Follow

Submissions from 2015

PDF

Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties, Qisheng Lin, Valentin Taufour, Yuemei Zhang, Max Wood, Thomas Drtina, Sergey L. Bud’ko, Paul C. Canfield, and Gordon J. Miller

PDF

Model Space Diabatization for Quantum Photochemistry, Shaohong Li, Donald G. Truhlar, Michael Schmidt, and Mark S. Gordon

PDF

What Do Conceptual Holes in Assessment Say about the Topics We Teach in General Chemistry?, Cynthia J. Luxford and Thomas Holme

PDF

Building a Database for the Historical Analysis of the General Chemistry Curriculum Using ACS General Chemistry Exams as Artifacts, Cynthia J. Luxford, Kimberly J. Linenberger, Jeffrey R. Raker, John Y. Baluyut, Jessica J. Reed, Chamila De Silva, and Thomas Holme

PDF

Zirconium-Catalyzed Desymmetrization of Aminodialkenes and Aminodialkynes through Enantioselective Hydroamination, Kuntal Manna, Naresh Eedugurala, and Aaron D. Sadow

PDF

Corbett Special Issue Editorial, Gordon J. Miller, Gerd Meyer, and Anja V. Mudring

PDF

Designing Chemistry Practice Exams for Enhanced Benefits. An Instrument for Comparing Performance and Mental Effort Measures, Kristen L. Murphy and Thomas Holme

PDF

Analytic Second Derivative of the Energy for Density Functional Theory Based on the Three-Body Fragment Molecular Orbital Method, Hiroya Nakata, Dmitri G. Fedorov, Federico Zahariev, Michael Schmidt, Kazuo Kitaura, Mark S. Gordon, and Shinichiro Nakamura

PDF

An inorganic capping strategy for the seeded growth of versatile bimetallic nanostructures, Yuchen Pei, Raghu V. Maligal-Ganesh, Chaoxian Xiao, Tian Wei Goh, Kyle Brashler, Jeffrey A. Gustafson, and Wenyu Huang

Ab Initio Investigation of the Aqueous Solvation of the Nitrate Ion, Spencer Pruitt, Kurt Ryan Brorsen, and Mark S. Gordon

PDF

Preparation and Instability of Nanocrystalline Cuprous Nitride, Malinda D. Reichert, Miles A. White, Michelle J. Thompson, Gordon J. Miller, and Javier Vela

PDF

Valence Virtual Orbitals: An unambiguous ab initio quantification of the LUMO concept, Michael Schmidt, Emily A. Hull, and Theresa Lynn Windus

PDF

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, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kuś, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr., Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W. D. Hanson-Heine, Philipp H. P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith B. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O'Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stück, Yu-Chuan Su, Alex J. W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K. L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry G. Schaefer III, Michael Schmidt, C. David Sherill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alán Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M. W. Gill, and Martin Head-Gordon

PDF

Thermally Persistent Carbonyl Nitrene: FC(O)N, Hailong Sun, Bifeng Zhu, Zhuang Wu, Xiaoquing Zeng, Helmut Beckers, and William S. Jenks

PDF

Influence of Valence Electron Concentration on Laves Phases: Structures and Phase Stability of Pseudo‐Binary MgZn2–xPdx, Srinivasa Thimmaiah and Gordon J. Miller

PDF

Palladium-Catalyzed Conjugate Addition of Arylboronic Acids to β,β-Disubstituted Enones in Aqueous Media: Formation of Bis-benzylic and ortho-Substituted Benzylic Quaternary Centers, Ryan G. Van Zeeland and Levi M. Stanley

PDF

Dynamic equilibrium between closed and partially closed states of the bacterial Enzyme I unveiled by solution NMR and X-ray scattering, Vincenzo Venditti, Charles D. Schwieters, Alexander Grishaev, and G. Marius Clore

PDF

Dynamic equilibrium between closed and partially closed states of the bacterial Enzyme I unveiled by solution NMR and X-ray scattering, Vincenzo Venditti, Charles D. Schwieters, Alexander Grishaev, and G. Marius Clore

PDF

Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Yousoo Kim, and Patricia A. Thiel

PDF

Cu2S3 complex on Cu(111) as a candidate for mass transport enhancement, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Christine M. Aikens, Yousoo Kim, and Patricia A. Thiel

