Program

Sagamore 2018 Final Programme

Sunday – 8 July
2:00 – 5:00 pm Registration
5:00 – 5:20 pm Walk to Sackville Landing on the waterfront, behind the Maritime Museum, at 1655 Lower Water Street, to board the Tall Ship Silva for a chartered cruise of historic Halifax Harbour.
5:30 – 7:30 pm WELCOME RECEPTION

While enjoying scenic Halifax from the deck of a majestic ship in the harbour, greet your colleagues while enjoying local wines and hors d’oeuvres.

 

Monday – 9 July
9:00 – 9:10 am Opening remarks by Conference Chair and Co-Chair Chérif F. Matta

Paul W. Ayers
Start: 9:10 am     End: 12:00 pm SESSION 1:

Ultrafast science and molecular imaging

Chair:

Pierre-Nicolas Roy
9:10 – 9:20 am Introductory remarks by Session Chair Pierre-Nicolas Roy
9:20 – 10:00 am Plenary:

Mapping atomic motions with ultrabright electrons: Fundamental space-time limits to imaging chemistry

R. J. Dwayne Miller
10:00 – 10:20 am Many-electron effects in calculated laser-induced electron diffraction spectra of laser-driven molecules T. Tung Nguyen-Dang
10:20 – 10:40 am COFFEE BREAK
10:40 – 11:20 am Plenary:

Circular polarization in attosecond phenomena and applications

 André D. Bandrauk
11:20 am – 12:00 pm Plenary:

Molecular movies from ultrafast time-resolved gas phase x-ray scattering

Peter M. Weber
12:00 – 1:40 pm LUNCH
1:40 – 2:00 pm Exploring the quantum / electron crystallography nexus Philip Nakashima
END OF SESSION 1
Start: 2:00 pm     End: 3:50 pm SESSION 2:

Non-conventional materials: Confined, frustrated, nanocrystaline, plasmonic, and magnetic materials

 Chair:

Philip Nakashima
2:00 – 2:10 pm Introductory remarks by Session Chair Philip Nakashima
2:10 – 2:30 pm Quantum effects and properties of nanoconfined molecular rotors? Pierre-Nicholas Roy
2:30 – 2:50 pm Nano cool, micro cooler! What do we want in our plasmonic materials, bandgap or no bandgap? Vaibhav Thakore
2:50 – 3:10 pm Joint refinements on YTiO3: State of the art and first steps to the wave functions refinement Nicolas Claiser
3:10 – 3:30 pm Donor-acceptor stabilization of, and bonding in, lowoxidation state main group element hydrides Alex Brown
3:30 – 3:50 pm Novel nanocrystalline material and their application Khashayar Ghandi
END OF SESSION 2
3:50 – 4:10 pm COFFEE BREAK
Start: 4:10 pm     End: 5:40 pm SESSION 3:

Matter under extreme conditions and induced phase transitions

 Chair:

Piero Macchi
4:10 – 4:20 pm Introductory remarks by Session Chair Piero Macchi
4:20 – 5:00 pm Plenary:

On the control parameters of pressure-induced bond activation/compression

Wolfgang Scherer
5:00 – 5:20 pm Atomic and molecular properties of diatomic molecules in external electric fields Shahin Sowlati-Hashjin
5:20 – 5:40 pm Bonding formation along the pressure-induced B3-B1 phase transition in InP Jose Manuel Recio
END OF SESSION 3
5:40 – 5:50 pm Short out of sequence talk: Pentacoordinated silicon compounds as a model system to study SN2 reactions Malte Fugel
6:00 – 9:00 pm POSTER SESSION & COCKTAIL        (Including Poster Prizes competition and vote)

 

Tuesday – 10 July
Start: 9:00 am

End: 10:40 pm

 SPECIAL AWARDS SESSION Chair:

