Submissions from 2021
Computational Analysis Beyond the Monomer Frontier Orbitals for Photovoltaic Donor-Polymer Candidates, Mitchell E. Lahm, Megan M. Niblock, John M. Migliore, Kendra M. Mckenzie, Hans P. Lüthi, and Rollin A. King
Scharber et al. proposed an efficiency model for organic photovoltaic cells based on the orbital energies of the monomers of the donor- and acceptor- polymers [Advanced Materials 18 (2006) 789–794]. We report theoretical extensions of thi...
Quantum Chemistry Common Driver and Databases (qcdb) and Quantum Chemistry Engine (qce ngine): Automation and Interoperability among Computational Chemistry Programs, Daniel G.A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, and Rollin A. King
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved w...
3D-Printable and Open-Source Modular Smartphone Visible Spectrophotometer, Brandon Winters, Nick Banfield, Cassandra Dixon, Anna Swensen, Dakota Holman, and Braxton Fillbrown
The past four decades have brought significant and increasingly rapid changes to the world of instrument design, fabrication, and availability due to the emergence of 3D printing, open-source code and equipment, and low-cost electronics. Th...
Submissions from 2020
An Autocrine Role for CXCL1 in Progression of Hepatocellular Carcinoma, Korbyn J.V. Dahlquist, Laura C. Voth, Amanda J. Fee, and Angela K. Stoeckman
Background: One of the most prevalent causes of cancer fatalities is hepatocellular carcinoma (HCC), which has been linked to metabolic syndrome. Circulating levels of the saturated fatty acid palmitate are elevated in metabolic syndrome an...
Psi4 1.4: Open-source Software for High-throughput Quantum Chemistry, Daniel G.A. Smith, Lori A. Burns, Andrew C. Simmonett, Robert M. Parrish, Matthew C. Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, and Rollin A. King
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted ...
Submissions from 2019
iCURE (Iterative Course-Based Undergraduate Research Experience): A Case-Study, Angela K. Stoeckman, Yingqi Cai, and Kent D. Chapman
Several models suggest ways to expose undergraduates at minority serving institutions or institutions with limited research infrastructures to the iterative process of research. Apprentice-based research experiences allow students to work o...
Submissions from 2018
Decreasing Phosphatidylcholine on the Surface of the Lipid Droplet Correlates with Altered Protein Binding and Steatosis, Laura Listenberger, Elizabeth Townsend, Cassandra Rickertsen, Anastasia Hains, Elizabeth Brown, Emily G. Inwards, and Angela K. Stoeckman
Alcoholic fatty liver disease (AFLD) is characterized by an abnormal accumulation of lipid droplets (LDs) in the liver. Here, we explore the composition of hepatic LDs in a rat model of AFLD. Five to seven weeks of alcohol consumption led t...
Psi4NumPy : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development, Daniel G.A. Smith, Lori A. Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, and Rollin A. King
Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer ...
3D Printable Optomechanical Cage System with Enclosure, Brandon Winters and David Shepler
The advent of the computer-age in the mid to late 20th century brought the development of sophisticated scientific equipment for myriad chemical analyses. The field of spectroscopy alone has seen significant advances in data collection, pro...
Submissions from 2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability, Robert M. Parrish, Lori A. Burns, Daniel G.A. Smith, Andrew C. Simmonett, A. Eugene DePrince, Edward G. Hohenstein, Ugur Bozkaya, Alexander Yu Sokolov, Roberto Di Remigio, Ryan M. Richard, and Rollin A. King
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex ...
Submissions from 2016
The Quantum Chemical Search for Novel Materials and the Issue of Data Processing: The InfoMol Project, Hans P. Lüthi, Stefan Heinen, Gisbert Schneider, Andreas Glöss, Martin P. Brändle, Rollin A. King, Edward Pyzer-Knapp, Fahhad H. Alharbi, and Sabre Kais
In the search for novel materials, quantum chemical modeling and simulation has taken an important role. Molecular properties are computed on the basis of first-principles methods and screened against pre-defined criteria. Alternatively, th...
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project, Hans P. Lüthi, Stefan Heinen, Gisbert Schneider, Andreas Glöss, Martin P. Brändle, Rollin A. King, Edward Pyzer-Knapp, Fahhad H. Alharbi, and Sabre Kais
In the search for novel materials, quantum chemical modeling and simulation has taken an important role. Molecular properties are computed on the basis of first-principles methods and screened against pre-defined criteria. Alternatively, th...
Submissions from 2015
Free-radical Copolymerisation of Acrylamides, Acrylates, and α-olefins, Rebecca K. Carlson, Rachel A. Lee, Jed H. Assam, Rollin A. King, and Megan L. Nagel
We report the results of a joint theoretical and experimental investigation into the copolymerisation of acrylamides and acrylates with α-olefins in free-radical processes. The transition-state structures of models for free-radical homo- an...
Competition between π-π And C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes, Bradley E. Carson, Trent M. Parker, Edward G. Hohenstein, Glen L. Brizius, Whitney Komorner, Rollin A. King, David M. Collard, and C. David Sherrill
The structural and electronic consequences of π-π and C-H/π interactions in two alkoxy-substituted 1,8-bis- ((propyloxyphenyl)ethynyl)naphthalenes are explored by using X-ray crystallography and electronic structure computations. The crysta...