PDF

Reconstruction of steps on the Cu(111) surface induced by sulfur, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Yousoo Kim, and Patricia A. Thiel

PDF

Self-organization of S adatoms on Au(111): √3R30° rows at low coverage, Holly L. Walen, Da-Jiang Liu, Junepyo Oh, Hyunseob Lim, James W. Evans, Yousoo Kim, and Patricia A. Thiel

PDF

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea, Aaron C. West, Michael Schmidt, Mark S. Gordon, and Klaus Ruedenberg

PDF

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi- Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions, Aaron C. West, Michael Schmidt, Mark S. Gordon, and Klaus Ruedenberg

PDF

A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi- Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane, Aaron C. West, Michael Schmidt, Mark S. Gordon, and Klaus Ruedenberg

PDF

Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene, Songchen Xu, Jeffrey Scott Boschen, Abhranil Biswas, Takeshi Kobayashi, Marek Pruski, Theresa Lynn Windus, and Aaron D. Sadow

PDF

Organometallic Complexes of Bulky, Optically Active, C3-Symmetric Tris(4S-isopropyl-5,5-dimethyl-2-oxazolinyl)phenylborate (ToP*), Songchen Xu, Yitzhak Magoon, Regina R. Reinig, Bradley M. Schmidt, Arkady Ellern, and Aaron D. Sadow

PDF

Role Of CO2 As a Soft Oxidant For Dehydrogenation of Ethylbenzene to Styrene over a High-Surface-Area Ceria Catalyst, Li Zhang, Zili Wu, Nicholas C. Nelson, Aaron D. Sadow, and Igor I. Slowing

PDF

Competition between Direct and Indirect Exchange Couplings in MnFeAs: A First-Principles Investigation, Yuemei Zhang and Gordon J. Miller

Shape Evolution and Single Particle Luminescence of Organometal Halide Perovskite Nanocrystals, Feng Zhu, Long Men, Yijun Guo, Qiaochu Zhu, Ujjal Bhattacharjee, Peter M. Goodwin, Jacob W. Petrich, Emily A. Smith, and Javier Vela-Becerra

PDF

Shape Evolution and Single Particle Luminescence of Organometal Halide Perovskite Nanocrystals, Feng Zhu, Long Men, Yijun Guo, Qiaochu Zhu, Ujjal Bhattacharjee, Peter Goodwin, Jacob W. Petrich, Emily A. Smith, and Javier Vela

Submissions from 2014

PDF

anti-Diols from α-Oxyaldehydes: Synthesis and Stereochemical Assignment of Oxylipins from Dracontium loretense, Gayan A. Abeykoon, Shreyosree Chatterjee, and Jason Chen

PDF

Comparative Study of Rhodium and Iridium Porphyrin Diaminocarbene and N-Heterocyclic Carbene Complexes, Bernie Anding, Arkady Ellern, and L. Keith Woo

PDF

Determining whether metals nucleate homogeneously on graphite: A case study with copper, David Victor Appy, Huaping Lei, Yong Han, Cai-Zhuang Wang, Michael C. Tringides, Dahai Shao, Emma Jane Kwolek, James W. Evans, and Patricia A. Thiel

PDF

Transition metals on the (0001) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology, David Victor Appy, Huaping Lei, Cai-Zhuang Wang, Michael C. Tringides, Da-Jiang Liu, James W. Evans, and Patricia A. Thiel

PDF

Cottrell Scholars Collaborative New Faculty Workshop: Professional Development for New Chemistry Faculty and Initial Assessment of Its Efficacy, Lane A. Baker, Devasmita Chakraverty, Linda Columbus, andrew L. Feig, William S. Jenks, Matthew Pilarz, Marilyne Stains, Rory Waterman, and Jodi L. Wesemann

PDF

Noncovalent Catch and Release of Carboxylates in Water, Christie L. Beck and Arthur Winter

PDF

Tryptophan and ATTO 590: Mutual Fluorescence Quenching and Exciplex Formation, Ujjal Bhattacharjee, Christie Beck, Arthur Winter, Carson Wells, and Jacob W. Petrich

