Partition-DFT on the water dimer

Gómez, Sara; Nafziger, Jonathan; Restrepo, Albeiro; Wasserman, Adam

doi:10.1063/1.4976306

Title: Partition-DFT on the water dimer

Abstract

As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium C_s-character to C_2h-character as the distance between the two oxygen atoms of the dimer decreases below R_O–O~2.5 Å. For a range of R_O–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique monomer densities that sum to the correct dimer densities while minimizing the sum of the monomer energies. We calculate the work involved in deforming the isolated monomer densities and find that it is slightly larger for the Cs geometry for all R_O–O. Finally, we discuss how the PDFT densities and the corresponding partition potentials support the orbital-interaction picture of hydrogen-bond formation.

Authors:

Gómez, Sara ^[1]; Nafziger, Jonathan ^[2]; Restrepo, Albeiro ^[1]; Wasserman, Adam ^[3]

Univ. de Antioquia UdeA, Medellín (Colombia). Inst. de Química
Purdue Univ., West Lafayette, IN (United States). Dept. of Chemistry
Purdue Univ., West Lafayette, IN (United States). Dept. of Chemistry, and Dept. of Physics and Astronomy

Publication Date:: Tue Feb 21 00:00:00 EST 2017

Research Org.:: Univ. of California, Riverside, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1535298

Grant/Contract Number:: SC0005291; FG02-10ER16191

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 146; Journal Issue: 7; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats


                    Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, and Wasserman, Adam. Partition-DFT on the water dimer.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4976306.

Copy to clipboard


                    Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, & Wasserman, Adam. Partition-DFT on the water dimer.  United States.  https://doi.org/10.1063/1.4976306

Copy to clipboard


                    Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, and Wasserman, Adam. Tue .  
"Partition-DFT on the water dimer".  United States.  https://doi.org/10.1063/1.4976306.  https://www.osti.gov/servlets/purl/1535298.

Copy to clipboard


                    
@article{osti_1535298,

  title        = {Partition-DFT on the water dimer},

  author       = {Gómez, Sara and Nafziger, Jonathan and Restrepo, Albeiro and Wasserman, Adam},

  abstractNote = {As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O~2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique monomer densities that sum to the correct dimer densities while minimizing the sum of the monomer energies. We calculate the work involved in deforming the isolated monomer densities and find that it is slightly larger for the Cs geometry for all RO–O. Finally, we discuss how the PDFT densities and the corresponding partition potentials support the orbital-interaction picture of hydrogen-bond formation.},

  doi          = {10.1063/1.4976306},

  journal      = {Journal of Chemical Physics},

  number       = 7,

  volume       = 146,

  place        = {United States},

  year         = {Tue Feb 21 00:00:00 EST 2017},

  month        = {Tue Feb 21 00:00:00 EST 2017}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1063/1.4976306

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 21 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Studies of molecular association in H ₂ O and D ₂ O vapors by measurement of thermal conductivity
journal, September 1979

Curtiss, L. A.; Frurip, D. J.; Blander, M.
The Journal of Chemical Physics, Vol. 71, Issue 6
DOI: 10.1063/1.438628

Density-Based Partitioning Methods for Ground-State Molecular Calculations
journal, July 2014

Nafziger, Jonathan; Wasserman, Adam
The Journal of Physical Chemistry A, Vol. 118, Issue 36
DOI: 10.1021/jp504058s

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
journal, April 2010

Fux, Samuel; Jacob, Christoph R.; Neugebauer, Johannes
The Journal of Chemical Physics, Vol. 132, Issue 16
DOI: 10.1063/1.3376251

Quantum mechanical embedding theory based on a unique embedding potential
journal, April 2011

Huang, Chen; Pavone, Michele; Carter, Emily A.
The Journal of Chemical Physics, Vol. 134, Issue 15
DOI: 10.1063/1.3577516

Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface
journal, January 2002

Burnham, Christian J.; Xantheas, Sotiris S.
The Journal of Chemical Physics, Vol. 116, Issue 4
DOI: 10.1063/1.1423940

Structural Studies of the Water Hexamer
journal, July 2010

Hincapié, Gina; Acelas, Nancy; Castaño, Marcela
The Journal of Physical Chemistry A, Vol. 114, Issue 29
DOI: 10.1021/jp103683m