Carlo Gatti

9:00 – 9:05 am Remarks by the Session Chair Carlo Gatti
9:05 – 9:10 am Introductory remarks by the Chair of the (Early Career) Miguel A. Blanco Prize Selection Committee Carlo Gatti
9:10 – 9:50 am The Miguel A. Blanco Prize Lecture:

The pair density as a source of chemical information

 Eduard Matito
9:50 – 9:55 am SHORT 5 MINUTES BREAK
9:55 – 10:00 am Introductory remarks by a member of the (Advanced Career) Richard F. W. Bader Prize Selection Committee T. Tung Nguyen- Dang
10:00 – 10:40 am The Richard F. W. Bader Prize Lecture:

Topologically partitioned electron correlation energy

Paul L. A. Popelier
END OF SPECIAL AWARD SESSION
10:40 am – 11:00 am COFFEE BREAK
Start: 11:00 am

End: 4:40 pm

 SESSION 4:

Advances in the theoretical and experimental studies of the electron density

 Chair:

Wolfgang Scherer

11:00 – 11:10 am Remarks by the Session Chair Wolfgang Scherer
11:10 – 11:30 am Electron counting in position space: From quantum fragments to Lewis structures to multicenter bond Ángel Martín Pendás
11: 30 – 11:50 am Density meets orbitals Lukas Bucinsky
11:50 am – 12:00 pm Short talk: X-ray charge density study of chemical bonding in ZnSb Hidetaka Kasai
12:00 – 1:40 pm LUNCH
SESSION 4 (Cont’d)
1:40 – 2:20 pm Plenary:

Electron density and real structure of materials

 Yuri Grin
2:20 – 2:40 pm Electron density from strong-correlation wave functions Markus Reiher
2:40 -3:00 pm How do density functional approximations affect our results? Julia Contreras- García
3:00 – 3:20 pm The topological structure of complex molecules: Challenges and near future directions Hugo J. Bohórquez
3:20 – 3:40 pm Comprehensive electron density analysis of 1 to 3D systems fully integrated in the ab initio CRYSTAL code Silvia Casassa
3:40 – 4:00 pm COFFEE BREAK
4:00 – 4:20 pm Next generation QTAIM Samantha Jenkins
4:20 – 4:40 pm The electron density at the complete basis set limit SeyedAbdolreza Sadjadi
END OF SESSION 4
Start: 4:40 pm

End: 5:50 pm

 SESSION 5:

Electron density in catalysis & enzymology

Chair:

Julia Contreras- García

4:40 – 4:50 pm Remarks by the Session Chair Julia Contreras- García
4:50 – 5:10 pm Enzymatic reaction modelling as a stretch-test of machine learning based on small-molecule electron density topological training data Preston J. MacDougall
5:10 – 5:30 The catalytic role of hydrogen bond interactions Aurora Costales
5:30 – 5:50 pm Sila-Ibuprofen and interaction densities in crystal vs. enzyme environments Simon Grabowsky
END OF SESSION 5
6:00 – 9:00 pm Open meeting of the IUCr Commission on Quantum Crystallography (CQCr) IUCr-CQCr Members  @ Sagamore 2018:

E. Espinosa, J. Kozisek, C. F. Matta,         E. Nishibori, W. Scherer

IUCr-CQCr Consultants  @ Sagamore 2018:

P. Macchi, C. Gatti, J. Contreras-Garcia, Y. Sakurai

 

Wednesday – 11 July
Start: 9:00 am     End: 2:20 pm SESSION 6:

Synergy of experiment and theory in crystallography

 Chair:

Dylan Jayatilaka

9:00 – 9:10 am Introductory remarks by Session Chair Dylan Jayatilaka
9:10 – 9:50 am Plenary:

In good experiments we can trust!

