| Aaron Forde Induced Chirality in Semiconductor Nanostructures through Surface Chemistry |
| Aaron Forde Implementation of Modified-Redfield Theory into ab Initio Excited- State Dynamics |
| Aaron Forde Improving Near-Infrared Fluorescence Quantum Yield of meso-Aryldipyrrin Indium(III) Complexes via Annulation Bridging |
| Adam Flesche Role of vibronic resonances for electron transfer in molecular donor-acceptor complexes |
| Agnieszka Krzemińska Dispersion energy based on the multiconfigurational wavefunction for strongly correlated systems |
| Akbar Salam Discriminatory RET Mediated by One and Two Polarizable Molecules |
| Alberto Baiardi Computational Strategies for the Characterization of Strongly Correlated Chemical Systems |
| Alberto Perez Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study |
| Aleksandra Leszczyk CCSD tailored with orbital-optimized pair-CCD and matrix-product-state wave functions |
| Alexander Sokolov Recent Developments in Multireference Algebraic Diagrammatic Construction for Simulating Excited States and Spectra of Strongly-Correlated Molecules |
| Alexandra Raeber Rational design of metalloporphyrin oxygen reduction catalysts |
| Amirhadi Alesadi Photo-induced Charge Transfer of Fullerene and Non-fullerene Conjugated Polymer Blends via ab initio Excited-state Dynamics |
| An Ta Thermodynamic Behaviors of Pyrophyllite and Montmorillonite Clay Structures: A Perspective Derived from Plane-Wave DFT |
| Andre Laestadius ENERGY ERROR ESTIMATE FOR COUPLED-CLUSTER EXCITED STATES |
| Antonio C Cancio Developing Laplacian-based kinetic energy functionals for orbital-free density functional theory |
| Ari Chakraborty A tale of three particles: Generation of entangled-photon pair from biexcitonic-to-exciton cascade decay in semiconductor nanoparticles |
| Artur Nowak Development of modern electronic structure methods on top of geminal-based approaches |
| Austin M. Wallace Automated Generation and Theoretical Predictions for Potential Near-Infrared (NIR) Dye Sensitized Solar Cells: Generating Theoretical Dyes |
| Bhumika Singh Identification of Biomolecular Drug Targets of Chemical Constituents of Curcuma longa (Turmeric) |
| Bidhan C. Saha An independent-atom-model description of e±-HCN collisions including geometric screening corrections |
| Brenda Rubenstein Using Quantum Monte Carlo to Illuminate the Properties of 2D Materials: A CrI3 Case Study |
| Brent Westbrook Anharmonic Frequencies: Good, Fast, Cheap - Pick Three |
| Bryan Changala Franck-Condon spectra of vibrationally unbound molecules |
| Bryan Changala Perturbation theory for vibronic structure and dynamics: non-adiabatic and vibrationally unbound molecules |
| Bryan Goldsmith Interpretable machine learning to understand and predict catalysts and materials |
| Charles Zachary Palmer Spectral Signatures of Hydrogen Thioperoxide (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in the Dense ISM |
| Chenghao Zhang Quantum Scrambling in Molecules |
| Christian Bunker Scattering for Entangled State Switching in Molecular Dimers |
| Daniel Lambrecht Density functional theory, semiempirical, and genetic algorithm exploration of the reactivity of silyl ketenes |
| Daniel Tabor Data-Driven Methods for Accelerating Vibrational Spectroscopy Modeling at the Medium to Large Scale |
| David Graupner Examination of the Photo-Physical Properties of Single and Multiple Perovskite Layer Two-Dimensional Hybrid Lead Halide Perovskites |
| Diptarka Hait Excited state orbital optimization with square gradient minimization and application to core-level spectroscopy |
| Dmitri Kilin Time-dependent excited-state molecular dynamics |
| Edit Matyus Relativistic and non-adiabatic developments for molecular quantum theory |
| Efrain Valencia Genetic Algorithms for Inorganic Oxides |
| Eite Tiesinga Relativistic Quantum Chemistry with Heavy Magnetic Lanthanide Molecules |
| Eric R Bittner Stochastic theory of non-equilibrium spectral line shapes |
| Eric Switzer Resonance conditions for entangled state switching and simulated EPR spectra in a three coupled spin particle model |
| Eugene DePrince Coupled-cluster methods for strong light-matter interactions |
| Eugenio Coronado Molecular Spins for Quantum Technologies |
| Evangelos Miliordos Systematic catalyst design for selective methane to methanol transformation: A computational approach |
| Fabian Faulstich On the pure state $v$-representability of density matrix embedding theory---An augmented Lagrangian approach |