Structures, energies, and bonding in the water heptamer
journal, July 2013

Acelas, Nancy; Hincapié, Gina; Guerra, Doris
The Journal of Chemical Physics, Vol. 139, Issue 4
DOI: 10.1063/1.4816371

Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds
journal, January 2017

Nafziger, Jonathan; Jiang, Kaili; Wasserman, Adam
Journal of Chemical Theory and Computation, Vol. 13, Issue 2
DOI: 10.1021/acs.jctc.6b01050

Structural studies of the water tetramer
journal, January 2008

Pérez, Jhon F.; Hadad, C. Z.; Restrepo, Albeiro
International Journal of Quantum Chemistry, Vol. 108, Issue 10
DOI: 10.1002/qua.21615

Molecular interactions in the microsolvation of dimethylphosphate
journal, August 2015

Rojas-Valencia, Natalia; Ibargüen, César; Restrepo, Albeiro
Chemical Physics Letters, Vol. 635
DOI: 10.1016/j.cplett.2015.06.064

Water clusters: Untangling the mysteries of the liquid, one molecule at a time
journal, September 2001

Keutsch, F. N.; Saykally, R. J.
Proceedings of the National Academy of Sciences, Vol. 98, Issue 19
DOI: 10.1073/pnas.191266498

On the Foundations of Chemical Reactivity Theory
journal, March 2007

Cohen, Morrel H.; Wasserman, Adam
The Journal of Physical Chemistry A, Vol. 111, Issue 11
DOI: 10.1021/jp066449h

Fragment occupations in partition density functional theory
journal, January 2012

Tang, Rougang; Nafziger, Jonathan; Wasserman, Adam
Physical Chemistry Chemical Physics, Vol. 14, Issue 21
DOI: 10.1039/c2cp23994a

Partially deuterated water dimers: Microwave spectra and structure
journal, May 1980

Odutola, J. A.; Dyke, T. R.
The Journal of Chemical Physics, Vol. 72, Issue 9
DOI: 10.1063/1.439795

Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules
journal, January 1996

Wesolowski, Tomasz Adam; Weber, Jacques
Chemical Physics Letters, Vol. 248, Issue 1-2
DOI: 10.1016/0009-2614(95)01281-8

Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer
journal, December 2003

Bartha, F.; Kapuy, O.; Kozmutza, C.
Journal of Molecular Structure: THEOCHEM, Vol. 666-667
DOI: 10.1016/j.theochem.2003.08.020

Transition structures for the interchange of hydrogen atoms within the water dimer
journal, January 1990

Smith, Brian J.; Swanton, David J.; Pople, John A.
The Journal of Chemical Physics, Vol. 92, Issue 2
DOI: 10.1063/1.458133

Partition density-functional theory
journal, August 2010

Elliott, Peter; Burke, Kieron; Cohen, Morrel H.
Physical Review A, Vol. 82, Issue 2
DOI: 10.1103/physreva.82.024501

A Chemist's Guide to Density Functional Theory
book, July 2001

Koch, Wolfram; Holthausen, Max C.
DOI: 10.1002/3527600043

Very weak interactions: structures, energies and bonding in the tetramers and pentamers of hydrogen sulfide
journal, January 2014

Ibargüen, César; Guerra, Doris; Hadad, C. Z.
RSC Adv., Vol. 4, Issue 102
DOI: 10.1039/c4ra09430a

Subsystem density-functional theory: Subsystem density-functional theory
journal, July 2014

Jacob, Christoph R.; Neugebauer, Johannes
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 4
DOI: 10.1002/wcms.1175

The Importance of Being Inconsistent
journal, May 2017

Wasserman, Adam; Nafziger, Jonathan; Jiang, Kaili
Annual Review of Physical Chemistry, Vol. 68, Issue 1
DOI: 10.1146/annurev-physchem-052516-044957

Partition Theory: A Very Simple Illustration ^†
journal, December 2007

Cohen, Morrel H.; Wasserman, Adam; Burke, Kieron
The Journal of Physical Chemistry A, Vol. 111, Issue 49
DOI: 10.1021/jp0743370

Intermolecular potential functions and the properties of water
journal, January 1982

Reimers, J. R.; Watts, R. O.; Klein, M. L.
Chemical Physics, Vol. 64, Issue 1
DOI: 10.1016/0301-0104(82)85006-4

Molecular binding energies from partition density functional theory
journal, December 2011

Nafziger, Jonathan; Wu, Qin; Wasserman, Adam
The Journal of Chemical Physics, Vol. 135, Issue 23
DOI: 10.1063/1.3667198

