Edward F. Valeev: search on Z-Library

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1

Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer

Sinnokrot, Mutasem Omar, Valeev, Edward F., Sherrill, C. David

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 295 KB

english, 2002

2

HEAT: High accuracy extrapolated ab initio thermochemistry

Tajti, Attila, Szalay, Péter G., Császár, Attila G., Kállay, Mihály, Gauss, Jürgen, Valeev, Edward F., Flowers, Bradley A., Vázquez, Juana, Stanton, John F.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 416 KB

english, 2004

3

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Bykov, Dmytro, Petrenko, Taras, Izsák, Róbert, Kossmann, Simone, Becker, Ute, Valeev, Edward, Neese, Frank

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 493 KB

english, 2015

4

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Neese, Frank, Valeev, Edward F.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 124 KB

english, 2011

5

What is the most efficient way to reach the canonical MP2 basis set limit?

Liakos, Dimitrios G., Izsák, Róbert, Valeev, Edward F., Neese, Frank

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 593 KB

english, 2013

6

Can the distinguishable cluster approximation be improved systematically by including connected triples?

Rishi, Varun, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.86 MB

english, 2019

7

PSI3: An open-source Ab Initio electronic structure package

T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, Wesley D. Allen

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 143 KB

english, 2007

8

Components for integral evaluation in quantum chemistry

Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev, Theresa L. Windus

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 335 KB

english, 2008

9

Improving on the resolution of the identity in linear R12 ab initio theories

Edward F. Valeev

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 316 KB

english, 2004

10

Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals

Edward F. Valeev

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

11

Explicitly correlated combined coupled-cluster and perturbation methods

Shiozaki, Toru, Valeev, Edward F., Hirata, So

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 465 KB

english, 2009

12

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

Zhang, Jinmei, Valeev, Edward F.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 719 KB

english, 2012

13

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field

Kong, Liguo, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 402 KB

english, 2010

14

Computing many-body wave functions with guaranteed precision: The first-order Mo̸ller-Plesset wave function for the ground state of helium atom

Bischoff, Florian A., Harrison, Robert J., Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 487 KB

english, 2012

15

A novel interpretation of reduced density matrix and cumulant for electronic structure theories

Kong, Liguo, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 410 KB

english, 2011

16

Explicitly Correlated R12/F12 Methods for Electronic Structure

Kong, Liguo, Bischoff, Florian A., Valeev, Edward F.

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 3.59 MB

english, 2012

17

Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors

Valeev, Edward F., Coropceanu, Veaceslav, da Silva Filho, Demetrio A., Salman, Seyhan, Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 146 KB

english, 2006

18

Universal perturbative explicitly correlated basis set incompleteness correction

Torheyden, Martin, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 372 KB

english, 2009

19

R12 methods in explicitly correlated molecular electronic structure theory

Klopper, Wim, Manby, Frederick R., Ten-No, Seiichiro, Valeev, Edward F.

Journal:

International Reviews in Physical Chemistry

Year:

2006

Language:

english

File:

PDF, 329 KB

english, 2006

20

Evaluation of two-electron integrals for explicit r[sub 12] theories

Valeev, Edward F., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 359 KB

english, 2000

21

Combining explicitly correlated R12 and Gaussian geminal electronic structure theories

Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 942 KB

english, 2006

22

Equations of explicitly-correlated coupled-cluster methods

Shiozaki, Toru, Kamiya, Muneaki, Hirata, So, Valeev, Edward F.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.34 MB

english, 2008

23

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Shiozaki, Toru, Kamiya, Muneaki, Hirata, So, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 411 KB

english, 2008

24

Computing molecular correlation energies with guaranteed precision

Bischoff, Florian A., Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 910 KB

english, 2013

25

The electron and nuclear orbitals model: current challenges and future prospects

Bochevarov, Arteum D., Valeev, Edward F., David SheRrill, C.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 249 KB

english, 2004

26

Molecular Resonance Raman and Rayleigh Scattering Stimulated by a Short Laser Pulse

Hagedorn, George A., Valeev, Edward F.

