.L39 2019

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