Dietmar Stalke
9:50 – 10:10 am Libraries of extremely localized molecular orbitals and their coupling to Hirshfeld atom refinement Alessandro Genoni
10:10 – 10:30 am Comparison of experimental and theoretical results of electronic structure of 3-(2′-tetrahydropyranyloxy)-4- methylthiazole-2(3H)-thione Jozef Kožíšek
10:30 am – 11:00 am COFFEE BREAK
11:00 – 11:20 am Quantum crystallography (QCr): Early views & recent ideas Lou Massa
11:20 – 11:40 am Experimental and theoretical structure factors of simple metal oxides Eiji Nishibori
11:40 am – 12:00 pm A method to estimate statistical errors of properties derived from charge density modeling Benoît Guillot
12:00 – 1:40 pm LUNCH
SESSION 6 (Cont’d):
1:40 – 2:00 pm Methods development for charge density studies of actinide compounds: from data reduction to model building Christopher G. Gianopoulos
2:00 – 2:20 pm Removing residual bond density in organic molecules: A technical note Alexander Y. Nazarenko
END OF SESSION 6
Start: 2:20 pm

End: 5:30 pm

 SESSION 7:

Modern approaches to chemical bonding & aromaticity

Chair:

Ángel Martín Pendás

2:20 – 2:30 pm Introductory remarks by Session Chair Ángel Martín Pendás
2:30 – 2:50 pm Evaluation of spatial domains Miroslav Kohout
2:50 – 3:10 pm Characterizing the halogen and chalcogen bonds in crystals: PAEM vs ESP Ekaterina Bartashevich
3:10 – 3:30 pm Charge density analysis of triphosphazenes: Aromaticity and the NCl unit Fernando Cortés- Guzmán
3:30 – 4:00 pm COFFEE BREAK
4:00 – 4:20 pm How real-space bonding indicators can help in description of the nature of donor acceptor bonds Lilianna Chęcińska
4:20 – 4:40 pm Stacking of planar polyenic rings: From dispersion interactions to multicentric two-electron covalent bonding Krešimir Molčanov
4:40 – 5:00 pm What does electron density analysis tell us about bonding in transition metal-doped boron and carbon clusters? N. Sukumar

(via video conferencing)
END OF SESSION 7
5:00 – 5:45 pm Sagamore 2018 Group Photo
5:45 – 6:00 pm TRANSIT TIME
 

6:00 – 9:00 pm

 Sagamore 2018 Banquet & Awards Celebrations

 

Thursday – 12 July
 

Start: 9:00 am      End: 10:10 am

 SESSION 8:

Advanced characterization, detection, and inelastic scattering

 Chair:

Vaibhav Thakore

9:00 – 9:10 am Introductory remarks by Session Chair Vaibhav Thakore
9:10 – 9:30 am Spin-resolved momentum densities: What we can learn from magnetic Compton scattering Jon Duffy 103
9:30 – 9:50 am Advanced spectroscopic characterization of lithium-ion battery materials using x-ray Compton scattering Hasnain Hafiz 105
9:50 – 10:10 am Nonlinear optical microscopy for discriminating tissues based on ultrastructure Danielle Tokarz 106
END OF SESSION 8
 

Start: 10:10 am   End: 12:00 pm

 SESSION 9:

Advanced material design and structure-to-property relationships

 Chair:

Miroslav Kohout

10:10 – 10:20 am Introductory remarks by Session Chair Miroslav Kohout
10:20 – 10:40 am Phonon-mediated high-temperature superconductivity? Roman Krems 108
10:40 – 11:00 am COFFEE BREAK
11:00 – 11:20 am Design of macrocyclic chelating agents with actinium for development of targeted radiotherapy Amanda Morgenstern 109
11:20 am – 11:40 am Structure-property relationships in an ambipolar organic semiconductor cum NLO material: New insights from energy frameworks and charge density analysis Parthapratim Munshi 110
11:40 – 12:00 am Revisiting the structure of “Pbca” (±)-[Co(en)3]I3.H2O – Comparing the results obtained by x-ray and neutron diffraction with those predicted with PLATON and the flack test when using x-ray data alone Ivan Bernal 112
END OF SESSION 9
12:00 – 1:40 pm LUNCH
 