| Fabien Gatti Quantum dynamics with wave packet approaches: applications to the Infrared spectroscopy of protonated molecules |
| Francesco A. Evangelista New Variational Quantum Algorithms for Quantum Chemistry |
| Frank Hagelberg Spin transport properties of zCrX2 (X = S, Se) nanoribbons |
| George Schatz Donor-Acceptor Energy Transfer in Complex Environments Including Entangled Photons |
| Goran Giudetti Computational Study of Styryl-based Dyes for the Development of Novel Biomarkers of RNA |
| Haley Woods Influence of Metals, Ligand π-Conjugation and Electron Donating/Withdrawing Groups on Photophysical Properties of Organometallic Complexes |
| Heather Kulik Audacity of huge: machine learning for the discovery of transition metal catalysts and materials |
| J. Vincent Ortiz A New Generation of Diagonal and Non-diagonal Self-Energies for the Calculation of Electron Removal Energies |
| Jacek Klos Modeling collisions between gases and laser-cooled atoms for Cold-Atom-Vacuum-Standard devices |
| James Freericks Strategies for computing electronic structure of molecules on quantum computers |
| James H. Thorpe "``KS-HEAT'' part I : construction of a recipe targeting ``"semi-spectroscopic'' accuracy |
| Jason Gibson A Material Informatics Approach for Graph Neural Network Learning of the Relaxed Energy of Unrelaxed Structures |
| John Philbin Intermolecular Pair Potentials in Cavity Quantum Electrodynamics |
| Josie Kilburn "KS-HEAT" part II: case studies on molecules of special interest |
| Juan Alarcon Kinetics of thermal oxidations between allyl and propargyl radicals with molecular oxygen |
| Kade Head-Marsden A quantum algorithm for non-unitary time evolution of quantum systems |
| Kamrun Nahar Keya Photoluminescence of Undoped Cis- Polyacetylene Semiconductor Material |
| Katarzyna Pernal A simple and efficient adiabatic connection method with Cholesky decomposition for the correlation energy of strongly correlated systems |
| Kenneth M Merz, Jr. Open-source GPU-enabled ab initio QM/MM with QUICK/AMBER including long-range electrostatics |
| Kirk A. Peterson The heavy element FPD composite method: Applications to atomic and molecular actinide species |
| Lan Cheng The quantum and classical cost of reliable assessments of electronic structure |
| Landon Johnson Photoreactions With Quantum Treatment of Coupled Electronic, Photonic, and Nuclear Degrees of Freedom |
| Luis Rincon Electron localization as the information content of the conditional pair density |
| Madhubani Mukherjee New insights into electronic resonances of pyrrole derived from complex absorbing potential calculations |
| Megan R Bentley Pairing Equation-of-Motion Coupled Cluster and the Reflection Principle: Constructing Photodissociative Absorption Spectra from Quantum Chemical Calculations |
| Michael E. Flatté Coherent Magnonics for Quantum Information Science with NV Spins |
| Michael Leuenberger Electronic, optical, and magnetic properties of single-layer transition metal dichalcogenides in the presence of defects or impurities |
| Michal Hapka Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers |
| Michel Dupuis ‘Global Simulations’ in Photo-electro-catalysis: A Tribute to Enrico Clementi and Robert Cave |
| Mihaly A. Csirik Topological Index and Homotopy in Coupled-Cluster theory |
| Ming Li First-principles modeling and machine learning of the energy landscape of Fe-C in a magnetic field |
| Moneesha Ravi Double excited states with EOM-CCSD |
| Nicholas Rubin The quantum and classical cost of reliable assessments of electronic structure |
| Nikitas Gidopoulos Improving the exchange and correlation potential in density-functional approximations through constraints |
| Nitai Prasad Sahoo Getting Highly Accurate Molecular Structures |
| Omolola Eniodunmo Photo-physics of Cu (I) Dipyrrin Complexes: Effect of Substituting Groups and Side Linkages |
| Paul S Bagus Extracting Chemistry From X-Ray Photoemission Spectroscopy: Orbitals, Multiplets, and More |
| Pavel Pokhilko Two-particle properties from one-particle Green's functions: interpretation of electronic structure and application to single-molecule magnets |
| Peter Franke ANALYTICAL QUARTIC CENTRIFUGAL DISTORTION CONSTANTS BY FOURTH-ORDER RAYLEIGH SCHRÖDINGER VIBRATIONAL PERTURBATION THEORY |
| Péter G. Szalay Excitation energy by Coupled-Cluster methods for large molecules: a fragmentation based approach |
| Piotr Piecuch Externally Corrected Coupled-Cluster Methods Using Selected Configuration Interaction and FCIQMC |
