Thusday, 4th Sept (All times listed below are in British Summer Time GMT+1)
13:15 - 13:30 GMT+1
Welcome remarks by Dr Tanja van Mourik, Chair of the ·¬ºÅ¿âapp Theoretical Chemistry Group
13:30 - 14:30
Invited Plenary Talk: Excited States at Work: Understanding and Steering Molecular Motion
Professor Leticia González (University of Vienna, Austria)
14:35 - 14:55
Electronic-Vibrational Fingerprints of Photoexcited States in CoFe Prussian Blue Analogue
Edoardo Buttarazzi (Scuola Superiore Meriodionale, Italy)
15:00 - 15:20
Molecular Simulations for Sustainable Applications: Influence of Molecular Structure and Non-Ideal Interactions on Complex Fluids
Maria Incoronata Sciancalepore (University of Edinburgh, UK)
15:25 - 15:45
Spin-free Generalised Normal Ordered Coupled Cluster theory
Nicholas Lee (University of Oxford)
15:50 - 16:05 Break
16:05 - 16:15
Virtual Winter School on Computational Chemistry - Introduction
Cate Anstöter
16:15 - 16:35
Dream of Impossible Calculation
Valerii Chuiko (McMaster University, Canada)
16:40 - 17:00
Computer-aided Discovery and Design of Novel Autotaxin-LPA Signaling Axis Inhibitors to Overcome Cancer Therapeutic Resistance.
Prateek Rai (Middle Tennessee State University, USA)
17:00 onwards Poster Session
Friday, 5th Sept (All times listed below are in British Summer Time GMT+1)
09:30 - 09:50 GMT+1
ReaxFF Reactive MD Study of Lubricant Degradation on DLC in Hard Disk Drives
Himanshu Shekhar (Nagoya University, Japan)
09:55 - 10:15
Towards Conservation of the Quantum Boltzmann Distribution in Mapping Methods: A Normal Mode Approach
Lauren Cook (University College London, UK)
10:20 - 10:40
On the single-Hessian thawed Gaussian wavepacket dynamics for electronic spectroscopy
Davide Barbiero (École polytechnique fédérale de Lausanne EPFL, Switzerland)
10:45 - 11:05
Quantum-Informed Machine Learning for Predicting Fluorescence Quantum Yield
Anderson Exlonk Gil Peláez (Nicolaus Copernicus University in Toruń, Poland)
11:10 - 11:25 Break
11:25 - 11:45
Molecular Dynamics Simulations of Pseudomonas aeruginosa Biofilm Molecules and Structures
Isaac Noble (University of Leeds, UK)
11:45-12:45 Poster Session #2
12:45 - 13:45
Invited Plenary Talk:
g-xTB: DFT accuracy at tight-binding speed
Prof Stefan Grimme (University of Bonn)
13:15 - 13:30 GMT+1
Welcome remarks by Dr Tanja van Mourik, Chair of the ·¬ºÅ¿âapp Theoretical Chemistry Group
13:30 - 14:30
Invited Plenary Talk: Excited States at Work: Understanding and Steering Molecular Motion
Professor Leticia González (University of Vienna, Austria)
14:35 - 14:55
Electronic-Vibrational Fingerprints of Photoexcited States in CoFe Prussian Blue Analogue
Edoardo Buttarazzi (Scuola Superiore Meriodionale, Italy)
15:00 - 15:20
Molecular Simulations for Sustainable Applications: Influence of Molecular Structure and Non-Ideal Interactions on Complex Fluids
Maria Incoronata Sciancalepore (University of Edinburgh, UK)
15:25 - 15:45
Spin-free Generalised Normal Ordered Coupled Cluster theory
Nicholas Lee (University of Oxford)
15:50 - 16:05 Break
16:05 - 16:15
Virtual Winter School on Computational Chemistry - Introduction
Cate Anstöter
16:15 - 16:35
Dream of Impossible Calculation
Valerii Chuiko (McMaster University, Canada)
16:40 - 17:00
Computer-aided Discovery and Design of Novel Autotaxin-LPA Signaling Axis Inhibitors to Overcome Cancer Therapeutic Resistance.
Prateek Rai (Middle Tennessee State University, USA)
17:00 onwards Poster Session
Friday, 5th Sept (All times listed below are in British Summer Time GMT+1)
09:30 - 09:50 GMT+1
ReaxFF Reactive MD Study of Lubricant Degradation on DLC in Hard Disk Drives
Himanshu Shekhar (Nagoya University, Japan)
09:55 - 10:15
Towards Conservation of the Quantum Boltzmann Distribution in Mapping Methods: A Normal Mode Approach
Lauren Cook (University College London, UK)
10:20 - 10:40
On the single-Hessian thawed Gaussian wavepacket dynamics for electronic spectroscopy
Davide Barbiero (École polytechnique fédérale de Lausanne EPFL, Switzerland)
10:45 - 11:05
Quantum-Informed Machine Learning for Predicting Fluorescence Quantum Yield
Anderson Exlonk Gil Peláez (Nicolaus Copernicus University in Toruń, Poland)
11:10 - 11:25 Break
11:25 - 11:45
Molecular Dynamics Simulations of Pseudomonas aeruginosa Biofilm Molecules and Structures
Isaac Noble (University of Leeds, UK)
11:45-12:45 Poster Session #2
12:45 - 13:45
Invited Plenary Talk:
g-xTB: DFT accuracy at tight-binding speed
Prof Stefan Grimme (University of Bonn)
