Mark S Gordon

发表

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units.

Brett M. Bode, Andrey Asadchev, Veerendra Allada, 2010, Journal of chemical theory and computation.

Fully Integrated Effective Fragment Molecular Orbital Method.

Mark S Gordon, Casper Steinmann, Spencer R Pruitt, 2013, Journal of chemical theory and computation.

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method.

Masha Sosonkina, Alexander Gaenko, Mark S Gordon, 2013, Journal of chemical theory and computation.

Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface.

Michael W. Schmidt, Mark S Gordon, Christine M Aikens, 2006, The Journal of chemical physics.

High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm.

Alistair P. Rendell, Mark S Gordon, Giuseppe M J Barca, 2020, Journal of chemical theory and computation.

Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems.

Masha Sosonkina, Mark S Gordon, Kristopher Keipert, 2015, Journal of chemical theory and computation.

A New Kid on the Block: Application of Julia to Hartree-Fock Calculations.

David Poole, Mark S Gordon, Jorge L Galvez Vallejo, 2020, Journal of chemical theory and computation.

Fast and Flexible Coupled Cluster Implementation.

Andrey Asadchev, Mark S Gordon, M. Gordon, 2013, Journal of chemical theory and computation.

Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions.

Mark S Gordon, Michael A Collins, Heather M Netzloff, 2006, The Journal of chemical physics.

A Hybrid Distributed/Shared Memory Model For the RI-MP2 Method in the Fragment Molecular Orbital Framework.

Mark S Gordon, Buu Q. Pham, Buu Q Pham, 2019, Journal of chemical theory and computation.

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi.

Mark S Gordon, Sarom S Leang, Alistair P Rendell, 2014, Journal of chemical theory and computation.

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method.

Mark S Gordon, Theresa L Windus, Spencer R Pruitt, 2012, Journal of chemical theory and computation.

Analytic Gradients for the Effective Fragment Molecular Orbital Method.

Mark S Gordon, Colleen Bertoni, M. Gordon, 2016, Journal of chemical theory and computation.

Purchase of an Array Processor to Enhance Quantum Chemistry Calculations.

Mark S Gordon, 1987 .

Geometry optimizations of open-shell systems with the fragment molecular orbital method.

Mark S Gordon, Spencer R Pruitt, Dmitri G Fedorov, 2012, The journal of physical chemistry. A.

Optimizing conical intersections by spin-flip density functional theory: application to ethylene.

Mark S Gordon, M. Gordon, Noriyuki Minezawa, 2009, The journal of physical chemistry. A.

Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.

Mark S Gordon, M. Gordon, L. Slipchenko, 2009, The journal of physical chemistry. A.

Theoretical study of the solvation of fluorine and chlorine anions by water.

Mark S Gordon, M. Gordon, D. Kemp, 2005, The journal of physical chemistry. A.

Fast fragments: The development of a parallel effective fragment potential method

Mark S Gordon, Heather M Netzloff, M. Gordon, 2004, J. Comput. Chem..

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.

Yuri Alexeev, Kazuo Kitaura, Mark S Gordon, 2016, Journal of chemical theory and computation.

Ab initio investigation of the aqueous solvation of the nitrate ion.

Mark S Gordon, Spencer R Pruitt, M. Gordon, 2015, Physical chemistry chemical physics : PCCP.

Water and alanine: from puddles(32) to ponds(49).

Mark S Gordon, M. Gordon, J. Mullin, 2009, The journal of physical chemistry. B.

Alanine: then there was water.

Mark S Gordon, M. Gordon, J. Mullin, 2009, The journal of physical chemistry. B.

Solvent-induced shifts in electronic spectra of uracil.

Michael W. Schmidt, Mark S Gordon, Michael W Schmidt, 2011, The journal of physical chemistry. A.

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters.

Mark S Gordon, Spencer R Pruitt, Michael A Collins, 2012, Physical chemistry chemical physics : PCCP.

Ab initio study of molecular interactions in cellulose Iα.

