Head-Gordon, M: search on Z-Library

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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

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

3

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

4

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

5

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

6

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

7

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

8

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

9

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

10

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

11

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

12

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

13

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

14

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

15

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

16

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

17

Introduction

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

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 206 KB

english, 2012

18

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

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

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

21

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

22

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

23

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

24

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

25

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

26

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

27

Topical Review Introduction

Head-Gordon, Martin

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 71 KB

english, 2011

28

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

29

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

30

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

31

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

32

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

33

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

34

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

35

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

36

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

37

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

38

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

39

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

40

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

41

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

42

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

43

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

44

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

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

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

47

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

48

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

49

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

50

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

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