Search Results - "Head‐Gordon, Martin"

When Is a Bond Broken? The Polarizability Perspective by Hait, Diptarka, Head‐Gordon, Martin

“…The question of when a chemical bond can be said to be broken is of fundamental chemical interest but has not been widely studied. Herein we propose that the…”
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Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes by Stauch, Tim, Chakraborty, Romit, Head‐Gordon, Martin

“…Spin state switching on external stimuli is a phenomenon with wide applicability, ranging from molecular electronics to gas activation in nanoporous…”
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Spin parameter optimization for spin‐polarized extended tight‐binding methods by Moradi, Siyavash, Tomann, Rebecca, Hendrix, Josie, Head‐Gordon, Martin, Stein, Christopher J.

“…We present an optimization strategy for atom‐specific spin‐polarization constants within the spin‐polarized GFN2‐xTB framework, aiming to enhance the accuracy…”
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Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases by Fang, Jason, Hait, Diptarka, Head‐Gordon, Martin, Chang, Michelle C. Y.

“…Aldolases are C−C bond forming enzymes that have become prominent tools for sustainable synthesis of complex synthons. However, enzymatic methods of fluorine…”
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Atomic‐Scale Spacing between Copper Facets for the Electrochemical Reduction of Carbon Dioxide by Jeong, Hyung Mo, Kwon, Youngkook, Won, Jong Ho, Lum, Yanwei, Cheng, Mu‐Jeng, Kim, Kwang Ho, Head‐Gordon, Martin, Kang, Jeung Ku

“…Copper (Cu) offers a means for producing value‐added fuels through the electrochemical reduction of carbon dioxide (CO2), i.e., the CO2 reduction reaction…”
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Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)‐Cyclobutadiene Complex by Wong, Zeng Rong, Schramm, Tim K., Loipersberger, Matthias, Head‐Gordon, Martin, Toste, F. Dean

“…Understanding the bonding of gold(I) species has been central to the development of gold(I) catalysis. Herein, we present the synthesis and characterization of…”
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Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst by Trickett, Christopher A., Osborn Popp, Thomas M., Su, Ji, Yan, Chang, Weisberg, Jonathan, Huq, Ashfia, Urban, Philipp, Jiang, Juncong, Kalmutzki, Markus J., Liu, Qingni, Baek, Jayeon, Head-Gordon, Martin P., Somorjai, Gabor A., Reimer, Jeffrey A., Yaghi, Omar M.

“…It remains difficult to understand the surface of solid acid catalysts at the molecular level, despite their importance for industrial catalytic applications…”
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals by Mardirossian, Narbe, Head-Gordon, Martin

“…In the past 30 years, Kohn-Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the…”
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Catalytic Upgrading of Biomass-Derived Methyl Ketones to Liquid Transportation Fuel Precursors by an Organocatalytic Approach by Sankaranarayanapillai, Shylesh, Sreekumar, Sanil, Gomes, Joseph, Grippo, Adam, Arab, George E., Head-Gordon, Martin, Toste, F. Dean, Bell, Alexis T.

“…A highly efficient water‐tolerant, solid‐base catalyst for the self‐condensation of biomass‐derived methyl ketones to jet‐diesel fuel precursors was developed…”
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Electron Donation in the Water-Water Hydrogen Bond by Khaliullin, Rustam Z., Bell, Alexis T., Head-Gordon, Martin

“…Donation is not from an sp3 orbital: Decomposition analysis, based on absolutely localized molecular orbitals, provides an alternative and somewhat…”
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How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values by Hait, Diptarka, Head-Gordon, Martin

“…Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a…”
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How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? by Mardirossian, Narbe, Head-Gordon, Martin

“…The 14 Minnesota density functionals published between the years 2005 and early 2016 are benchmarked on a comprehensive database of 4986 data points (84 data…”
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Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially Hydrolyzed Framework Sites in Zeolites and Zeotypes by Dombrowski, James P., Ziegler, Micah S., Phadke, Neelay M., Mansoor, Erum, Levine, Daniel S., Witzke, Ryan J., Head‐Gordon, Martin, Bell, Alexis T., Tilley, T. Don

“…Anionic molecular models for nonhydrolyzed and partially hydrolyzed aluminum and gallium framework sites on silica, M[OSi(OtBu)3]4− and HOM[OSi(OtBu)3]3−…”
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An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis by Distasio, Robert A., Steele, Ryan P., Rhee, Young Min, Shao, Yihan, Head‐Gordon, Martin

“…We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and…”
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Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity by Jung, Yousung, Shao, Yihan, Head-Gordon, Martin

“…The scaled opposite spin Møller–Plesset method (SOS‐MP2) is an economical way of obtaining correlation energies that are computationally cheaper, and yet, in a…”
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Generalized Unitary Coupled Cluster Wave functions for Quantum Computation by Lee, Joonho, Huggins, William J, Head-Gordon, Martin, Whaley, K. Birgitta

“…We introduce a unitary coupled-cluster (UCC) ansatz termed k-UpCCGSD that is based on a family of sparse generalized doubles operators, which provides an…”
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Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products by Garza, Alejandro J, Bell, Alexis T, Head-Gordon, Martin

“…On the basis of constraints from reported experimental observations and density functional theory simulations, we propose a mechanism for the reduction of CO2…”
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Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model by Goodpaster, Jason D, Bell, Alexis T, Head-Gordon, Martin

“…We have carried out a periodic Kohn–Sham density functional theory investigation of the pathways by which carbon–carbon bonds could be formed during the…”
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Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes by Dreuw, Andreas, Head-Gordon, Martin

“…It is well-known that time-dependent density functional theory (TDDFT) yields substantial errors for the excitation energies of charge-transfer (CT) excited…”
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Clarifying the quantum mechanical origin of the covalent chemical bond by Levine, Daniel S., Head-Gordon, Martin

“…Lowering of the electron kinetic energy (KE) upon initial encounter of radical fragments has long been cited as the primary origin of the covalent chemical…”
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