Start: 1:40 pm       End: 2:50 pm

 SESSION 10:

Electron delocalization descriptors in material and catalyst design

 Chair:

Enrique Espinosa

1:40 – 1:50 am Introductory remarks by Session Chair Enrique Espinosa
1:50 – 2:30 pm Long Talk:

The many faces of localization-delocalization matrices

 Ronald L. Cook 113
2:30 – 2:50 pm Use of differential electron density to elucidate the origins of stereoselectivity in synthetic organic reactions Paul Ha-Yeon Cheong 115
END OF SESSION 10
2:50 – 3:10 pm Out of sequence talk: Half-metallicity of graphite-like and amorphous carbon nanoparticles and their potential applications in spin catalysis: Quantum chemistry predictions Gilles Peslherbe 117
3:10 – 4:45 pm FREE TIME
5:00 – 9:00 pm Bus charter excursion to scenic Peggy’s Cove, to enjoy a walk on the majestic rocks and a light dinner at the on-site restaurant

 

Friday – 13 July
9:00 – 10:20 am Round Table 1:

Quantum Crystallography: Past, Present, and Future

 Carlo Gatti,

Enrique Espinosa,

Dylan Jayatilaka,

Piero Macchi,

Masaki Takata
10:20 – 10:40 am COFFEE BREAK
10:40 – 12:00 am Round Table 2:

Experiment & Theory: Can the Synergy be Furthered?

 Carlo Gatti,

Enrique Espinosa,

Dylan Jayatilaka,

Piero Macchi,

Masaki Takata
12:00 – 12:05 am Closing remarks from the Chair and Co-chair of Sagamore 2018 Chérif F. Matta

Paul W. Ayers
12:05 pm ADJOURNMENT – FAREWELL

 

POSTER SESSION*

Monday – 9 July (6:00 pm – 9:00 pm)

Posters are listed in alphabetical order by the family name of the presenting author:
Poster number Title Presenting Author
1 On the thermodynamic stability and the natural selection of canonical nucleosides in the prebiotic evolution of life Lázaro A. Monteserín Castanedo
2 A “direct” mechanism for the action of the genoprotectors extracted from the Cuban plant Phyllanthus Orbicularis K Lázaro A. Monteserín Castanedo
3 Interpretation of the Kernel Energy Method (KEM) using the theory of Interacting Quantum Atoms (IQAs) Youji Cheng
4 IP data correction for accurate charge density study Yuka Deguchi
5 Theoretical study of electron density and energy transfer in photophysical processes Jesús Hernández- Trujillo
6 Determination of spin and orbital moments in Nd2Ir2O7 using magnetic Compton scattering Daniel O’Neill
7 Total X-ray wavefunction refinement Rumpa Pal
8 Experimentally refined density functional theory on strongly correlated materials Ding Peng
9 The chemistry of transition metal structure Malavikha Rajivmoorthy
10 Electron density redistribution during a photoinduced geometrical change of copper (I) complexes David Ramírez- Palma
11 Theoretical study of reactions mediated by ternary Cu(II) complexes Lillian Gisela Ramírez-Palma
12 Pinpointing origins of selectivity with dimensionally reduced electron density H. Camille Richardson
13 X-ray charge density study of molybdenum Tomoaki Sasaki
14 Computational investigation of polyhexamethylene biguanide (PHMB) mechanism of action on the bacterial membrane Shahin Sowlati- Hashjin
15 Gradient bundle analysis — Full volumetric charge density behavior in a single plot Tim Wilson
16 Polymorphism in 2,6-dihydroxy and 2,6-dimethoxy benzoic acids  Rumpa Pal

 

* Two Poster Prize winners will be announced at the Conference Banquet. Winner will be selected by a voting process from the posters submitted at the poster session.