2025
- Golub, Yang, Vlcek, Veis - Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
The Journal of Physical Chemistry Letters (2025)
- Reeves, Harsha, Shee, Zhu, Blommel, Yang, Whaley, Zgid, Vlcek - Performance of wave function and Green's function methods for non-equilibrium many-body dynamics
Physical Review Research (2025)
- Blommel, Perfetto, Stefanucci, Vlcek - A Unified Simulation Framework for Correlated Driven-Dissipative Quantum Dynamics
Physical Review B (in press)
- Westman, Popescu, Stottlemyer, Letko, Hooshyar, Vlcek, Abu-Omar, Christopher - A shrinking core kinetic model for polyol release during acidolysis of polyurethane foam by dicarboxylic acids
Chemical Engineering Journal (2025)
- Canestraight, Huang, Lin, Vlcek - Renormalization of states and quasiparticles in many-body downfolding
The Journal of Chemical Physics (2025)
-
Reeves, Kurniawan, Zhu, Jampana, Brown, Yang, Ibrahim, Vlcek - A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-Time Dyson Expansion
Journal of Chemical Theory and Computation (2025)
- Richardson, Abu-Omar, Christopher, Vlcek - Assessing the Conformational Landscape of Dicarboxylic Acids Using Ab Initio Molecular Dynamics: The Role of Phase and Intermolecular Interactions
The Journal of Physical Chemistry B (2025)
- Apelian, Romanova, Vlcek - Surface Coupling of NV Centers over Nanoscale Lengths
Nano Letters (2025)
- Reeves, Cushing, Vlcek - The role of effective mass and long-range interactions in the band-gap renomalization of photo-excited semiconductors
Physical Review B (2025)
- Zhu, Yin, Reeves, Yang, Vlcek - Predicting nonequilibrium Green's function dynamics and photoemission spectra via nonlinear integral operator learning
Mach. Learn,: Sci. Technol. (2025)
- Laderer, Jiang, Vlcek, Morgan, Alexandrova - Topological perturbation to a standard dehydrogenation catalyst, Pt 3 Sn
Chemical Science (2025)
The Journal of Physical Chemistry Letters (2025)
- Tubman, Coveney, Hsu, Montoya-Castillo, Filip, Neaton, Li, Vlcek, Alvertis - Theory of ab initio downfolding with arbitrary range electron-phonon coupling
ArXiv (2025)
- Tubman, Coveney, Hsu, Montoya-Castillo, Filip, Neaton, Li, Vlcek, Alvertis - Phonon-mediated electron attraction in SrTiO3 via the generalized Fröhlich and deformation potential mechanisms
ArXiv (2025)
2024
- Colub, Yang, Vlcek, Veis - Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
ArXiv (2024)
Phys. Rev. Lett. 133, 226902 (2024)
-
Canestraight, Huang, Vlcek - Renormalization of States and Quasiparticles in Many-body Downfolding
Arxiv (2024)
J. Phys. Chem. Lett. (2024)
- Apelian, Canestraight, Liu, Vlcek - Delocalization of Quasiparticle Moiré States in Twisted Bilayer hBN
Nano Letters (2024)
- Watkins, Johrendt, Vlcek, Wilson, Seshadri - Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
Phys. Rev. Materials 8, 054204 (2024)
- Reeves, Harsha, Shee, Zhu, Yang, Whaley, Zgid, Vlcek - Performance of wave function and Green's functions based methods for non equilibrium many-body dynamics
arxiv (2024)
- Bassi, Zhu, Liang, Yin, Reeves, Vlcek, Yang - Learning nonlinear integral operators via Recurrent Neural Networks and its application in solving Integro-Differential Equations
Machine Learning with Application (2024)
- Canestraight, Lei, Ibrahim, Vlcek - Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random Compression
