SUNDAY MORNING

VZR-35
Mark S. Gordon, Presiding

10:30. Quasi-atoms and their interactions in molecules.
K. Ruedenberg

11:10. Quasi-atomic bonding analysis of Si 2 H 2 and C 2 H 2
isomers. E. Guidez, M.S. Gordon, K. Ruedenberg

11:50. Atomic charges in nucleic acids. M.W. Schmidt

SUNDAY AFTERNOON (I)

VZR-37
Mark S. Gordon, Presiding

2:00. Variational subspace valence bond. G. Fletcher

2:40. Quantum-based two-layer interpolated adaptive
partitioning scheme for large systems. J. Mato, E. Guidez, H. Lin

3:20. True orbitals for any occasion. A. Krylov

SUNDAY AFTERNOON (II)

VZR-11
Michael W. Schmidt, Presiding

4:30. Building bridges between conceptual density functional
theory and valence bond theory. T. Stuyver, S. Shaik

5:10. Localized orbital scaling correction with screened
Coulomb interaction. J. Williams, A. Mahler, W. Yang

5:30. Describing chemical properties with frontier molecular
orbitalets. J. Yu, N.Q. Su, W. Yang

5:50. TDDFT approaches reproduce and assign feature
peaks in the XANES spectra of vanadium complexes.
J. Yi, Z. Lin

6:10. Two-particle properties from one-particle Green’s
functions: interpretation of electronic structure and
application to single-molecule magnets. P. Pokhilko,
D. Zgid

SUNDAY EVENING

VZR-40
Michael W. Schmidt, Presiding

7:00. Orbital density dependence of energy functionals for
moving beyond Kohn-Sham DFT. H. Jonsson

7:40. Molecular electron affinities using the generalized Kohn-
Sham random phase approximation method. V.K. Voora

8:00. Cheap and reliable optimization of excited state orbitals
with the square gradient minimization (SGM) approach.
D. Hait, M.P. Head-Gordon

8:20. Quantum chemical predictions for clean energy materials.
R. Chakraborty

8:40. Extracting higher performance from modern parallel
stream architectures using tensor-factorization approaches.
B.S. Fales, T.J. Martinez

MONDAY MORNING

VZR-30
Thom H. Dunning, Jr., Presiding

10:30. Generalized valence bond ideas. W.A. Goddard,
A. Cusumano, C.B. Musgrave

11:10. Rethinking chemical bonds: Perspectives from the spin-
coupled generalized valence bond theory. L. Xu, T.H. Dunning

11:50. Using orbital glyphs in research and in the classroom.
D.E. Woon, T.H. Dunning

MONDAY AFTERNOON (I)

VZR-40
Thom H. Dunning, Jr., Presiding

2:00. Spin-coupled generalized valence bond (SCGVB)
treatments of aromaticity and antiaromaticity. P.B. Karadakov,
D.L. Cooper

2:40. Interference energy analysis and the description of
chemical bonds. T.M. Cardoso, D.W. Oliveira de Sousa,
F. Fantuzzi, M. Nascimento

3:20. Chemical bonding in high explosives. B. Lindquist,
R. Jadrich

MONDAY AFTERNOON (II)

VZR-42
Emilie Guidez, Presiding

4:30. Active space methods for extended systems.
R. Pandharkar, D. King, M.R. Hermes, L. Gagliardi

5:10. Force field methods: Lewis like models, orbital
interactions, and resonance. C.R. Landis

5:50. Molecular consequences of electron anti-symmetry.
J. Herzfeld, X. Song, J. Li, P. Li

6:10. σ-electron delocalization in silicon and carbon
chains. M. Jovanović, J. Michl

TUESDAY MORNING

VZR-36
Emilie Guidez, Presiding

10:30. Approximate Brueckner orbitals.
M.P. Head-Gordon

11:10. Computational strategies for transition metals and
heavy element species. B. Welch, S. North, T. Melin,
N. Almeida, L. Aebersold, A.K. Wilson