The structure of water dimer from molecular beam electric resonance spectroscopy
journal, January 1977

Dyke, Thomas R.; Mack, Kenneth M.; Muenter, J. S.
The Journal of Chemical Physics, Vol. 66, Issue 2
DOI: 10.1063/1.433969

Embedded density functional theory for covalently bonded and strongly interacting subsystems
journal, April 2011

Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.
The Journal of Chemical Physics, Vol. 134, Issue 16
DOI: 10.1063/1.3582913

Fragment-based treatment of delocalization and static correlation errors in density-functional theory
journal, December 2015

Nafziger, Jonathan; Wasserman, Adam
The Journal of Chemical Physics, Vol. 143, Issue 23
DOI: 10.1063/1.4937771

On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
journal, April 2006

Cohen, Morrel H.; Wasserman, Adam
Journal of Statistical Physics, Vol. 125, Issue 5-6
DOI: 10.1007/s10955-006-9031-0

The Water Dipole Moment in Water Clusters
journal, February 1997

Gregory, J. K.
Science, Vol. 275, Issue 5301
DOI: 10.1126/science.275.5301.814

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Valiev, M.; Bylaska, E. J.; Govind, N.
Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
DOI: 10.1016/j.cpc.2010.04.018

Microwave spectral tables II. Triatomic molecules
journal, October 1978

Lovas, Frank J.
Journal of Physical and Chemical Reference Data, Vol. 7, Issue 4
DOI: 10.1063/1.555588

Natural bond orbital analysis of near‐Hartree–Fock water dimer
journal, March 1983

Reed, Alan E.; Weinhold, Frank
The Journal of Chemical Physics, Vol. 78, Issue 6
DOI: 10.1063/1.445134

The water dimer I: Experimental characterization
journal, July 2015

Mukhopadhyay, Anamika; Cole, William T. S.; Saykally, Richard J.
Chemical Physics Letters, Vol. 633
DOI: 10.1016/j.cplett.2015.04.016

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models
journal, October 1997

Halkier, Asger; Koch, Henrik; Jørgensen, Poul
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
DOI: 10.1007/s002140050248

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988

Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank
Chemical Reviews, Vol. 88, Issue 6
DOI: 10.1021/cr00088a005

Structural studies of the water pentamer
journal, May 2011

Ramírez, Frank; Hadad, C. Z.; Guerra, Doris
Chemical Physics Letters, Vol. 507, Issue 4-6
DOI: 10.1016/j.cplett.2011.03.084

Works referencing / citing this record:

Partition potential for hydrogen bonding in formic acid dimers
journal, October 2018

Gómez, Sara; Oueis, Yan; Restrepo, Albeiro
International Journal of Quantum Chemistry, Vol. 119, Issue 4
DOI: 10.1002/qua.25814

Fe ³⁺ chelating quinoline–hydrazone hybrids with proven cytotoxicity, leishmanicidal, and trypanocidal activities
journal, January 2018

Coa, Juan Carlos; Cardona-Galeano, Wilson; Restrepo, Albeiro
Physical Chemistry Chemical Physics, Vol. 20, Issue 31
DOI: 10.1039/c8cp04174a

Antioxidant activity of curcuminoids
journal, January 2019

Llano, Sandra; Gómez, Sara; Londoño, Julián
Physical Chemistry Chemical Physics, Vol. 21, Issue 7
DOI: 10.1039/c8cp06708b

Similar Records in DOE PAGES and OSTI.GOV collections:

Non-additive non-interacting kinetic energy of rare gas dimers

Journal Article Jiang, Kaili ; Nafziger, Jonathan ; Wasserman, Adam - Journal of Chemical Physics

We show approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham calculations. However, within most fragment-based formalisms, there is no unique exact NAKE, making it difficult to develop general, robust approximations for it. When adjustments are made to the embedding formalisms to guarantee uniqueness, approximate functionals may be more meaningfully compared to the exact unique NAKE. We use numerically accurate inversions to study the exact NAKE of several rare-gas dimers within partition density functional theory, a method thatmore »« less
Cited by 5
https://doi.org/10.1063/1.5016308

Full Text Available
A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

Journal Article Herman, Kristina M. ; Apra, Edoardo ; Xantheas, Sotiris S. - Physical Chemistry Chemical Physics. PCCP

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C_2h), minimum) and CH∙∙∙π (T-shaped or T(C_2v), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol^-1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol^-1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to themore »« less
https://doi.org/10.1039/d2cp04335a

Full Text Available
Dimeric aggregates of five-coordinated methyl(phthalocyaninato)Rh(III) : {sup 1}H NMR evidence for the formation of two discrete dimers with linear and non-linear C-Rh-Rh-C linkage.

