A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model von Datta, Dipayan, Gordon, Mark S

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Benchmarking the performance of time-dependent density functional methods von Leang, Sarom S., Zahariev, Federico, Gordon, Mark S.

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Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States von Schoendorff, George, Ruedenberg, Klaus, Gordon, Mark S

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Many-Body Dispersion von Xu, Peng, Alkan, Melisa, Gordon, Mark S

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Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives von Datta, Dipayan, Gordon, Mark S.

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Intramolecular hydrogen bonding analysis von Harville, Taylor, Gordon, Mark S.

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Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach von Minezawa, Noriyuki, Gordon, Mark S

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A general spin-complete spin-flip configuration interaction method von Mato, Joani, Gordon, Mark S

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Many-Body Dispersion in Molecular Clusters von Alkan, Melisa, Xu, Peng, Gordon, Mark S

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Current Developments in Dementia Risk Prediction Modelling: An Updated Systematic Review von Tang, Eugene Y H, Harrison, Stephanie L, Errington, Linda, Gordon, Mark F, Visser, Pieter Jelle, Novak, Gerald, Dufouil, Carole, Brayne, Carol, Robinson, Louise, Launer, Lenore J, Stephan, Blossom C M

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An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory von Sattasathuchana, Tosaporn, Xu, Peng, Gordon, Mark S

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Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene von Minezawa, Noriyuki, Gordon, Mark S

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Fragmentation Methods: A Route to Accurate Calculations on Large Systems von Gordon, Mark S, Fedorov, Dmitri G, Pruitt, Spencer R, Slipchenko, Lyudmila V

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Motor control and aging: Links to age-related brain structural, functional, and biochemical effects von Seidler, Rachael D., Bernard, Jessica A., Burutolu, Taritonye B., Fling, Brett W., Gordon, Mark T., Gwin, Joseph T., Kwak, Youngbin, Lipps, David B.

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Analytic non-adiabatic couplings for the spin-flip ORMAS method von Mato, Joani, Gordon, Mark S

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Stability and Dissociation of Ethylenedione (OCCO) von Mato, Joani, Poole, David, Gordon, Mark S

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Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions von Pham, Buu Q., Alkan, Melisa, Gordon, Mark S.

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Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods von Koseki, Shiro, Matsunaga, Nikita, Asada, Toshio, Schmidt, Michael W, Gordon, Mark S

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Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis von Guidez, Emilie B, Gordon, Mark S, Ruedenberg, Klaus

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Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell von Harville, Taylor, Gordon, Mark S

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