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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

Mars Orbiter Laser Altimeter: Experiment summary after the first year of global mapping of Mars

Smith, David E., Zuber, Maria T., Frey, Herbert V., Garvin, James B., Head, James W., Muhleman, Duane O., Pettengill, Gordon H., Phillips, Roger J., Solomon, Sean C., Zwally, H. Jay, Banerdt, W. Bruce

Journal:

Journal of Geophysical Research

Year:

2001

Language:

english

File:

PDF, 4.40 MB

english, 2001

12

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

13

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

14

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

Horn, Hans W., Swope, William C., Pitera, Jed W., Madura, Jeffry D., Dick, Thomas J., Hura, Greg L., Head-Gordon, Teresa

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 1.17 MB

english, 2004

15

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

16

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

17

Walking practice and suburban nature-talk

Waitt, Gordon, Gill, Nicholas, Head, Lesley

Journal:

Social & Cultural Geography

Year:

2009

Language:

english

File:

PDF, 532 KB

english, 2009

18

Toy model for protein folding

Stillinger, Frank H., Head-Gordon, Teresa, Hirshfeld, Catherine L.

Journal:

Physical Review E

Year:

1993

File:

PDF, 1.26 MB

1993

19

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

20

Role of Hydrophilicity and Length of Diblock Arms for Determining Star Polymer Physical Properties

Felberg, Lisa E., Brookes, David H., Head-Gordon, Teresa, Rice, Julia E., Swope, William C.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 3.28 MB

english, 2015

21

SENSORY DISTURBANCES FROM CEREBRAL LESIONS

HEAD, HENRY, HOLMES, GORDON

Journal:

Year:

1911

Language:

english

File:

PDF, 9.31 MB

english, 1911

22

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

23

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

24

Predicting polypeptide and protein structures from amino acid sequence: Antlion method applied to melittin

Teresa Head-Gordon, Frank H. Stillinger

Journal:

Year:

1993

Language:

english

File:

PDF, 909 KB

english, 1993

25

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

26

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

27

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

28

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

29

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

30

Effect of needle changing and intravenous cannula collection on blood culture contamination rates

David Smart, Christopher Baggoley, Jennifer Head, Desley Noble, Bruce Wetherall, David L Gordon

Journal:

Annals of Emergency Medicine

Year:

1993

Language:

english

File:

PDF, 459 KB

english, 1993

31

Book reviews

Daniel P. McMillen, William A. Niskanen, Wayne T. Brough, Geoffrey Brennan, Gordon Tullock, Van Kolpin, Loren E. Lomasky, Peter Aranson, Joe A. Head, Thomas R. Dye, John S. Dryzek

Journal:

Year:

1989

Language:

english

File:

PDF, 1.25 MB

english, 1989

32

Climate change and household dynamics: beyond consumption, unbounding sustainability

Chris Gibson, Lesley Head, Nick Gill, Gordon Waitt

Journal:

Transactions of the Institute of British Geographers

Year:

2011

Language:

english

File:

PDF, 75 KB

english, 2011

33

Good quality white-light transurethral resection of bladder tumours (GQ-WLTURBT) with experienced surgeons performing complete resections and obtaining detrusor muscle reduces early recurrence in new non-muscle-invasive bladder cancer: validation across time and place and recommendation for benchmarking

Paramananthan Mariappan, Steven M. Finney, Elizabeth Head, Bhaskar K. Somani, Alexandra Zachou, Gordon Smith, Said F. Mishriki, James N'Dow, Kenneth M. Grigor, for members of the Edinburgh Urological

Journal:

BJU International

Year:

2012

Language:

english

File:

PDF, 310 KB

english, 2012

34

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

35

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

36

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

37

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

38

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

39

The structure of ambient water

Clark, Gary N.I., Cappa, Christopher D., Smith, Jared D., Saykally, Richard J., Head-Gordon, Teresa

Journal:

Molecular Physics

Year:

2010

Language:

english

File:

PDF, 1.20 MB

english, 2010

40

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

41

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

42

Advanced Potential Energy Surfaces for Condensed Phase Simulation

Demerdash, Omar, Yap, Eng-Hui, Head-Gordon, Teresa

Journal:

Annual Review of Physical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

43

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

44

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

45

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

46

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

47

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

48

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

49

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

50

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