Journal:

Journal of Statistical Physics

Year:

2014

Language:

english

File:

PDF, 683 KB

english, 2014

27

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)[sub R12] model

Valeev, Edward F., Daniel Crawford, T.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 426 KB

english, 2008

28

The protonated water dimer: Brueckner methods remove the spurious C[sub 1] symmetry minimum

Valeev, Edward F., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 249 KB

english, 1998

29

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

Roskop, Luke B., Kong, Liguo, Valeev, Edward F., Gordon, Mark S., Windus, Theresa L.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

30

Effective Utilization of Tensor Symmetry in Operation Optimization of Tensor Contraction Expressions

Lai, Pai-Wei, Zhang, Huaijian, Rajbhandari, Samyam, Valeev, Edward, Kowalski, Karol, Sadayappan, P.

Journal:

Procedia Computer Science

Year:

2012

Language:

english

File:

PDF, 317 KB

english, 2012

31

Hybrid one-electron/many-electron methods for ionized states of molecular clusters

Zhang, Jinmei, Valeev, Edward F.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.67 MB

english, 2012

32

Interlocking Triplet Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation Dynamics †

Valeev, Edward F., Allen, Wesley D., Schaefer, Henry F., Császár, Attila G., East, Allan L. L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 166 KB

english, 2001

33

A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH + , and NH †

Temelso, Berhane, Valeev, Edward F., Sherrill, C. David

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 118 KB

english, 2004

34

The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation

Abrams, Micah L., Valeev, Edward F., Sherrill, C. David, Crawford, T. Daniel

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 50 KB

english, 2002

35

Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?

Hobson, Sandra L., Valeev, Edward F., Császár, Attila G., Stanton, John F.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 143 KB

english, 2009

36

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y

Ozer, Gungor, Valeev, Edward F., Quirk, Stephen, Hernandez, Rigoberto

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 2.79 MB

english, 2010

37

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

Torheyden, Martin, Valeev, Edward F.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 291 KB

english, 2008

38

Analysis of the errors in explicitly correlated electronic structure theory

May, Andrew J., Valeev, Edward, Polly, Robert, Manby, Frederick R.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 745 KB

english, 2005

39

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

Pavošević, Fabijan, Neese, Frank, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 426 KB

english, 2014

40

On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies

Valeev, Edward F., Allen, Wesley D., Hernandez, Rigoberto, Sherrill, C. David, Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 430 KB

english, 2003

41

Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation

Valeev, Edward F., Janssen, Curtis L.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 427 KB

english, 2004

42

The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation

Valeev, Edward F., Sherrill, C. David

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 306 KB

english, 2003

43

The second-order Mo̸ller–Plesset limit for the barrier to linearity of water

Valeev, Edward F., Allen, Wesley D., Schaefer, Henry F., Császár, Attila G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 282 KB

english, 2001

44

Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses

Tschumper, Gregory S., Leininger, Matthew L., Hoffman, Brian C., Valeev, Edward F., Schaefer, Henry F., Quack, Martin

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 351 KB

english, 2002

45

Scalar relativistic explicitly correlated R12 methods

Bischoff, Florian A., Valeev, Edward F., Klopper, Wim, Janssen, Curtis L.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 387 KB

english, 2010

46

Is F[sub 3][sup +] viable? A high-level ab initio comparison of F[sub 3][sup +] and Cl[sub 3][sup +]

Valeev, Edward F., Botee, Hozefa M., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 419 KB

english, 1998

47

Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid

Wesolowski, Steven S., Brinkmann, Nicole R., Valeev, Edward F., Schaefer, Henry F., Repasky, Matthew P., Jorgensen, William L.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 544 KB

english, 2002

48

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Willow, Soohaeng Yoo, Zhang, Jinmei, Valeev, Edward F., Hirata, So

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 359 KB

english, 2014

49

Higher-order explicitly correlated coupled-cluster methods

Shiozaki, Toru, Kamiya, Muneaki, Hirata, So, Valeev, Edward F.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 586 KB

english, 2009

50

[Annual Reports in Computational Chemistry] Volume 2 || Chapter 2 Explicitly Correlated Approaches for Electronic Structure Computations

Valeev, Edward F.

Year:

2006

Language:

english

File:

PDF, 165 KB

english, 2006