J. Chem. Theory Comput. (2024)
Electronic Structure (2024)
- Liu, Westman, Richardson, Lim, Stottlemyer, Gillis, Letko, Hooshyar, Vlcek, Christopher, Abu-Omar - Vapor-Phase Dicarboxylic Acids and Anhydrides Drive Depolymerization of Polyurethanes
ACS Macro Letters (2024)
- Liu, Westman, Richardson, Lim, Stottlemyer, Farmer, Gillis, Letko, Hooshyar, Vlcek, Christopher, Abu-Omar - Polyurethane Foam Chemical Recycling: Fast Acidolysis with Maleic Acid and Full Recovery of Polyol
ACS Sustainable Chemistry & Engineering (2024)
- Westman, Liu, Richardson, Davis, Lim, Stottlemyer, Letko, Hooshyar, Vlcek, Christopher, Abu-Omar - Influence of Carboxylic Acid Structure on the Kinetics of Polyurethane Foam acidolysis to Recycled Polyol
JACS Au (2024)
2023
- Ferris, Wang, Hen, Kalev, Bronn, Vlcek - Exploiting Maximally Mixed States for Spectral Estimation by Time Evolution
arxiv (2023)
- Lei, Canestraight, Vlcek - Exceptional spatial variation of charge injection energies on plasmonic surfaces
J Phys Chem Lett 14 (2023)
- Reeves, Zhu, Yang, Vlcek - On the unimportance of memory for the time non-local components of the Kadanoff-Baym equations
Phys Rev B, 108 (2023)
- Romanova, Weng, Apelian, Vlcek - Dynamical downfolding for localized states, npj Comput Mater 9, 126 (2023)
- Reeves, Yin, Zhu, Ibrahim, Yang, Vlcek - Dynamic Mode Decomposition for Extrapolating Non-equilibrium Green’s Functions Dynamics,
Phys. Rev. B, 107, (2023)
- Weng, Pang, Vlcek - Spatial Decay and Limits of Quantum Solute-Solvent Interactions,
J. Phys. Chem. Lett. 14, 2473 (2023)
- Weng, Mallarapu, Vlcek - Embedded vertex corrections in GW self-energy: theory, implementation, and outlook,
J. Chem. Phys. 158, 144105 (2023)
- Chen, Zhuang, Chen, Huang, Vlcek, Jiao - Disordered Hyperuniform Solid State Materials, Applied Physics Reviews 10, 021310 (2023)
- Liu, Westman, Richardson, Lim, Stottlemyer, Farmer, Gillis, Vlcek, Christopher, Abu-Omar - Opportunities in Closed Loop Molecular Recycling of End-of-Life Polyurethane, ACS Sustain. Chem. Eng. 11, 16 (2023)
- Vlcek, Ren, Reining - IOP Roadmap: Green’s function based many-body perturbation theory (for "IOP Roadmap: Software for electronic structure based simulations in chemistry and materials" )
2022
- Weng, Romanova, Apelian, Song, Vlcek - Reduced scaling of optimal regional orbital localization via sequential exhaustion of the single-particle space,
J. Chem. Theory Comput. (2022)
- Mejuto-Zaera, Vlcek - Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings,
Phys Rev. B, 106, 165129 (2022)
- Romanova, Vlcek - Stochastic many-body calculations of moiré states in twisted bilayer graphene at high pressures,
Npj Comput. Mater. 8, 11 (2022)
2021
- Weng, Vlcek - Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory,
J. Chem. Phys. 155, 054104 (2021) - Editor's Pick , Invited publication in special issue: 2021 JCP Emerging Investigators Special Collection
- Mejuto-Zaera, Weng, Romanova, Cotton, Whaley, Tubman, Vlcek - Communication: Are multi-quasiparticle interactions important in molecular ionization?,
J. Chem. Phys. 154, 121101 (2021)
2020
- Romanova, Vlcek - Decomposition and embedding in the stochastic GW self-energy,
J. Chem. Phys. 153, 134103 (2020) - Invited publication in special issue: Frontiers of Stochastic Electronic Structure Calculations