Xiaolin Cheng, Mark S Gordon, Theresa L Windus, 2013, The journal of physical chemistry. B.

Incremental solvation of nonionized and zwitterionic glycine.

Mark S Gordon, Christine M Aikens, M. Gordon, 2006, Journal of the American Chemical Society.

Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals.

Mark S Gordon, Sarom S. Leang, M. Gordon, 2013, The Journal of chemical physics.

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.

Michael W. Schmidt, Shinichiro Nakamura, Kazuo Kitaura, 2015, The Journal of chemical physics.

Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies.

Mark S Gordon, Spencer R Pruitt, Michael A Collins, 2009, The journal of physical chemistry. A.

Modeling systems with π-π interactions using the Hartree-Fock method with an empirical dispersion correction.

Mark S Gordon, M. Gordon, Justin A Conrad, 2015, The journal of physical chemistry. A.

A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2015, Journal of Physical Chemistry A.

Benzene-pyridine interactions predicted by the effective fragment potential method.

Mark S Gordon, M. Gordon, L. Slipchenko, 2011, The journal of physical chemistry. A.

Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.

Mark S Gordon, M. Gordon, L. Slipchenko, 2008, The journal of physical chemistry. A.

Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid system.

Mark S Gordon, Tommy Hawkins, Sayantan Bose, 2012, The journal of physical chemistry. B.

Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method.

Mark S Gordon, M. Gordon, Noriyuki Minezawa, 2012, The Journal of chemical physics.

Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines.

Mark S Gordon, Michelle L Coote, Ching Yeh Lin, 2010, The journal of physical chemistry. A.

Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method.

Mark S Gordon, M. Gordon, I. Adamovic, 2005, The journal of physical chemistry. A.

A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2013, The Journal of chemical physics.

Comparison of nitroaldol reaction mechanisms using accurate ab initio calculations.

Mark S Gordon, Marek Pruski, Victor S-Y Lin, 2008, The journal of physical chemistry. A.

Photoisomerization of stilbene: a spin-flip density functional theory approach.

Mark S Gordon, M. Gordon, Noriyuki Minezawa, 2011, The journal of physical chemistry. A.

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method.

Mark S Gordon, Federico Zahariev, M. Gordon, 2014, The Journal of chemical physics.

Isomers of Au8.

Mark S Gordon, Ryan M Olson, M. Gordon, 2007, The Journal of chemical physics.

Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions.

Mark S Gordon, M. Gordon, Luke B Roskop, 2011, The Journal of chemical physics.

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose.

Mark S Gordon, Theresa L Windus, Monica H Lamm, 2013, The Journal of chemical physics.

Effective fragment potential study of the interaction of DNA bases.

Mark S Gordon, M. Gordon, L. Slipchenko, 2011, The journal of physical chemistry. A.

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2017, The journal of physical chemistry. A.

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Michael W. Schmidt, Debashree Ghosh, John M Herbert, 2010, The journal of physical chemistry. A.

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2015, The journal of physical chemistry. A.

Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculations.

Francine Battaglia, Yingbin Ge, Mark S Gordon, 2010, The journal of physical chemistry. A.

Fully analytic energy gradient in the fragment molecular orbital method.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient.

Feng Xu, Mark S Gordon, Theresa L Windus, 2012, Journal of chemical theory and computation.

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea.

Michael W. Schmidt, Klaus Ruedenberg, Mark S Gordon, 2015, The journal of physical chemistry. A.

Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 method.

Mark S Gordon, Federico Zahariev, M. Gordon, 2011, The journal of physical chemistry. A.

Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods.

Mark S Gordon, Federico Zahariev, M. Gordon, 2016, The journal of physical chemistry. B.

Charge transfer interaction in the effective fragment potential method.

Mark S Gordon, Hui Li, M. Gordon, 2006, The Journal of chemical physics.

Benchmarking the performance of time-dependent density functional methods.

Mark S Gordon, Federico Zahariev, Sarom S Leang, 2012, The Journal of chemical physics.

A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.