TUESDAY AFTERNOON (I)

VZR-40
Spiridoula Matsika, Presiding

2:00. WITHDRAWN

2:40. NO 3 , this well-known unknown under ab initio
scrutiny: What can we learn from a problematic molecule?
A. Kalemos

3:20. Molecules in a hurry to escape antiaromaticity.
J. Wu, L.J. Karas, C. Wu, H. Ottosson

VZR-20
Spiridoula Matsika, Presiding

4:30. Uranium isotope fractionation in biological reduction
based on the relativistic quantum chemical calculations.
M. Abe, A. Sato, M. Hada

5:10. Heisenberg exchange interactions explained in terms of
natural orbitals. S. Kotaru, A. Krylov

5:30. Molecular orbital interpretation of macroscopic magnetic
properties computed within the equation of motion coupled
cluster framework. M. Alessio, A. Krylov

5:50. Excited states of crystalline point defects with density
matrix embedding theory. A. Mitra, H.Q. Pham, M.R. Hermes,
R. Pandharkar, L. Gagliardi

6:10. State-interaction localized active space methods for
calculating spin Hamiltonian parameters in multi-metallic
compounds. R. Pandharkar, M.R. Hermes, L. Gagliardi

WEDNESDAY MORNING

VZR-37
Benoit Braïda, Presiding

10:30. Valence bond alternative yielding compact and accurate
wave functions for challenging excited states: Application to
ethylene, ozone and sulfur dioxide. P.C. HIberty

11:10. Understanding and modelling catalytic reactions with
valence bond diagrams. B. Braida

11:50. Energy decomposition analysis methods for complex
systems. P. Su

WEDNESDAY AFTERNOON (I)

VZR-36
Benoit Braïda, Presiding

2:00. How orthogonal valence bond theory reveals local
processes in chemical reactions. A.F. Sax

2:40. Peculiar bonding arrangements: Valence bond theory and
ring current analyses. R.W. Havenith

3:20. Valence bond theory with density functional. W. Wu

WEDNESDAY AFTERNOON (II):

VZR-36
Hannes Jónsson, Presiding

4:30. Selected Active spaces: Dynamical and non-dynamical
correlations – application on model proteins. N. Ben Amor

5:10. Different phases of strongly correlated solids and their orbital
characteristics. D. Zgid, C. Yeh, R. Yu, Y. Zhou, A. Shee, S. Iskakov

5:50. Reductive elimination from palladium(II) via a [π2s + π2s +
σ2s + σ2s] pericyclic reaction. A. Cusumano, W.A. Goddard,
B.M. Stoltz

6:10. Effective work-around limits fundamental understanding.
A. Thomas

THURSDAY MORNING:

VZR-37
Sharon Hammes-Schiffer, Presiding

10:30. Chemistry of ground state Rydberg molecules.
I. Ariyarathna, N. Khan, B. Jackson, E.E. Claveau, Z. Jordan,
N. Almeida, E. Miliordos

11:10. Fragment localized molecular orbitals. T. Giovannini,
H. Koch

11:30. Absolutely localized molecular orbitals for non-Aufbau
electronic configurations: From molecular interaction to electron
transfer. Y. Mao, T. Markland

THURSDAY AFTERNOON (I):

VZR-29
Laura Gagliardi, Presiding

2:00. Using multiconfigurational methods to interpret photon and
electron driven processes in molecular systems. S. Matsika

2:40. Electron transfer theory based on diabatic representation.
Z. Chen

3:20. Molecular orbitals in metastable anions. K.B. Bravaya

THURSDAY AFTERNOON (II):

VZR-12
Laura Gagliardi, Presiding

4:30. Coupled electron and nuclear dynamics in a CASSCF
formulation. M.A. Robb, G. Worth, T. Tran

5:10. Electronic and protonic orbitals in multicomponent quantum
chemistry. S. Hammes-Schiffer

5:50. Our vibronic coupling studies based on molecular orbitals:
Formalism, spectrum, and materials. T. Zeng