V. Staroverov

发表

Density‐Functional Approximations for Exchange and Correlation

V. Staroverov, 2012 .

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

G. Scuseria, J. Perdew, J. Tao, 2003 .

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

G. Scuseria, J. Perdew, J. Tao, 2003, Physical review letters.

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.

G. Scuseria, J. Perdew, A. Ruzsinszky, 2005, The Journal of chemical physics.

Exchange and correlation in open systems of fluctuating electron number

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2007 .

Hierarchy of model Kohn-Sham potentials for orbital-dependent functionals: a practical alternative to the optimized effective potential method.

V. Staroverov, I. G. Ryabinkin, Sviataslau V. Kohut, 2014, The Journal of chemical physics.

A germanium(II)-centered dication.

V. Staroverov, P. Rupar, P. Ragogna, 2007, Journal of the American Chemical Society.

Virial exchange energies from model exact-exchange potentials.

V. Staroverov, A. Gaiduk, 2008, The Journal of chemical physics.

Polymorphic transitions of diborane at sub- and near-megabar pressures

V. Staroverov, Yang Song, C. Murli, 2015, Scientific reports.

Electron distributions in radicals

E. Davidson, V. Staroverov, 2000 .

Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B69, 075102 (2004)]

G. Scuseria, J. Perdew, J. Tao, 2008 .

Monitoring and understanding the paraelectric-ferroelectric phase transition in the metal-organic framework [NH4 ][M(HCOO)3 ] by solid-state NMR spectroscopy.

V. Staroverov, Jun Xu, Yining Huang, 2015, Chemistry.

Optoelectronic Properties of Carbon-Bound Boron Difluoride Hydrazone Dimers.

V. Staroverov, J. Gilroy, Daniela Cappello, 2020, Chemistry.

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes.

G. Scuseria, J. Tao, R. Car, 2016, The Journal of chemical physics.

Efficient electrochemiluminescence of a readily accessible boron difluoride formazanate dye.

V. Staroverov, Mahdi Hesari, Z. Ding, 2015, Chemical communications.

Optimized effective potentials yielding Hartree-Fock energies and densities.

Viktor N Staroverov, Gustavo E Scuseria, Ernest R Davidson, 2006, The Journal of chemical physics.

Response to "Comment on 'Kohn-Sham exchange-correlation potentials from second-order reduced density matrices'" [J. Chem. Phys. 145, 037101 (2016)].

P. Ayers, V. Staroverov, I. G. Ryabinkin, 2016, The Journal of chemical physics.

A family of model Kohn-Sham potentials for exact exchange.

V. Staroverov, 2008, The Journal of chemical physics.

Local Exchange Potentials for Electronic Structure Calculations

E. Davidson, G. Scuseria, G. Stoltz, 2007, 0711.1818.

High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals

E. Davidson, G. Scuseria, J. Perdew, 2006 .

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

G. Scuseria, J. Perdew, J. Tao, 2003, Physical review letters.

The Cope rearrangement in theoretical retrospect

E. Davidson, V. Staroverov, 2001 .

Interelectron magnetic coupling in electrides with one-dimensional cavity-channel geometry.

V. Staroverov, I. G. Ryabinkin, 2011, Physical chemistry chemical physics : PCCP.

A strongly Lewis-acidic and fluorescent borenium cation supported by a tridentate formazanate ligand.

V. Staroverov, J. Gilroy, P. Boyle, 2021, Chemical communications.

Structurally tunable 3-cyanoformazanate boron difluoride dyes.

V. Staroverov, J. Gilroy, Stephanie M. Barbon, 2014, Chemistry.

Effect of Extended π Conjugation on the Spectroscopic and Electrochemical Properties of Boron Difluoride Formazanate Complexes.

V. Staroverov, J. Gilroy, Stephanie M. Barbon, 2015, The Journal of organic chemistry.

Self-interaction correction scheme for approximate Kohn-Sham potentials

V. Staroverov, A. Gaiduk, D. Mizzi, 2012 .

Improved electronic excitation energies from shape-corrected semilocal Kohn-Sham potentials.

V. Staroverov, D. Firaha, A. Gaiduk, 2012, Physical review letters.

Interpretation of SPM images of Langmuir–Blodgett films based on long-chain carboxylic acids

V. Staroverov, V. Agabekov, M. Gallyamov, 2000 .

Reconstruction of Exchange-Correlation Potentials from Their Matrix Representations.

V. Staroverov, Y. Oueis, 2022, Journal of chemical theory and computation.

Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.

Jianmin Tao, Viktor N Staroverov, Gustavo E Scuseria, 2004, The Journal of chemical physics.

Hydrogen-bond-supported dimeric boron complexes of potentially tetradentate β-diketiminate ligands.

