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51

GEOMETRIC DIRECT MINIMIZATION OF HARTREE–FOCK CALCULATIONS INVOLVING OPEN SHELL WAVEFUNCTIONS WITH SPIN RESTRICTED ORBITALS

DUNIETZ, BARRY D., VAN VOORHIS, TROY, HEAD-GORDON, MARTIN

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 157 KB

english, 2002

52

Orbital optimized double-hybrid density functionals

Peverati, Roberto, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1008 KB

english, 2013

53

Editorial

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 77 KB

english, 2014

54

Topical Review Introduction

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 71 KB

english, 2011

55

EDITORIAL

Head-Gordon, M.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 114 KB

english, 2013

56

First Satellite-Tracked Long-Distance Movement of a Sei Whale (Balaenoptera borealis) in the North Atlantic

Olsen, Erik, Budgell, W. Paul, Head, Erica, Kleivane, Lars, Nøttestad, Leif, Prieto, Rui, Silva, Monica A., Skov, Henrik, Víkingsson, Gísli A., Waring, Gordon, Øien, Nils

Journal:

Aquatic Mammals

Year:

2009

Language:

english

File:

PDF, 1.85 MB

english, 2009

57

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods

Lawler, Keith V., Beran, Gregory J. O., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 940 KB

english, 2008

58

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer

Azar, R. Julian, Horn, Paul Richard, Sundstrom, Eric Jon, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 643 KB

english, 2013

59

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

Sharada, Shaama Mallikarjun, Stück, David, Sundstrom, Eric J., Bell, Alexis T., Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 407 KB

english, 2015

60

Iodide solvation in tetrahydrofuran clusters: I − (THF) n (1 ≤ n ≤ 30)

Young, Ryan M., Azar, R. Julian, Yandell, Margaret A., King, Sarah B., Head-Gordon, Martin, Neumark, Daniel M.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 1.35 MB

english, 2012

61

Publications

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 292 KB

english, 2012

62

Introduction

Makri, Nancy, Head-Gordon, Martin, Chandler, David, Yang, Weitao

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 206 KB

english, 2012

63

Miller Group Alumni

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 205 KB

english, 2012

64

A strategy for finding classes of minima on a hypersurface: implications for approaches to the protein folding problem.

Head-Gordon, T., Stillinger, F. H., Arrecis, J.

Journal:

Proceedings of the National Academy of Sciences

Year:

1991

Language:

english

File:

PDF, 1.05 MB

english, 1991

65

Postcards and frontier mythologies: sustaining views of the Kimberley as timeless

Waitt, Gordon, Head, Lesley

Journal:

Environment and Planning D

Year:

2002

Language:

english

File:

PDF, 3.63 MB

english, 2002

66

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa

Journal:

Chemical Science

Year:

2017

Language:

english

File:

PDF, 1.22 MB

english, 2017

67

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Witte, Jonathon, Mardirossian, Narbe, Neaton, Jeffrey B., Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.52 MB

english, 2017

68

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

Vitale, Valerio, Dziedzic, Jacek, Albaugh, Alex, Niklasson, Anders M. N., Head-Gordon, Teresa, Skylaris, Chris-Kriton

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.84 MB

english, 2017

69

Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission

Stern, Hannah L., Cheminal, Alexandre, Yost, Shane R., Broch, Katharina, Bayliss, Sam L., Chen, Kai, Tabachnyk, Maxim, Thorley, Karl, Greenham, Neil, Hodgkiss, Justin M., Anthony, John, Head-Gordon, M

Journal:

Nature Chemistry

Year:

2017

Language:

english

File:

PDF, 5.14 MB

english, 2017

70

A New Method for Treating Drude Polarization in Classical Molecular Simulation

Albaugh, Alex, Head-Gordon, Teresa

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.24 MB

english, 2017

71

Computational Optimization of Electric Fields for Improving Catalysis of a Designed Kemp Eliminase

Vaissier, Valerie, Sharma, Sudhir C., Schaettle, Karl, Zhang, Taoran, Head-Gordon, Teresa

Journal:

Year:

2017

Language:

english

File:

PDF, 979 KB

english, 2017

72

Household Sustainability ||

Gibson, Chris, Farbotko, Carol, Gill, Nicholas, Head, Lesley, Waitt, Gordon

Year:

2013

Language:

english

File:

PDF, 1.24 MB

english, 2013

73

How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values.

