Andrew C. Simmonett

发表

From acetylene complexes to vinylidene structures: The GeC2H2 system

Qiang Hao, Henry F. Schaefer, Andrew C. Simmonett, 2011, Journal of Computational Chemistry.

OpenMM 7: Rapid Development of High Performance Algorithms for Molecular Dynamics

Robert T. McGibbon, Vijay S. Pande, Matthew P. Harrigan, 2016 .

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Bernard R. Brooks, Juyong Lee, Walter Thiel, 2016, Journal of Computer-Aided Molecular Design.

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pKa corrections

Bernard R. Brooks, Juyong Lee, Gerhard König, 2016, Journal of Computer-Aided Molecular Design.

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Vijay S. Pande, Matthew P. Harrigan, Bernard R. Brooks, 2016, bioRxiv.

Psi4: an open‐source ab initio electronic structure program

Matthew L. Leininger, Henry F. Schaefer, T. Daniel Crawford, 2012 .

Introduction of Polarized Embedding QMMM Technique in CHARMM with PSI4

Alexander D. MacKerell, Andrew C. Simmonett, Anmol Kumar, 2021 .

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Capture of hydroxymethylene and its fast disappearance through tunnelling

Andrew C. Simmonett, W. D. Allen, P. Schreiner, 2008, Nature.

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Andrew C. Simmonett, D. Roe, L. Wickstrom, 2020 .

Anchoring the Absolute Proton Affinity Scale.

Andrew C Simmonett, Andrew C. Simmonett, Gábor Czakó, 2008, Journal of chemical theory and computation.

Silacyclopropenylidene and Its Most Important SiC2H2 Isomers

Andrew C. Simmonett, H. Schaefer, Y. Yamaguchi, 2010 .

Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

Jürgen Gauss, Henry F. Schaefer, Andrew C. Simmonett, 2008, The Journal of chemical physics.

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.

Andrew C. Simmonett, Frank C. Pickard, B. Brooks, 2015, The journal of physical chemistry. A.

Molecular Multipole Potential Energy Functions for Water.

Andrew C. Simmonett, Kelly N. Tran, Frank C. Pickard, 2016, The journal of physical chemistry. B.

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Zachary L Glick, Dominic A Sirianni, Jonathan M Waldrop, 2020, The Journal of chemical physics.

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.

Andrew C. Simmonett, Y. Shao, E. Rosta, 2021, The Journal of chemical physics.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2006, Journal of the American Chemical Society.

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory.

Andrew C. Simmonett, D. Roe, L. Wickstrom, 2020, Journal of chemical theory and computation.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Dominic A Sirianni, Jonathan M Waldrop, Andrew C. Simmonett, 2018, Journal of chemical theory and computation.

Toward functional Ni-SOD biomimetics: achieving a structural/electronic correlation with redox dynamics.

Andrew C. Simmonett, Eric M Gale, H. Schaefer, 2011, Inorganic chemistry.

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion.

Alexander D. MacKerell, Andrew C. Simmonett, Jeffery B. Klauda, 2020, Journal of chemical theory and computation.

Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene.

Andrew C. Simmonett, H. Schaefer, F. Cotton, 2006, Chemical communications.

Reactions between resonance-stabilized radicals: propargyl + allyl.

Andrew C. Simmonett, W. D. Allen, James A. Miller, 2010, The journal of physical chemistry. A.

Unimolecular thermal fragmentation of ortho-benzyne.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2007, The Journal of chemical physics.

Exploring the effects of H-bonding in synthetic analogues of nickel superoxide dismutase (Ni-SOD): experimental and theoretical implications for protection of the Ni-SCys bond.

Andrew C. Simmonett, Eric M Gale, H. Schaefer, 2010, Inorganic chemistry.

Infrared signatures of the NCCO radical.

Andrew C. Simmonett, W. D. Allen, P. Schreiner, 2009, Physical chemistry chemical physics : PCCP.

Barrier to linearity and anharmonic force field of the ketenyl radical.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2009, The journal of physical chemistry. A.

In search of definitive signatures of the elusive NCCO radical.

Andrew C. Simmonett, W. D. Allen, Francesco A. Evangelista, 2007, The Journal of chemical physics.

Enthalpy of formation and anharmonic force field of diacetylene.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2009, The Journal of chemical physics.

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.

Andrew C Simmonett, Bernard R Brooks, Jing Huang, 2018, Journal of chemical theory and computation.

New potential energy surface features for the Li + HF → LiF + H reaction.

Andrew C. Simmonett, H. Schaefer, Tongxiang Lu, 2013, The journal of physical chemistry. A.

The beryllium pentamer: trailing an uneven sequence of dissociation energies.

Andrew C. Simmonett, H. Schaefer, R. Rugango, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

The Beryllium tetramer: profiling an elusive molecule.

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2011, The Journal of chemical physics.

Combustion chemistry: important features of the C3H5 potential energy surface, including allyl radical, propargyl + H2, allene + H, and eight transition states.

Andrew C. Simmonett, James A. Miller, H. Schaefer, 2011, The journal of physical chemistry. A.

Anharmonic vibrational analyses for the 1-silacyclopropenylidene molecule and its three isomers

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2012 .