V. Staroverov, J. Gilroy, P. Boyle, 2014, Dalton transactions.

Reactivity Studies of N-Heterocyclic Carbene Complexes of Germanium(II)†

V. Staroverov, P. Rupar, K. Baines, 2010 .

A Cryptand-Encapsulated Germanium(II) Dication

V. Staroverov, P. Rupar, K. Baines, 2008, Science.

Asymptotic behavior of the average local ionization energy in finite basis sets.

V. Staroverov, Amer M El-Samman, 2020, The Journal of chemical physics.

Average local ionization energy generalized to correlated wavefunctions.

V. Staroverov, I. G. Ryabinkin, 2014, The Journal of chemical physics.

Optoelectronic, Aggregation, and Redox Properties of Double-Rotor Boron Difluoride Hydrazone Dyes.

V. Staroverov, F. Lagugné-Labarthet, J. Gilroy, 2019, Chemistry.

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

X-ray Absorption Near-Edge Structure Spectroscopy of a Stable 6-Oxoverdazyl Radical and Its Diamagnetic Precursor.

V. Staroverov, T. Sham, Zhiqiang Wang, 2018, The journal of physical chemistry. A.

Oxoborane Formation Turns on Formazanate-Based Photoluminescence.

V. Staroverov, J. Gilroy, R. Maar, 2019, Chemistry.

The Cope rearrangement in theoretical retrospect

Ernest R. Davidson, E. Davidson, V. Staroverov, 2001 .

Formazanate Complexes of Hypervalent Group 14 Elements as Precursors to Electronically Stabilized Radicals.

V. Staroverov, J. Gilroy, R. Maar, 2018, Angewandte Chemie.

Structural Tuning of Boron Difluoride Formazanate Electrochemiluminescence Mediated by Tri-n-propylamine

V. Staroverov, Mahdi Hesari, Z. Ding, 2018 .

Structurally Diverse Boron-Nitrogen Heterocycles from an N2 O23- Formazanate Ligand.

V. Staroverov, J. Gilroy, Stephanie M. Barbon, 2017, Angewandte Chemie.

Distribution of effectively unpaired electrons

Ernest R. Davidson, E. Davidson, V. Staroverov, 2000 .

Photodissociation of the geometric isomers of 1,2-dibromoethylene.

V. Staroverov, R. Lipson, W. Shi, 2009, The Journal of chemical physics.

What is the Accuracy Limit of Adiabatic Linear-Response TDDFT Using Exact Exchange-Correlation Potentials and Approximate Kernels?

V. Staroverov, Egor Ospadov, Jaspreet Kaur, 2019, Journal of chemical theory and computation.

Do fractionally incremented nuclear charges improve time-dependent density functional theory excitation energies as reliably as fractional orbital populations?

V. Staroverov, D. N. Komsa, 2017, Theoretical Chemistry Accounts.

Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

V. Staroverov, Sviataslau V. Kohut, 2013, The Journal of chemical physics.

How to tell when a model Kohn-Sham potential is not a functional derivative.

V. Staroverov, A. Gaiduk, 2009, The Journal of chemical physics.

Progress in the development of exchange-correlation functionals

G. Scuseria, V. Staroverov, 2005 .

Tests of a ladder of density functionals for bulk solids and surfaces

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2004 .

Aluminum Complexes of N2O23- Formazanate Ligands Supported by Phosphine Oxide Donors.

V. Staroverov, Ruizhong Zhang, Z. Ding, 2017, Inorganic chemistry.

Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential

J. Perdew, J. Tao, V. Staroverov, 2018, Proceedings of the National Academy of Sciences.

Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method

Gustavo E. Scuseria, G. Scuseria, V. Staroverov, 2002 .

Ab initio Compton maps of small molecules

E. Davidson, V. Staroverov, 2001 .

Band Gap Reduction in ZnO and ZnS by Creating Layered ZnO/ZnS Heterostructures.

V. Staroverov, Amin Torabi, 2015, The journal of physical chemistry letters.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Assessment of simple exchange-correlation energy functionals of the one-particle density matrix

G. Scuseria, V. Staroverov, 2002 .

First Ionization Energy as the Asymptotic Limit of the Average Local Electron Energy.

V. Staroverov, Egor Ospadov, Amer M El-Samman, 2020, Journal of chemical theory and computation.

Contracted Schrödinger equation and Kohn–Sham effective potentials

V. Staroverov, 2019 .

Generalized average local ionization energy and its representations in terms of Dyson and energy orbitals.

V. Staroverov, Sviataslau V. Kohut, Rogelio Cuevas-Saavedra, 2016, The Journal of chemical physics.

Origin of the step structure of molecular exchange-correlation potentials.

V. Staroverov, Sviataslau V. Kohut, Alexander M. Polgar, 2016, Physical chemistry chemical physics : PCCP.

Exact expressions for the Kohn–Sham exchange-correlation potential in terms of wave-function-based quantities

V. Staroverov, Rogelio Cuevas-Saavedra, 2016 .

Kohn-Sham exchange-correlation potentials from second-order reduced density matrices.