Hait, Diptarka, Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 571 KB

english, 2018

74

Electrostatics Generated by a Supramolecular Capsule Stabilizes the Transition State for Carbon–Carbon Reductive Elimination from Gold(III) Complex

Vaissier Welborn, Valerie, Head-Gordon, Teresa

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.60 MB

english, 2018

75

Energy decomposition analysis for excimers using absolutely localized molecular orbitals within time-dependent density functional theory and configuration interaction with single excitations

Ge, Qinghui, Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 3.67 MB

english, 2018

76

Computational optimization of electric fields for better catalysis design

Welborn, Valerie Vaissier, Ruiz Pestana, Luis, Head-Gordon, Teresa

Journal:

Nature Catalysis

Year:

2018

Language:

english

File:

PDF, 1.90 MB

english, 2018

77

Computational Design of Synthetic Enzymes

Vaissier Welborn, Valerie, Head-Gordon, Teresa

Journal:

Chemical Reviews

Year:

2018

Language:

english

File:

PDF, 6.16 MB

english, 2018

78

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

Das, Akshaya K., Demerdash, Omar N., Head-Gordon, Teresa

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.10 MB

english, 2018

79

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

Gauthier, Joseph A, Ringe, Stefan, Dickens, Colin F., Garza, Alejandro, Bell, Alexis T., Head-Gordon, Martin, Norskov, Jens K., Chan, Karen

Journal:

Year:

2018

Language:

english

File:

PDF, 15.17 MB

english, 2018

80

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Loipersberger, Matthias, Mao, Yuezhi, Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2020

Language:

english

File:

PDF, 10.60 MB

english, 2020

81

Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory.

Hait, Diptarka, Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.58 MB

2020

82

CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method

Levine, Daniel S., Hait, Diptarka, Tubman, Norm M., Lehtola, Susi, Whaley, K. Birgitta, Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2020

Language:

english

File:

PDF, 2.23 MB

english, 2020

83

Compressed intramolecular dispersion interactions

Mackie, Cameron J., Gonthier, JÃ©rÃ´me F., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 3.33 MB

english, 2020

84

Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models

Tan, Songchen, Leven, Itai, An, Dong, Lin, Lin, Head-Gordon, Teresa

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.50 MB

2020

85

Redesigning the hydrophobic core of a model β-sheet protein: Destabilizing traps through a threading approach

Jon M. Sorenson, Teresa Head-Gordon

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 197 KB

english, 1999

86

Extracting polarized atomic orbitals from molecular orbital calculations

Michael S. Lee, Martin Head-Gordon

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 393 KB

english, 2000

87

Cerebellar involvement in multifocal eosinophilic granuloma: Demonstration by computerized tomographic scanning

Bruce T. Adornato, Dr Charles Eil, Gordon L. Head, D. Lynn Loriaux

Journal:

Annals of Neurology

Year:

1980

Language:

english

File:

PDF, 522 KB

english, 1980

88

Electron Donation in the Water–Water Hydrogen Bond

Rustam Z. Khaliullin, Alexis T. Bell, Martin Head-Gordon

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 327 KB

english, 2009

89

Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules

Andreas Dreuw, Martin Head-Gordon

Journal:

Year:

2006

File:

PDF, 8 KB

2006

90

ChemInform Abstract: Quantum Mechanical Modeling of Catalytic Processes

Mexis T. Bell, Martin Head-Gordon

Journal:

Year:

2011

File:

PDF, 18 KB

2011

91

How Diradicaloid Is a Stable Diradical?

Yousung Jung, Martin Head-Gordon

Journal:

Year:

2003

Language:

english

File:

PDF, 113 KB

english, 2003

92

Cool walking: A new Markov chain Monte Carlo sampling method

Scott Brown, Teresa Head-Gordon

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 188 KB

english, 2003

93

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

Chandra Saravanan, Yihan Shao, Roi Baer, Philip N. Ross, Martin Head–Gordon

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 92 KB

english, 2003

94

Fast evaluation of scaled opposite spin second-order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity

Yousung Jung, Yihan Shao, Martin Head-Gordon

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 248 KB

english, 2007

95

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Robert A. Distasio JR., Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 391 KB

english, 2007

96

How hot? Systematic convergence of the replica exchange method using multiple reservoirs

Jory Z. Ruscio, Nicolas L. Fawzi, Teresa Head-Gordon

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 288 KB

english, 2010

97

Reliable protein structure refinement using a physical energy function

Matthew S. Lin, Teresa Head-Gordon

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.97 MB

english, 2011

98

Ultrasound evaluation of american burkitt's lymphoma

Thomas H. Shawker, N. Reed Dunnick, Gordon L. Head, Ian T. Magrath

Journal:

Journal of Clinical Ultrasound

Year:

1979

Language:

english

File:

PDF, 423 KB

english, 1979

99

Size-consistent Brueckner theory limited to double substitutions

Nicholas C. Handy, John A. Pople, Martin Head-Gordon, Krishnan Raghavachari, Gary W. Trucks

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 666 KB

english, 1989

100

Semi-direct algorithms for the MP2 energy and gradient

Michael J. Frisch, Martin Head-Gordon, John A. Pople

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 777 KB

english, 1990