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Xiao Wang, Daniel G A Smith, Lori A Burns, 2017, Journal of chemical theory and computation.

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations.

Andrew C Simmonett, Bernard R Brooks, Gerhard König, 2016, Bioorganic & medicinal chemistry.

Water dimer radical cation: structures, vibrational frequencies, and energetics.

Andrew C. Simmonett, Francesco A. Evangelista, H. Schaefer, 2009, The journal of physical chemistry. A.

A compression strategy for particle mesh Ewald theory.

Andrew C. Simmonett, B. Brooks, 2021, The Journal of chemical physics.

Efficient High Accuracy Non-Bonded Interactions in the CHARMM Simulation Package

Andrew C. Simmonett, Frank C. Pickard, B. Brooks, 2015 .

Density cumulant functional theory: first implementation and benchmark results for the DCFT-06 model.

Jeremiah J. Wilke, Andrew C. Simmonett, Werner Kutzelnigg, 2010, The Journal of chemical physics.

A companion perturbation theory for state-specific multireference coupled cluster methods.

Andrew C Simmonett, Francesco A Evangelista, Andrew C. Simmonett, 2009, Physical chemistry chemical physics : PCCP.

The benzene+OH potential energy surface: intermediates and transition states.

Andrew C. Simmonett, H. Schaefer, D. Hollman, 2011, Physical chemistry chemical physics : PCCP.

Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

Andrew C. Simmonett, B. Brooks, 2021, The Journal of chemical physics.

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

Alexander D. MacKerell, Andrew C Simmonett, Bernard R Brooks, 2017, The Journal of chemical physics.

Renner-Teller bending frequencies of the approximately A 2Pi state of OCS+.

Steven E. Wheeler, Andrew C. Simmonett, H. Schaefer, 2007, The journal of physical chemistry. A.

Characterization of the t-Butyl Radical and Its Elusive Anion.

Andrew C. Simmonett, H. Schaefer, A. Sokolov, 2012, Journal of chemical theory and computation.

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

Andrew C Simmonett, Bernard R Brooks, Ye Mei, 2016, Journal of chemical theory and computation.

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Zachary L Glick, Andrew C. Simmonett, Levi N. Naden, 2021, The Journal of chemical physics.

1-Germavinylidene (Ge═CH2), germyne (HGeCH), and 2-germavinylidene (H2Ge═C) molecules and isomerization reactions among them: anharmonic rovibrational analyses.

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2012, The journal of physical chemistry. A.

The Vinyl Radical and Fluorinated Vinyl Radicals, C2H3-nFn (n = 0−3), and Corresponding Anions: Comparison with the Isoelectronic Complexes [X···YC≡CZ]-

Andrew C. Simmonett, H. Schaefer, A. Wheeler, 2004 .

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald.

Andrew C Simmonett, Bernard R Brooks, Andrew C. Simmonett, 2014, The Journal of chemical physics.

Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix.

Andrew C Simmonett, Alexander Yu Sokolov, Andrew C. Simmonett, 2013, The Journal of chemical physics.

Analytic gradients for density cumulant functional theory: the DCFT-06 model.

Andrew C Simmonett, Alexander Yu Sokolov, Jeremiah J. Wilke, 2012, The Journal of chemical physics.

Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH3O2, and related isotopologues 13CH3OO, CH3 18O18O, and CD3OO

Andrew C. Simmonett, H. Schaefer, Jay Agarwal, 2012 .

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Alexander D. MacKerell, Andrew C Simmonett, Bernard R Brooks, 2017, Journal of chemical theory and computation.

An empirical extrapolation scheme for efficient treatment of induced dipoles.

Andrew C Simmonett, Bernard R Brooks, Jay W Ponder, 2016, The Journal of chemical physics.

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.

Andrew C Simmonett, Bernard R Brooks, Jing Huang, 2019, Journal of chemical theory and computation.

Efficient treatment of induced dipoles.

Andrew C Simmonett, Bernard R Brooks, Yihan Shao, 2015, The Journal of chemical physics.

An optimal point-charge model for molecular electrostatic potentials

Andrew C. Simmonett, P. Gill, Andrew T. B. Gilbert *, 2005 .

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry

Andrew C. Simmonett, B. Brooks, Samarjeet Prasad, 2021, J. Comput. Chem..

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.

Andrew C. Simmonett, Frank C. Pickard, B. Brooks, 2015, The journal of physical chemistry. A.

Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:).

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2010, Journal of chemical theory and computation.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, ArXiv.

MBX: A many-body energy and force calculator for data-driven many-body simulations.

Andrew C. Simmonett, Daniel G. A. Smith, F. Paesani, 2023, The Journal of chemical physics.

High accuracy ab initio quantum chemistry in combustion studies

Andrew C. Simmonett, 2008 .

Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

Andrew C. Simmonett, W. D. Allen, Francesco A. Evangelista, 2008, The Journal of chemical physics.

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

Alexander D. MacKerell, Andrew C. Simmonett, Frank C. Pickard, 2017, Journal of Chemical Physics.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, ArXiv.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, The journal of physical chemistry. B.