Journal Article Chen, M J ; Rathke, J W ; Chemical Engineering - J. Porphyrins Phthalocyanines

The {sup 1}H NMR spectra of the five-coordinated rhodium phthalocyanine complex Me(RPc)Rh(III) (1, RPc = dianion of 1,4,8,11,15,18,22,25-octa-n-pentylphthalocyanine) in toluene indicate that it exists as a discrete monomer at low concentrations. The complex forms a dimer aggregate reversibly in the concentration range of 2.6-10.2 mM at -90 < T < 22 {sup o}C. The dimerization constants at -60, -80, and -90 {sup o}C are 2.0 x 10{sup 2}, 5.7 x 10{sup 2}, and 1.0 x 10{sup 3} M{sup 01}, respectively. In chloroform, aggregation of the complex occurs at {approx}0.3 mM, reflecting the lower solvating power of chloroform for this complex.more »« less
https://doi.org/10.1002/jpp.359
Microscopic dynamics of AC{sub 60} compounds in the plastic, polymer, and dimer phases investigated by inelastic neutron scattering

Journal Article Schober, H ; Toelle, A ; Renker, B ; ... - Physical Review, B: Condensed Matter

We present inelastic neutron-scattering results for AC{sub 60} (A=K,Rb,Cs) compounds. The spectra of the high-temperature fcc phases strongly resemble the ones of pristine C{sub 60} in the plastic phase. At equal temperatures we find identical rotational diffusion constants for pristine C{sub 60} and Rb{sub 1}C{sub 60} (D{sub r}=2.4 10{sup 10} s{sup {minus}1} at 400 K). The changes taking place in the inelastic part of the spectra on cooling AC{sub 60} indicate the formation of strong intermolecular bonds. The buildup of intensities in the gap region separating internal and external vibrations in pure C{sub 60} is the most prominent signature ofmore »« less
https://doi.org/10.1103/PhysRevB.56.5937
Ab initio study of the CO/sub 2/ dimer and the CO/sub 2/ ion complexes (CO/sub 2/)/sub 2//sup +/ and (CO/sub 2/)/sub 3//sup +/

Journal Article Illies, A J ; McKee, M L ; Schlegel, H B - J. Phys. Chem.; (United States)

Ab initio calculations were performed at several levels for neutral CO/sub 2/, CO/sub 2/ dimer, and the cations (CO/sub 2/)/sub 2//sup +/ and (CO/sub 2/)/sub 3//sup +/. At the highest level, a CO/sub 2/ neutral dimer of C/sub 2h/ symmetry (staggered side-by-side) is bound by 1.3 kcal/mol, which is 0.2 kcal/mol more stable than a T-shaped dimer (C/sub 2v/ symmetry). The dissociation energy of a (CO/sub 2/)/sub 2//sup +/ complex of C/sub 2h/ symmetry is calculated to be 16.2 kcal/mol which is 4.4 kcal/mol greater than the dissociation energy of the T-shaped (CO/sub 2/)/sub 2//sup +/ complex. Due to amore »« less
https://doi.org/10.1021/j100297a007

Similar Records

Title: Partition-DFT on the water dimer

Abstract

Citation Formats

Studies of molecular association in H 2 O and D 2 O vapors by measurement of thermal conductivity journal, September 1979

Density-Based Partitioning Methods for Ground-State Molecular Calculations journal, July 2014

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds journal, April 2010

Quantum mechanical embedding theory based on a unique embedding potential journal, April 2011

Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface journal, January 2002

Structural Studies of the Water Hexamer journal, July 2010

Structures, energies, and bonding in the water heptamer journal, July 2013

Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds journal, January 2017

Structural studies of the water tetramer journal, January 2008

Molecular interactions in the microsolvation of dimethylphosphate journal, August 2015

Water clusters: Untangling the mysteries of the liquid, one molecule at a time journal, September 2001

On the Foundations of Chemical Reactivity Theory journal, March 2007

Fragment occupations in partition density functional theory journal, January 2012