Competition Between π-π And C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes, Bradley E. Carson, Trent M. Parker, Edward G. Hohenstein, Glen L. Brizius, Whitney Komorner, Rollin A. King, David M. Collard, and C. David Sherrill
The structural and electronic consequences of π-π and C-H/π interactions in two alkoxy-substituted 1,8-bis- ((propyloxyphenyl)ethynyl)naphthalenes are explored by using X-ray crystallography and electronic structure computations. The crysta...
Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package, Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, and Rollin A. King
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory ...
Submissions from 2012
Psi4: An Open-source Ab Initio Electronic Structure Program, Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco A. Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, and Rollin A. King
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree-Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastruct...
Submissions from 2010
A benchmark study of the vertical electronic spectra of the linear chain radicals C2 H and C4 H, Ryan C. Fortenberry, Rollin A. King, John F. Stanton, and T. Daniel Crawford
The ability of coupled-cluster models to predict vertical excitation energies is tested on the electronic states of carbon-chain radicals of particular relevance to interstellar chemistry. Using spin-unrestricted and -restricted reference w...
Chemistry as a function of the fine-structure constant and the electron-proton mass ratio, Rollin A. King, Ali Siddiqi, Wesley D. Allen, and Henry F. Schaefer
In standard computations in theoretical quantum chemistry the accepted values of the fundamental physical constants are assumed. Alternatively, the tools of computational quantum chemistry can be used to investigate hypothetical chemistry t...
A coupled cluster benchmark study of the electronic spectrum of the allyl radical, Taylor J. Mach, Rollin A. King, and T. Daniel Crawford
We have investigated 15 excited states of the allyl radical, including the lowest three valence states (two doublets and one quartet) and the n = 3 Ry series, using coupled cluster methods that approximate the correlation effects of connect...
Submissions from 2009
On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer, Rollin A. King
The bimolecular interaction potentials for various configurations of the ethylene dimer computed with coupled-cluster and spin-component-scaled second-order Mller-Plesset perturbation theory (SCS-MP2) are reported. With a triple- basis set ...
Submissions from 2008
On the accuracy of computed excited-state dipole moments, Rollin A. King
The dipole moments of furan and pyrrole in many electronically excited singlet states have been determined using coupled cluster theory including large one-electron basis sets. The inclusion of connected triple excitations is shown to unifo...
Submissions from 2007
Software news and update PSI3: An open-source Ab Initio electronic structure package, T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, and Wesley D. Allen
PS13 is a program system and development platform for ab initia molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessing commonly used data such as basis-set informati...
Photo-rearrangement of N-substituted pyridinium and meta-alkoxypyridinium ions, Kerri Grove, Rollin A. King, and Ulrich Burger
A computational study of the minimum-energy structures and transition states relevant to the photo-initiated rearrangement of N-substituted pyridinium and meta-alkoxypyridinium ions is reported. Density Functional Theory in the form of 6-31...
Low-lying singlet excited states of isocyanogen, Ashley L. Ringer, C. David Sherrill, Rollin A. King, and T. Daniel Crawford
Recent photofragment fluorescence excitation (PHOFEX) spectroscopy experiments have observed the à 1A″ singlet excited state of isocyanogen (CNCN) for the first time. The observed spectrum is not completely assigned and significant question...
Submissions from 2006
The lowest A′2 excited state of the water-hydroxyl complex, T. Daniel Crawford, Micah L. Abrams, Rollin A. King, Joseph R. Lane, Daniel P. Schofield, and Henrik G. Kjaergaard
Vertical and adiabatic excitation energies of the lowest A′2 excited state in the water-hydroxyl complex have been determined using coupled cluster, multireference configuration interaction, multireference perturbation theory, and density-f...
Submissions from 2005
Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH, Nathan J. Deyonker, Se Li, Yukio Yamaguchi, Henry F. Schaefer, T. Daniel Crawford, Rollin A. King, and Kirk A. Peterson
The equilibrium structures and physical properties of the X̃ ∑+1 linear electronic states, linear excited singlet and triplet electronic states of hydroboron monoxide (HBO) (Ã ∑-1, B̃ Δ1, ã ∑+3, and b̃ Δ3) and boron hydroxide (BOH) (Ã ∑+1, ...
Coupled cluster methods including triple excitations for excited states of radicals, Christopher E. Smith, Rollin A. King, and T. Daniel Crawford
We report an extension of the coupled cluster iterative-triples model, CC3, to excited states of open-shell molecules, including radicals. We define the method for both spin-unrestricted Hartree-Fock (UHF) and spin-restricted open-shell Har...
Submissions from 2004
A computational study of the structure and synthesis of formazans, Rollin A. King and Benjamin Murrin
We report the results of a density functional theory (DFT) study of the structure and synthesis of a formazan molecule, 1,3,5-triphenylformazan. Three conformational minima of this formazan are identified, with the global minimum having an ...
Submissions from 2002
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules, T. Daniel Crawford and Rollin A. King
We report an extension of the local correlation concept to electronically excited states via the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method. We apply the same orbital domain structure used successfully for grou...