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ORCIDComputation, Volume 4
Volume 4, Number 1, March 2016
- Malgorzata Peszynska
, Francis Patricia Medina, Wei-Li Hong, Marta Torres:
Reduced Numerical Model for Methane Hydrate Formation under Conditions of Variable Salinity. Time-Stepping Variants and Sensitivity. 1 - Laura Cattaneo, Alessandro Comunian, Giovanna de Filippis, Mauro Giudici, Chiara Vassena:
Modeling Groundwater Flow in Heterogeneous Porous Media with YAGMod. 2 - Piotr Matczak:
A Test of Various Partial Atomic Charge Models for Computations on Diheteroaryl Ketones and Thioketones. 3 - Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu:
Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case. 5 - Claus Vogl, Juraj Bergman:
Computation of the Likelihood of Joint Site Frequency Spectra Using Orthogonal Polynomials. 6 - Carrie L. German, Sundararajan V. Madihally:
Applications of Computational Modelling and Simulation of Porous Medium in Tissue Engineering. 7 - John White:
CFD Simulation and Experimental Analyses of a Copper Wire Woven Heat Exchanger Design to Improve Heat Transfer and Reduce the Size of Adsorption Beds. 8 - Costantino Masciopinto, Domenico Palmiotta:
A New Method to Infer Advancement of Saline Front in Coastal Groundwater Systems by 3D: The Case of Bari (Southern Italy) Fractured Aquifer. 9 - Claudio Amovilli, Franca Maria Floris, Andrea Grisafi:
Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals. 10 - Farrel Gray, Edo S. Boek:
Enhancing Computational Precision for Lattice Boltzmann Schemes in Porous Media Flows. 11 - Soyoun Son, Li Chen, Qinjun Kang, Dominique Derome, Jan Carmeliet:
Contact Angle Effects on Pore and Corner Arc Menisci in Polygonal Capillary Tubes Studied with the Pseudopotential Multiphase Lattice Boltzmann Model. 12 - Giancarlo Alfonsi, Stefania A. Ciliberti, Marco Mancini, Leonardo Primavera:
Direct Numerical Simulation of Turbulent Channel Flow on High-Performance GPU Computing System. 13 - Olha I. Tkachuk, Maria I. Terebinskaya, Victor V. Lobanov, Alexei V. Arbuznikov:
Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States. 14 - Zhiqiang Chen, Chiyu Xie, Yu Chen, Moran Wang:
Bonding Strength Effects in Hydro-Mechanical Coupling Transport in Granular Porous Media by Pore-Scale Modeling. 15
Volume 4, Number 2, June 2016
- M. W. Chandre Dharma-wardana:
Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter. 16 - Massimo Marino, Doriano Brogioli:
Analytical Results on the Behavior of a Liquid Junction across a Porous Diaphragm or a Charged Porous Membrane between Two Solutions According to the Nernst-Planck Equation. 17 - Wen-Li Xie, Zheng-Ji Chen, Zeng Yao Li, Wen-Quan Tao:
Grand Canonical Monte Carlo Simulation of Nitrogen Adsorption in a Silica Aerogel Model. 18 - Lucian A. Constantin, Eduardo Fabiano, Fabio Della Sala:
Kinetic and Exchange Energy Densities near the Nucleus. 19 - Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin:
On the Use of Benchmarks for Multiple Properties. 20 - Chao-Zhong Qin, S. Majid Hassanizadeh, Lucas M. Van Oosterhout:
Pore-Network Modeling of Water and Vapor Transport in the Micro Porous Layer and Gas Diffusion Layer of a Polymer Electrolyte Fuel Cell. 21 - Yalchin Efendiev, Eduardo Gildin, Yanfang Yang:
Online Adaptive Local-Global Model Reduction for Flows in Heterogeneous Porous Media. 22