PDF

Fourier Transform-Plasmon Waveguide Spectroscopy: A Nondestructive Multifrequency Method for Simultaneously Determining Polymer Thickness and Apparent Index of Refraction, Jonathan M. Bobbitt, Stephen C. Weibel, Moneium Elshobaki, Sumit Chaudhary, and Emily A. Smith

PDF

Inverted Substrate Preferences for Photochemical Heterolysis Arise from Conical Intersection Control, Alexander T. Buck, Christie L. Beck, and Arthur Winter

PDF

Addition of Amines to a Carbonyl Ligand: Syntheses, Characterization, and Reactivities of Iridium(III) Porphyrin Carbamoyl Complexes, Taiwo O. Dairo, Arkady Ellern, Robert J. Angelici, and L. Keith Woo

PDF

Cu2ZnSnS4−Au Heterostructures: Toward Greener Chalcogenide- Based Photocatalysts, Patrick Steven Dilsaver, Malinda D. Reichert, Brittany L. Hallmark, Michelle J. Thompson, and Javier Vela

PDF

Enantioselective Synthesis of Polycyclic Nitrogen Heterocycles by Rh-Catalyzed Alkene Hydroacylation: Constructing Six-Membered Rings in the Absence of Chelation Assistance, Xiang-Wei Du, Avipsa Ghosh, and Levi M. Stanley

PDF

An Organic Spin Crossover Material in Water from a Covalently Linked Radical Dyad, Margarita R. Geraskina, Alexander T. Buck, and Arthur Winter

PDF

Access to Aryl Mellitic Acid Esters through a Surprising Oxidative Esterification Reaction, Margarita R. Geraskina, Mark James Juetten, and Arthur Winter

PDF

Enantioselective hydroacylation of N-vinylindole-2-carboxaldehydes, Avipsa Ghosha and Levi M. Stanley

PDF

First Inverse Electron-Demand Diels–Alder Methodology of 3-Chloroindoles and Methyl Coumalate to Carbazoles, Tezcan Guney, Jennifer J. Lee, and George A. Kraus

PDF

Near-infrared photoluminescence enhancement in Ge/CdS and Ge/ZnS core/shell nanocrystals: Utilizing IV/II-VI semiconductor epitaxy, Yijun Guo, Clare E. Rowland, Richard D. Schaller, and Javier Vela

PDF

Pt Nanoclusters Confined within Metal–Organic Framework Cavities for Chemoselective Cinnamaldehyde Hydrogenation, Zhiyong Guo, Chaoxian Xiao, Raghu V. Maligal-Ganesh, Lin Zhou, Tian Wei Goh, Xinle Li, Daniel Tesfagaber, Andrew Thiel, and Wenyu Huang

PDF

Super-Resolution Mapping of Photogenerated Electron and Hole Separation in Single Metal−Semiconductor Nanocatalysts, Ji Won Ha, T. Purnima, A. Ruberu, Rui Han, Bin Dong, Javier Vela, and Ning Fang

PDF

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States, Yu Harabuchi, Kristopher Keipert, Federico Zahariev, Tetsuya Taketsugu, and Mark S. Gordon

PDF

Nonclassical “Explosive” Nucleation in Pb/Si(111) at Low Temperatures, Matthew T. Hershberger, Myron Hupalo, Patricia A. Thiel, Cai-Zhuang Wang, Kai-Ming Ho, and Michael C. Tringides

PDF

Comparing Recent Organizing Templates for Test Content between ACS Exams in General Chemistry and AP Chemistry, Thomas Holme

PDF

Review of Pioneers of Quantum Chemistry, Thomas Holme

PDF

Supported iron nanoparticles for the hydrodeoxygenation of microalgal oil to green diesel, Kapil Kandel, James W. Anderegg, Nicholas C. Nelson, Umesh Chaudhary, and Igor I. Slowing

PDF

High-Temperature Thermoelectric Properties of the Solid–Solution Zintl Phase Eu11Cd6Sb12–xAsx (x < 3), Nasrin Kazem, Weiwei Xie, Saneyuki Ohno, Alexandra Zevalkink, Gordon J. Miller, G. Jeffrey Snyder, and Susan M. Kauzlarich

PDF

MALDI-MS analysis and imaging of smallmolecule metabolites with 1,5-diaminonaphthalene (DAN), Andrew R. Korte and Young-Jin Lee

