4.5k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Virginia TechUS345 papers
- University of CincinnatiUS291 papers
- University of Hawaii SystemUS284 papers
- Technical University of MunichDE272 papers
- University of Hawaiʻi at MānoaUS271 papers
- Karlsruhe Institute of TechnologyDE270 papers
- Chinese Academy of SciencesCN265 papers
- High Energy Accelerator Research OrganizationJP265 papers
- Max Planck Institute for PhysicsDE265 papers
- Charles UniversityCZ262 papers
- Korea Institute of Science & Technology InformationKR259 papers
- Indian Institute of Technology MadrasIN257 papers
48 papers · 1 filter
The Photochemical Birth of the Hydrated Electron in Liquid Water
Gonzalo Díaz Mirón, Cesare Malosso, Solana Di Pino +4
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events i…
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
Quadri O. Adewuyi, Suchona Akter, Md Omar Faruque +4
Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA…
Tracing long-lived atomic coherences generated via molecular conical intersections
Patrick Rupprecht, Francesco Montorsi, Lei Xu +7
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical inter…
Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes
Sarah Pak, Muhammed A. Dada, Niranjan Govind +1
Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately ca…
Polaritonic Chemistry using the Density Matrix Renormalization Group Method
Mikuláš Matoušek, Nam Vu, Niranjan Govind +2
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods…
Molecular dynamics simulation with finite electric fields using Perturbed Neural Network Potentials
Kit Joll, Philipp Schienbein, Kevin M. Rosso +1
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (ga…
Physics-Guided Continual Learning for Predicting Emerging Aqueous Organic Redox Flow Battery Material Performance
Yucheng Fu, Amanda Howard, Chao Zeng +3
Aqueous organic redox flow batteries (AORFBs) have gained popularity in renewable energy storage due to their low cost, environmental friendliness and scalability. The rapid discov…
Probabilistic and Maximum Entropy Modeling of Chemical Reaction Systems: Characteristics and Comparisons to Mass Action Kinetic Models
William R. Cannon, Samuel Britton, Mikahl Banwarth-Kuhn +1
We demonstrate and characterize a first-principles approach to modeling the mass action dynamics of metabolism. Starting from a basic definition of entropy expressed as a multinomi…
Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A. Kunitsa, Edoardo Aprà +1
We report computations of the vertical ionization potentials within the approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most…
Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
Avijit Shee, Chia-Nan Yeh, Bo Peng +2
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Vibrational Levels of a Generalized Morse Potential
Saad Qadeer, Garrett D. Santis, Panos Stinis +1
A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP's erroneous b…
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer
Fernando D. Vila, John J. Rehr, Himadri Pathak +5
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from c…
On the basis set selection for molecular core-level calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
The approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, core-level binding…
Femtosecond-Nanometer Visualization of Exciton Dynamics in MoSe
Paul M. Sass, Patrick Z. El-Khoury
Femtosecond (fs)-resolved photoemission electron micrographs of single and few-layer MoSe track exciton dynamics in this model 2D quantum material system with joint nanometer (…
Coupled cluster Green's function-Past, Present, and Future
Bo Peng, Nicholas P. Bauman, Sahil Gulania +1
Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body pe…
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
We present a scalable implementation of the approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementati…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
Size Dependence of Lattice Parameter and Electronic Structure in CeO 2 Nanoparticles
Damien Prieur, Walter Bonani, Karin Popa +11
Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In t…
GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems
Bo Peng, Ajay Panyala, Karol Kowalski +1
Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many…
Solvent reaction coordinate for an S2 reaction
Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2
We study the prototypical SN2 reaction Cl + CHCl CHCl + Cl in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…
Real-time coupled-cluster approach for the cumulant Green's function
F. D. Vila, J. J. Rehr, J. J. Kas +2
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant f…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
How collective phenomena impact CO2 reactivity and speciation in different media
Daniela Polino, Emanuele Grifoni, Roger Rousseau +2
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied e…