- Weng, Vlcek - Quasiparticles and Band Transport in Organized Nanostructures of Donor-Acceptor Copolymers,
J. Phys. Chem. Lett. 11, 7177 (2020)
- Brooks, Weng, Taylor, Vlcek - Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
J Phys: Condens Matter 32, 234001 (2020) - Invited publication in special issue: Emerging Leaders 2019
2019
- Vlcek - Stochastic vertex corrections: linear scaling methods for accurate quasiparticle energies
J Chem Theory Comput 15, 6254 (2019)
- Vlcek, Baer, Neuhauser - Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets
J Chem Phys 150, 184118 (2019)
- Vlcek, Rabani, Baer, Neuhauser - Nonmonotonic band gap evolution in bent phosphorene nanosheets
Phys. Rev. Materials 3, 064601 (2019)
2018
- Vlcek, Baer, Rabani, Neuhauser - Simple eigenvalue-self-consistent GW0
J Chem Phys 149 (17), 174107 (2018)
- Zho, Vlcek, Nauhauser, Schwartz - Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions
J Phys Chem Lett, 9 (17), 5173 (2018)
- Hernandez, Xia, Vlcek, Boutelle, Baer, Rabanni, Neuhauser - First-principles spectra of Au nanoparticles: from quantum to classical absorption
Mol Phys 116 (19-20), 2506 (2018)
- Abubekerov, Vlcek, Wei, Miehlich, Quan, Meyer, Neuhauser, Diaconescu - Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes
iScience (7) 28, 120 (2018)
- Vlcek, Li, Baer, Rabani, Neuhauser - Swift GW beyond 10,000 electrons using sparse stochastic compression
Phys Rev B 98 (7), 075107 (2018)
- Vlcek, Rabani, Neuhauser - Quasiparticle spectra from molecules to bulk
Phys Rev Materials 2 (3), 030801 (2018)
- Bacic, Vlcek, Neuhauser, Felker - Effects of symmetry breaking on the translation-rotation eigenstates of H2, HF, and H2O inside the fullerene C60
Faraday Discuss 1 (2018)
2017
- Vlcek, Neuhauser, Rabani, Baer - Stochastic GW calculations for molecules
J Chem Theory Comput 13 (10), 4997 (2017)
- Felker, Vlcek, Hietanen, FitzGerald, Neuhauser, Bacic - Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60
Phys Chem Chem Phys 19 (46), 31274 (2017)
- Posner, Steinle-Neumann, Vlcek, Rubie - Structural changes and anomalous self?diffusion of oxygen in liquid iron at high pressure
Geophys Res Lett 44 (8), 3526 (2017)
- Posner, Rubie, Frost, Vlcek, Steinle-Neumann - High P–T experiments and first principles calculations of the diffusion of Si and Cr in liquid iron
Geochim Cosmochim Acta 203, 323 (2017)
2016
- Vlcek, Eisenberg, Steinle-Neumann, Neuhauser, Rabani, Baer - Spontaneous charge carrier localization in extended one-dimensional systems
Phys Rev Lett 116 (18), 186401 (2016)
2015
- Vlcek, Eisenberg, Steinle-Neumann, Kronik, Baer - Deviations from piecewise linearity in the solid-state limit with approximate density functionals
J Chem Phys 142 (3), 034107 (2015)
- Vlcek, Steinle-Neumann, Leppert, Armiento, Kuemmel - Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
Phys Rev B 91 (3), 035107 (2015)
Selected older papers
- Vlcek, de Koker, Steinle-Neumann - Electrical and thermal conductivity of Al liquid at high pressures and temperatures from ab initio computations
Phys Rev B 85 (18), 184201 (2012) - de Koker, Steinle-Neumann, Vlcek - Electrical resistivity and thermal conductivity of liquid Fe alloys at high P and T, and heat flux in Earth’s core
Proc. Natl. Acad. Sci. U.S.A. 109 (11), 4070 (2012)
Other earlier papers from crystallography, mineralogy and (even) biology can be found here.