| Pratiksha Balasaheb Gaikwad Single Excitations in 1-reference Geminal Coupled Cluster Method |
| Preston Vargas From Charge Correction to Direct Modeling of Charged Systems in Plane-Wave Density Functional Theory |
| Qianyi Cheng QM-Cluster Model Study of Enzymatic Reaction between Cytochrome P450 Enzyme GcoA and Various Substrates |
| R´obert Izs´ak Quantum Computing in Practice: A Multilayer Embedding Approach for Near Future Applications |
| R. Seaton Ullberg First Principles Investigation of Corrosion Mechanisms in Austenitic Steel Alloys |
| Raehyun Kim On the pure state v-representability of density matrix embedding theory-Practical simulations |
| Reza Esmaeeli Anion-π Interactions in RNA Tetraloops, A Molecular Mechanics and Quantum Mechanics Approach. |
| Richard Dawes The Low-Lying Electronic States of NO2: Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum |
| Robert Molt Accuracy of VPT2/CCSD(T) IR Spectral Estimation for Broadened Signals at STP Conditions |
| Rugwed Lokhande Investigating the effect of solvent polarity on the IR and NMR spectra of acetone |
| Rui Zhang Mechanical Loss and Raman Calculation of Germanium Dioxide |
| Ryan C. Fortenberry Quartic Force Fields for All of the Spectroscopic Ranges |
| Sameer Colbert Role of nuclear quantization for ab initio modeling of methyl iodide photodissociation |
| Samer Gozem The Average Solvent Electrostatic Configuration QM/MM Approach for Flavoproteins |
| Samragni Banerjee Development and efficient implementation of algebraic diagrammatic construction theory for charged excitations in molecules and materials |
| Samuel Trickey Hardness of Molecules and Band Gap of Solids from a Generalized Gradient Approximation Exchange Energy Functional |
| Sarah Ghazanfari First-Principles Study on optical and photoluminescence properties of Fe-doped montmorillonite clay |
| Shuanglong Liu Density functional theory calculations of single-molecule magnets Co3(SALPN)2(O2CCH3)2.R2 |
| Steven Westra Electronic Structure of Janus Pbse/Cdse QDs Functionalized By Ru(II) N719 Dye and its Tunability via Dye Attachment and Solvent Polarity |
| Susi Lehtola Automatic generation of auxiliary basis sets for density fitting |
| Svetlana Kilina Interaction of Amino Acids on Montmorillonite Clay Surfaces and its Effect on Electro-Magnetic and Biomedical Properties |
| Svetlana Kotochigova Quantum chaos in chemistry: computational tools for strongly interacting dynamical systems |
| Taylor Santaloci Automated Generation and Theoretical Predictions for Potential Near-Infrared (NIR) Dye Sensitized Solar Cells: Novel Theoretical Dye Properties |
| Thanh Lam Nguyen The Reaction of Methylidyne with Methane: Role of the Quartet Electronic State |
| Timo Thonhauser Reduced-Gradient Analysis of van der Waals Complexes |
| Timothy Berkelbach Ab initio periodic quantum chemistry |
| Valentin V. Karasiev Meta-GGA exchange-correlation free-energy density functional: achieving unprecedented accuracy for warm-dense-matter simulations |
| Wibe A. de Jong Realizing Exited States and Dynamics Simulations on Near-Term Quantum Computers |
| William A. Lester, Jr. Enrico Clementi: Major Contributor to the Advancement of Molecular Quantum Mechanics |
| Xiao Wang Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory |
| Ximeng Wang Identifying novel perovskite materials for water splitting applications by high through-put density functional theory calculations |
| Xin Xing Finite-size error and its correction in energy calculations for periodic systems |
| Xindong Wang Exact Solutions of a Quadratic Many-Body Spin ½ Fermionic Hamiltonian with Pairing and No-Double-Occupancy Constraint |
| Xiuyi Qin Anharmonic phonon dispersion in polyethylene |
| Yi-Fan Yang Non-charge-separated states of endohedral/endocircular alkali carbon allotropes |
| Yongbin Kim Exploring Effective Hamiltonians for Near-term Quantum Computer |
| Yuan Liu Interaction of Uranyl Ions and Zr-based Metal-Organic Framework by Density Functional Theory |
| Yulun Han Dissipative Dynamics of Excited States in Nanointerfaces |
| Yulun Han Light Activated Formation of Emissive Carbon Nanotubes: Role of Spin Multiplicity of Transition State |
| Zachary Freeman Applications of ‘Iterative’ Natural Orbitals |
| Zachary W Windom On the Improvement of Diagonalization Strategies in Quantum Chemistry: A Perturbation-Theory Approach for “Strongly Correlated” Matrices |
| Zahra Hooshmand Model Hamiltonian for three-centered spin-electric systems |