PDF

Selective pyrone functionalization: reductive alkylation of triacetic acid lactone, George A. Kraus, Kevin Basemann, and Tezcan Guney

PDF

Efficient synthesis of fluorescent rosamines: multifunctional platforms for cellular imaging, George A. Kraus, Tezcan Guney, Aaron Kempema, Joel M. Hyman, and Bahram Parvin

PDF

One-pot formal synthesis of biorenewable terephthalic acid from methyl coumalate and methyl pyruvate, Jennifer J. Lee and George A. Kraus

PDF

Upgrading malic acid to bio-based benzoates via a Diels–Alder-initiated sequence with the methyl coumalate platform, Jennifer J. Lee, Gerald R. Pollock III, Donald Mitchell, Lindsay Kasuga, and George A. Kraus

PDF

Metalloenzyme-Mimicking Supramolecular Catalyst for Highly Active and Selective Intramolecular Alkyne Carboxylation, Li-Chen Lee and Yan Zhao

PDF

Room Temperature Hydroamination of Alkynes Catalyzed by Gold Clusters in Interfacially Cross-Linked Reverse Micelles, Li-Chen Lee and Yan Zhao

PDF

Quantitative Comparison of Organic Photovoltaic Bulk Heterojunction Photostability Under Laser Illumination, Michael D. Lesoine, Jonathan M. Bobbitt, John A. Carr, Moneim Elshobaki, Sumit Chaudhary, and Emily A. Smith

PDF

Direct Spectroscopic Observation of Closed-Shell Singlet, Open-Shell Singlet, and Triplet p-Biphenylyloxenium Ion, Ming-De Li, Patrick J. Hanway, Toshia Albright, Arthur Winter, and David Lee Phillips

PDF

Microstructure Effects on the Water Oxidation Activity of Co3O4/ Porous Silica Nanocomposites, Chia-Cheng Lin, Yijun Guo, and Javier Vela

PDF

Results of a National Survey of Biochemistry Instructors To Determine the Prevalence and Types of Representations Used during Instruction and Assessment, Kimberly J. Linenberger and Thomas Holme

PDF

Ordered BaAl4-Type Variants in the BaAuxSn4–x System: A Unified View on Their Phase Stabilities versus Valence Electron Counts, Qisheng Lin, Gordon J. Miller, and John D. Corbett

PDF

Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111), Da-Jiang Liu, Holly L. Walen, Junepyo Oh, James W. Evans, Yousoo Kim, and Patricia A. Thiel

PDF

Modulating patterns of two-phase flow with electric fields, Dingsheng Liu, Bejan Hakimi, Michael Volny, Joelle Rolfs, Robbyn Anand, Rantisek Turecek, and Daniel T. Chiu

PDF

Tandem Catalysis by Palladium Nanoclusters Encapsulated in Metal–Organic Frameworks, Xinle Li, Zhiyong Guo, Chaoxian Xiao, Tian Wei Goh, Daniel Tesfagaber, and Wenyu Huang

PDF

Infusing Sustainability Science Literacy through Chemistry Education: Climate Science as a Rich Context for Learning Chemistry, Peter G. Mahaffy, Brian E. Martin, Mary Kirchhoff, Lallie McKenzie, Thomas Holme, Ashley Versprille, and Marcy Towns

PDF

Self-Immolative Phthalate Esters Sensitive to Hydrogen Peroxide and Light, Kaitlyn M. Mahoney, Pratik P. Goswami, Aleem Ayed, Patrick Kolker, Brian Shannan, Emily A. Smith, and Arthur Winter

PDF

Improving instructional design with better analysis of assessment data, Kristen L. Murphy and Thomas Holme

PDF

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method, Hiroya Nakata, Michael Schmidt, Dmitri G. Fedorov, Kazuo Kitaura, Shinichiro Nakamura, and Mark S. Gordon

PDF

Heterogeneous Multicatalytic System for Single-Pot Oxidation and C–C Coupling Reaction Sequences, Nicholas C. Nelson, Umesh Chaudhary, Kapil Kandel, and Igor I. Slowing

PDF

Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System, Andriy Palasyuk, Yuri Grin, and Gordon J. Miller

PDF

Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding, Simeon Ponou, Sven Lindin, Yuemei Zhang, and Gordon J. Miller

