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1

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Hait, Diptarka, Head-Gordon, Martin

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 497 KB

english, 2018

2

A fifth-order perturbation comparison of electron correlation theories

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

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 463 KB

english, 1989

3

Systematic optimization of long-range corrected hybrid density functionals

Chai, Jeng-Da, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 663 KB

english, 2008

4

THE CHALCOLITHIC TEMPLE IN EIN GEDI

Head-Gordon, Martin, Pople, John A.

Journal:

Near Eastern Archaeology

Year:

2014

Language:

english

File:

PDF, 3.08 MB

english, 2014

5

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

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

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.12 MB

english, 2016

6

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Mardirossian, Narbe, Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 29.32 MB

english, 2017

7

Central moments in quantum chemistry

David W. Small, Martin Head-Gordon

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 170 KB

english, 2008

8

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

Dreuw, Andreas, Head-Gordon, Martin

Journal:

Chemical Reviews

Year:

2005

Language:

english

File:

PDF, 478 KB

english, 2005

9

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Chai, Jeng-Da, Head-Gordon, Martin

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 540 KB

english, 2008

10

Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order

Raghavachari, Krishnan., Pople, John A., Replogle, Eric S., Head-Gordon, Martin.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 980 KB

english, 1990

11

Quadratic configuration interaction. A general technique for determining electron correlation energies

Pople, John A., Head-Gordon, Martin, Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 933 KB

english, 1987

12

Gaussian-1 theory: A general procedure for prediction of molecular energies

Pople, John A., Head-Gordon, Martin, Fox, Douglas J., Raghavachari, Krishnan, Curtiss, Larry A.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 996 KB

english, 1989

13

Introduction to proceedings of Molecular Quantum Mechanics 2013: electron correlation: the many-body problem at the heart of chemistry

Head-Gordon, Martin, Lüthi, Hans Peter, Gauss, Jürgen, Schaefer, Henry F., Stanton, John F.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 40 KB

english, 2014

14

Refined energetic ordering for sulphate–water ( n = 3–6) clusters using high-level electronic structure calculations

Lambrecht, Daniel S., McCaslin, Laura, Xantheas, Sotiris S., Epifanovsky, Evgeny, Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 527 KB

english, 2012

15

Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods

Baer, Roi, Head-Gordon, Martin

Journal:

Physical Review Letters

Year:

1997

Language:

english

File:

PDF, 143 KB

english, 1997

16

Complex orbitals, multiple local minima and symmetry breaking in Perdew-Zunger self-interaction corrected density-functional theory calculations

Lehtola, Susi, Head-Gordon, Martin, Jonsson, Hannes

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 343 KB

english, 2016

17

Third-Order MÃ¸llerâPlesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

Rettig, Adam, Hait, Diptarka, Bertels, Luke W., Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 764 KB

2020

18

MP2 energy evaluation by direct methods

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

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 374 KB

english, 1988

19

The continuous fast multipole method

Christopher A. White, Benny G. Johnson, Peter M.W. Gill, Martin Head-Gordon

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 761 KB

english, 1994

20

Reply to comment on ‘characterizing unpaired electrons from the one-particle density matrix’

Martin Head-Gordon

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 137 KB

english, 2003

21

On the T-shaped structures of the benzene dimer

Robert A. DiStasio Jr., Gert von Helden, Ryan P. Steele, Martin Head-Gordon

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 258 KB

english, 2007

22

Characterizing unpaired electrons from the one-particle density matrix

Martin Head-Gordon

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 181 KB

english, 2003

23

Computation of high-harmonic generation spectra of H 2 and N 2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory

Luppi, Eleonora, Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 2.09 MB

english, 2012

24

Derivation and efficient implementation of the fast multipole method

White, Christopher A., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.16 MB

english, 1994

25

The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies

Byrd, Edward F. C., Sherrill, C. David, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

26

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

Schwegler, Eric, Challacombe, Matt, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 541 KB

english, 1997

27

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

Dreuw, Andreas, Weisman, Jennifer L., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 365 KB

english, 2003

28

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

Zimmerman, Paul M., Bell, Franziska, Casanova, David, Head-Gordon, Martin

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.82 MB

english, 2011

29

Reprint of: A fifth-order perturbation comparison of electron correlation theories

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

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 281 KB

english, 2013

30

Computational Study of p -Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA

Li, Yi-Pei, Head-Gordon, Martin, Bell, Alexis T.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 760 KB

english, 2014

31

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes

Hauser, Andreas W., Gomes, Joseph, Bajdich, Michal, Head-Gordon, Martin, Bell, Alexis T.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.78 MB

english, 2013

32

Chebyshev expansion methods for electronic structure calculations on large molecular systems

Baer, Roi, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 445 KB

english, 1997

33

Molecular-orbital calculations of the lifetimes of the vibrational modes of CO on Cu(100)

Head-Gordon, Martin, Tully, John C.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 747 KB

english, 1992

34

Coupled-cluster ab initio investigation of singlet/triplet CH[sub 2]S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS/HSC

Ochsenfeld, Christian, Kaiser, Ralf I., Lee, Yuan T., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 370 KB

english, 1999

35

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis

Liang, WanZhen, Zhao, Yi, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 342 KB

english, 2005

36

Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Goldey, Matthew, DiStasio,, Robert A., Shao, Yihan, Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 606 KB

english, 2014

37

Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers

Bera, Partha P., Head-Gordon, Martin, Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 760 KB

english, 2013

38

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

39

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

40

Editorial

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 77 KB

english, 2014

41

Topical Review Introduction

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 71 KB

english, 2011

42

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

43

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

44

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

45

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

46

Publications

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 292 KB

english, 2012

47

Introduction

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

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 206 KB

english, 2012

48

Miller Group Alumni

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 205 KB

english, 2012

49

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

50

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