Partially deuterated water dimers: Microwave spectra and structure journal, May 1980

Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules journal, January 1996

Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer journal, December 2003

Transition structures for the interchange of hydrogen atoms within the water dimer journal, January 1990

Partition density-functional theory journal, August 2010

A Chemist's Guide to Density Functional Theory book, July 2001

Very weak interactions: structures, energies and bonding in the tetramers and pentamers of hydrogen sulfide journal, January 2014

Subsystem density-functional theory: Subsystem density-functional theory journal, July 2014

The Importance of Being Inconsistent journal, May 2017

Partition Theory: A Very Simple Illustration † journal, December 2007

Intermolecular potential functions and the properties of water journal, January 1982

Molecular binding energies from partition density functional theory journal, December 2011

The structure of water dimer from molecular beam electric resonance spectroscopy journal, January 1977

Embedded density functional theory for covalently bonded and strongly interacting subsystems journal, April 2011

Fragment-based treatment of delocalization and static correlation errors in density-functional theory journal, December 2015

On Hardness and Electronegativity Equalization in Chemical Reactivity Theory journal, April 2006

The Water Dipole Moment in Water Clusters journal, February 1997

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal, September 2010

Microwave spectral tables II. Triatomic molecules journal, October 1978

Natural bond orbital analysis of near‐Hartree–Fock water dimer journal, March 1983

The water dimer I: Experimental characterization journal, July 2015

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models journal, October 1997

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint journal, September 1988

Structural studies of the water pentamer journal, May 2011

Partition potential for hydrogen bonding in formic acid dimers journal, October 2018

Fe 3+ chelating quinoline–hydrazone hybrids with proven cytotoxicity, leishmanicidal, and trypanocidal activities journal, January 2018

Antioxidant activity of curcuminoids journal, January 2019

Studies of molecular association in H ₂ O and D ₂ O vapors by measurement of thermal conductivity
journal, September 1979

Density-Based Partitioning Methods for Ground-State Molecular Calculations
journal, July 2014

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
journal, April 2010

Quantum mechanical embedding theory based on a unique embedding potential
journal, April 2011

Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface
journal, January 2002

Structural Studies of the Water Hexamer
journal, July 2010

Structures, energies, and bonding in the water heptamer
journal, July 2013

Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds
journal, January 2017

Structural studies of the water tetramer
journal, January 2008

Molecular interactions in the microsolvation of dimethylphosphate
journal, August 2015

Water clusters: Untangling the mysteries of the liquid, one molecule at a time
journal, September 2001

On the Foundations of Chemical Reactivity Theory
journal, March 2007

Fragment occupations in partition density functional theory
journal, January 2012

Partially deuterated water dimers: Microwave spectra and structure
journal, May 1980

Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules
journal, January 1996

Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer
journal, December 2003

Transition structures for the interchange of hydrogen atoms within the water dimer
journal, January 1990

Partition density-functional theory
journal, August 2010

A Chemist's Guide to Density Functional Theory
book, July 2001

Very weak interactions: structures, energies and bonding in the tetramers and pentamers of hydrogen sulfide
journal, January 2014

Subsystem density-functional theory: Subsystem density-functional theory
journal, July 2014

The Importance of Being Inconsistent
journal, May 2017

Partition Theory: A Very Simple Illustration ^†
journal, December 2007

Intermolecular potential functions and the properties of water
journal, January 1982

Molecular binding energies from partition density functional theory
journal, December 2011

The structure of water dimer from molecular beam electric resonance spectroscopy
journal, January 1977

Embedded density functional theory for covalently bonded and strongly interacting subsystems
journal, April 2011

Fragment-based treatment of delocalization and static correlation errors in density-functional theory
journal, December 2015

On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
journal, April 2006

The Water Dipole Moment in Water Clusters
journal, February 1997

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Microwave spectral tables II. Triatomic molecules
journal, October 1978

Natural bond orbital analysis of near‐Hartree–Fock water dimer
journal, March 1983

The water dimer I: Experimental characterization
journal, July 2015

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models
journal, October 1997

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988

Structural studies of the water pentamer
journal, May 2011

Partition potential for hydrogen bonding in formic acid dimers
journal, October 2018

Fe ³⁺ chelating quinoline–hydrazone hybrids with proven cytotoxicity, leishmanicidal, and trypanocidal activities
journal, January 2018

Antioxidant activity of curcuminoids
journal, January 2019