Presentations
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Mr Adedapo S. Adeyinka, University of Pretoria, South Africa
Title of presentation:
Theoretical Prediction of the Stepwise Protonation Constants of 1,4,7,12-Tetraazadodecane
Dr Joaquín Barroso-Flores, National Autonomous University of Mexico, Mexico
Title of presentation:
Excitation Energy Transference in the FMO Complex: Looking for the Best Model for Photosynthesis
Dr Paul Blowers, University of Arizona, United States
Title of presentation:
Application of Quantum Chemistry to Evaluate Radiative Forcing for an Emerging Atmospheric Pollutant
Dr Sorana D. Bolboacă, Iuliu Haţieganu University of Medicine and Pharmacy, Romania
Title of presentation:
Maximum Likelihood Estimation in Determination of Power of the Error in Bivariate Linear Models involving Generalized Gauss-Laplace Distributed Variables
Mr Sarote Boonseng, University of Sussex, United Kingdom
Title of presentation:
The Reactivity of Unsymmetrical Pincer Ligands and the Nature of the Bonding in Unsymmetrical Pincer Palladacycles
Dr Yee Siew Choong, Universiti Sains Malaysia, Malaysia
Title of presentation:
Ensemble-Based Virtual Screening: Hit Compounds against Mycobacterium tuberculosis Isocitrate Lyase
Ms Maria G. Concilio, University of Manchester, United Kingdom
Title of presentation:
DFT Studies of the MTSL Nitroxide Side Chain in the Aurora Kinase Activation Loop
Prof Michelle Coote, Australian National University, Australia
Title of presentation:
External and Intramolecular Influences on Spiropyran – Merocyanine Interconversion
Dr Girish K. Gupta, M. M. University, India
Title of presentation:
GIAO Calculations of Chemical Shifts in 1,4-Diaryl-2-mercaptoimidazoles Derivatives
Dr Lorentz Jäntschi, Technical University of Cluj-Napoca, Romania
Title of presentation:
Full Factorial Analysis on One-Cage Pentagonal Faced Nanostructures
Dr Paul Jerabek, Philipps-Universität Marburg, Germany
Title of presentation:
Coinage Metals Binding as Main Group Elements: Structure and Bonding of the Carbene Complexes [TM(cAAC)2] and [TM(cAAC)2]+ (TM = Cu, Ag, Au)
Prof Hannes Jónsson, University of Iceland, Iceland
Title of presentation:
Self-Interaction Corrected Density Functional Calculations of Molecules and Solids
Dr Prashant Kharkar, SVKM'S NMIMS, India
Title of presentation:
Constitutional Isomers in Drug Discovery: A Case Study Featuring G-Protein Coupled Receptor Ligands
Dr Farooq Kiani, National University of Sciences and Technology, Pakistan
Title of presentation:
Catalytic Strategy of Adenosine Triphosphate Hydrolysis in Myosin Motor
Prof Jacob Kongsted, University of Southern Denmark, Denmark
Title of presentation:
Polarizable Embedding - From Solvents to Heterogeneous Environments
Dr Aleksey E. Kuznetsov, Universidade Federal de São Carlos, Brasil
Title of presentation:
Comparative DFT Study of the M-L Binding Energies (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn; L = Porphine, P, and P4-Substituted Porphine, P(P)4)
Dr Rae Lawrence, Cressset, United Kingdom
Title of presentation:
Is it Worth Making? Assessing the Information Content of New Structures
Ms Ekaterina Maksimova, Saint Petersburg State University, Russian Federation
Title of presentation:
Application of Variational - Perturbation Method for Calculating the Electric Dipole Moment of Molecule HD
Dr Jane S. Murray and Prof Peter Politzer, CleveTheoComp LLC., United States
Title of presentation:
Intuitive and Counterintuitive Noncovalent Interactions of Aromatic π Regions and π-Hole Regions with the Hydrogen and the Nitrogen of HCN
Mr Prabhat Ranjan, Manipal university Jaipur, India
Title of presentation:
Electronic, Optical and Magnetic Properties of Si-Doped Au Nanoalloy Clusters
Ms Mar Ríos Gutiérrez, University of Valencia, Spain
Title of presentation:
An ELF Quantum Topological Analysis of the Mechanism of the Ketene-Imine Staudinger Reaction
Dr Sayed Z Sayed Hassen, University of Mauritius, Mauritius
Title of presentation:
Maximum Power Point Tracking of Photovoltaic Systems using Extremum Seeking Control
Prof Nagaiyan Sekar, Institute of Chemical Technology, India
Title of presentation:
Computational Investigation of Spectroscopic Properties of Fluorescent 3-Vinyl Indoles by DFT and TD-DFT
Dr Sergey Shityakov, University of Würzburg, Germany
Title of presentation:
Gene Expression Profiles and Protein-Protein Interaction Network Analysis in AIDS patients with HIV-Associated Encephalitis and Dementia
Dr Paul Siders, University of Minnesota Duluth, USA
Title of presentation:
Conformational Free Energy in a Chromatographic Stationary Phase by Nonequilibrium Pulling within Gibbs-Ensemble Monte Carlo Simulation
Dr Wai K. Yam, International Medical University, Malaysia
Title of presentation:
In silico Protein Structure Prediction and Molecular Docking Study of Sarco/Endoplasmic Reticulum Calcium-ATPase in Toxoplasma gondii