Volume 4, Number 3, September 2016
- Takao Tsuneda, Satoshi Maeda, Yu Harabuchi, Raman K. Singh:
Orbital Energy-Based Reaction Analysis of SN2 Reactions. 23 - Markus Däne, Antonios Gonis:
On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems. 24 - Karl Karu, Anton Ruzanov, Heigo Ers, Vladislav Ivanistsev, Isabel Lage-Estebanez, José Manuel García de la Vega:
Predictions of Physicochemical Properties of Ionic Liquids with DFT. 25 - Fernanda Juarez, German Soldano, Elizabeth Santos, Hazar Guesmi, Frederik J. Tielens, Tzonka Mineva:
Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications. 26 - Sebastian Kuckuk, Harald Köstler:
Automatic Generation of Massively Parallel Codes from ExaSlang. 27 - Vitaly N. Glushkov, Mel Levy:
Highly Excited States from a Time Independent Density Functional Method. 28 - Vadim D. Levchenko, Anastasia Y. Perepelkina, Andrey Zakirov:
DiamondTorre Algorithm for High-Performance Wave Modeling. 29 - Viraht Sahni, Xiaoyin Pan, Tao Yang:
Electron Correlations in Local Effective Potential Theory. 30 - Zohreh Soleimani, John Kaiser Calautit, Ben Richard Hughes:
Computational Analysis of Natural Ventilation Flows in Geodesic Dome Building in Hot Climates. 31 - Tatiana Petrova, Fedor Shugaev:
Calculation of the Acoustic Spectrum of a Cylindrical Vortex in Viscous Heat-Conducting Gas Based on the Navier-Stokes Equations. 32 - Tobias Schmidt, Stephan Kümmel:
The Influence of One-Electron Self-Interaction on d-Electrons. 33 - Shree Ram Acharya, Volodymyr Turkowski, Talat S. Rahman:
Towards TDDFT for Strongly Correlated Materials. 34 - Alexander A. Danilov, Roman Pryamonosov, Alexandra S. Yurova:
Image Segmentation for Cardiovascular Biomedical Applications at Different Scales. 35 - Yingyi Liu, Ying Gou, Bin Teng, Shigeo Yoshida:
An Extremely Efficient Boundary Element Method for Wave Interaction with Long Cylindrical Structures Based on Free-Surface Green's Function. 36 - Paul M. Torrens:
Computational Streetscapes. 37
Volume 4, Number 4, December 2016
- Atanas Atanasov, Benjamin Uekermann, Carlos Pachajoa, Hans-Joachim Bungartz, Philipp Neumann:
Steady-State Anderson Accelerated Coupling of Lattice Boltzmann and Navier-Stokes Solvers. 38 - Simeone Marino, Denise E. Kirschner:
A Multi-Compartment Hybrid Computational Model Predicts Key Roles for Dendritic Cells in Tuberculosis Infection. 39 - Karlheinz Schwarz, Lu J. Sham, Ann E. Mattsson, Matthias Scheffler:
Obituary for Walter Kohn (1923-2016). 40 - Konstantinos Kalaitzis, Evripidis Sotiriadis, Ioannis Papaefstathiou, Apostolos Dollas:
Evaluation of External Memory Access Performance on a High-End FPGA Hybrid Computer. 41 - Sergei Pravdin:
A Mathematical Spline-Based Model of Cardiac Left Ventricle Anatomy and Morphology. 42 - Mausumi Chattopadhyaya, Md. Mehboob Alam:
A Theoretical Study of One- and Two-Photon Activity of D-Luciferin. 43 - Salem M. Osta-Omar, Christopher Micallef:
Mathematical Model of a Lithium-Bromide/Water Absorption Refrigeration System Equipped with an Adiabatic Absorber. 44 - Ágnes Nagy, Karlheinz Schwarz:
Special Issue "50th Anniversary of the Kohn-Sham Theory - Advances in Density Functional Theory". 45 - Kazuhiro Yamamoto, Tatsuya Sakai:
Effect of Pore Structure on Soot Deposition in Diesel Particulate Filter. 46
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