PDF

Efficient and Accurate Fragmentation Methods, Spencer Pruitt, Colleen Bertoni, Kurt Ryan Brorsen, and Mark S. Gordon

PDF

Exploring the Apparent Motivational Impact of Resurrection Points from Final Exam Performance, Jeffrey R. Raker and Thomas Holme

PDF

Investigating Faculty Familiarity with Assessment Terminology by Applying Cluster Analysis To Interpret Survey Data, Jeffrey R. Raker and Thomas Holme

PDF

The Role of Non-Content Goals in the Assessment of Chemistry Learning, Jessica J. Reed and Thomas Holme

PDF

How Robust are Semiconductor Nanorods? Investigating the Stability and Chemical Decomposition Pathways of Photoactive Nanocrystals, Malinda D. Reichert, Chia-Cheng Lin, and Javier Vela

PDF

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure, Luke Roskop, Liguo Kong, Edward F. Valeev, Mark S. Gordon, and Theresa Lynn Windus

PDF

Taking Advantage of Gold’s Electronegativity in R4Mn3–xAu10+x (R = Gd or Y; 0.2 ≤ x ≤ 1), Saroj L. Samal, Abhishek Pandey, D. C. Johnston, John D. Corbett, and Gordon J. Miller

PDF

Computational Rationalization for the Observed Ground-State Multiplicities of Fluorinated Acylnitrenes, Matthew P. Sherman and William S. Jenks

PDF

Live-cell imaging of Pol II promoter activity to monitor gene expression with RNA IMAGEtag reporters, IIchung Shin, Judhajeet Ray, Vinayak Gupta, Muslum IIgu, Jonathan Beasley, Lee Bendickson, Samir Mehanovic, George A. Kraus, and Marit Nilsen-Hamilton

PDF

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi, Sarom Sok Leang, Alistair P. Rendell, and Mark S. Gordon

PDF

Electron Counting Rules and Electronic Structure in Tetrameric Transition-Metal (T)-Centered Rare-Earth (R) Cluster Complex Halides (X), Simon Steinberg, Thomas Bell, and Gerd Meyer

PDF

In Situ X-ray Absorption Spectroscopy Studies of Kinetic Interaction between Platinum(II) Ions and UiO-66 Series Metal–Organic Frameworks, Chaoxian Xiao, Tian Wei Goh, Kyle Brashler, Yuchen Pei, Zhiyong Guo, and Wenyu Huang

PDF

A Molecular Debye-Hückel Approach to the Reorganization Energy of Electron Transfer Reactions in an Electric Cell, Tiejun Xiao and Xueyu Song

PDF

New Co–Pd–Zn γ-Brasses with Dilute Ferrimagnetism and Co2Zn11 Revisited: Establishing the Synergism between Theory and Experiment, Weiwei Xie and Gordon J. Miller

PDF

Renormalized Coupled Cluster Approaches in the Cluster-in-Molecule Framework: Predicting Vertical Electron Binding Energies of the Anionic Water Clusters (H2O)n–, Peng Xu and Mark S. Gordon

PDF

The R–7 Dispersion Interaction in the General Effective Fragment Potential Method, Peng Xu, Federico Zahariev, and Mark S. Gordon

PDF

Mixed N‑Heterocyclic Carbene−Bis(oxazolinyl)borato Rhodium and Iridium Complexes in Photochemical and Thermal Oxidative Addition Reactions, Songchen Xu, Kuntal Manna, Arkady Ellern, and Aaron D. Sadow

PDF

Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method, Federico Zahariev and Mark S. Gordon

Submissions from 2013

PDF

Iridium Porphyrin Catalyzed N−H Insertion Reactions: Scope and Mechanism, Bernie Anding and L. Keith Woo

PDF

Fast and Flexible Coupled Cluster Implementation, Andrey Asadchev and Mark S. Gordon

PDF

Protein-Mimetic, Molecularly Imprinted Nanoparticles for Selective Binding of Bile Salt Derivatives in Water, Joseph K. Awino and Yan Zhao

PDF

A Noncovalently Reversible Paramagnetic Switch in Water, Alexander T. Buck, Joseph T. Paletta, Shalika A. Khindurangala, Christie L. Beck, and Arthur Winter