P. Ayers, V. Staroverov, Rogelio Cuevas-Saavedra, 2015, The Journal of chemical physics.

Accurate explicitly correlated wave functions for two electrons in a square.

V. Staroverov, I. G. Ryabinkin, 2011, The Journal of chemical physics.

Construction of Fermi Potentials from Electronic Wave Functions.

V. Staroverov, Egor Ospadov, 2018, Journal of chemical theory and computation.

Improved method for generating exchange-correlation potentials from electronic wave functions.

V. Staroverov, I. G. Ryabinkin, Egor Ospadov, 2017, The Journal of chemical physics.

Self-consistent effective local potentials.

E. Davidson, G. Scuseria, V. Staroverov, 2007, The Journal of chemical physics.

The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques.

E. Davidson, G. Scuseria, G. Stoltz, 2007, The Journal of chemical physics.

Effective local potentials for excited states.

V. Staroverov, V. Glushkov, 2010, The Journal of chemical physics.

Assessment of a density functional with full exact exchange and balanced non-locality of correlation

Benjamin G. Janesko, G. Scuseria, J. Perdew, 2009 .

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2008, 0808.2523.

Exact-exchange energy density in the gauge of a semilocal density functional approximation

G. Scuseria, J. Perdew, J. Tao, 2007, 0710.3354.

Erratum: Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional (Philosophical Magazine 87:7 (1017-1084))

G. Scuseria, J. Perdew, A. Ruzsinszky, 2008 .

Meta-generalized gradient approximation: non-empirical construction and performance of a density functional

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007 .

Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals

E. Davidson, G. Scuseria, J. Perdew, 2004 .

A density functional method for degenerate spin-multiplet components

E. Davidson, V. Staroverov, 2001 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials.

V. Staroverov, D. N. Komsa, 2016, Journal of chemical theory and computation.

Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2004 .

Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem.

V. Staroverov, I. G. Ryabinkin, 2012, The Journal of chemical physics.

Effective local potentials for orbital-dependent density functionals.

Viktor N Staroverov, Gustavo E Scuseria, Ernest R Davidson, 2006, The Journal of chemical physics.

Exchange and correlation in open systems of fluctuating electron number

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007, cond-mat/0702283.

Using Density Functional Theory for Testing the Robustness of Mobile-Proton Molecular Dynamics Simulations on Electrosprayed Ions: Structural Implications for Gaseous Proteins.

V. Staroverov, L. Konermann, Conrad C Moore, 2023, The journal of physical chemistry. B.

Complete-active-space extended Koopmans theorem method.

J. V. Ortiz, E. Davidson, V. Staroverov, 2021, The Journal of chemical physics.

Unified construction of Fermi, Pauli and exchange-correlation potentials

V. Staroverov, Egor Ospadov, 2019, State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More.

Exact exchange-correlation potentials of singlet two-electron systems.

V. Staroverov, I. G. Ryabinkin, Egor Ospadov, 2017, The Journal of chemical physics.

Exact relations between the electron density and external potential for systems of interacting and noninteracting electrons

V. Staroverov, I. G. Ryabinkin, 2013 .

Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces

G. Scuseria, J. Tao, R. Car, 2016, 1607.05252.

Charge densities for singlet and triplet electron pairs

E. Davidson, V. Staroverov, 2000 .

Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials.

V. Staroverov, I. G. Ryabinkin, Sviataslau V. Kohut, 2015, Physical review letters.

Accurate and efficient approximation to the optimized effective potential for exchange.

Ilya G Ryabinkin, Alexei A Kananenka, Viktor N Staroverov, 2013, Physical review letters.

Is the Hydrogen Bond in Water Dimer and Ice Covalent

Ernest R. Davidson, Tapan K. Ghanty, E. Davidson, 2000 .

A generalized gradient approximation for exchange derived from the model potential of van Leeuwen and Baerends.

V. Staroverov, A. Gaiduk, 2012, The Journal of chemical physics.

Communication: Explicit construction of functional derivatives in potential-driven density-functional theory.

V. Staroverov, A. Gaiduk, 2010, The Journal of chemical physics.

Pressure-Induced Polymorphic Transformations of Ethylenediamine Bisborane

V. Staroverov, Yang Song, Rongfeng Guan, 2021, The Journal of Physical Chemistry C.

Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations.

V. Staroverov, I. G. Ryabinkin, A. Gaiduk, 2013, The Journal of chemical physics.

The reduced model space method in multireference second-order perturbation theory

E. Davidson, V. Staroverov, 1998 .

Searching for stable fullerenes in space with computational chemistry

E. Peeters, J. Cami, V. Staroverov, 2019, Monthly Notices of the Royal Astronomical Society.

Noninteracting v-Representable Subspaces of Orbitals in the Kohn-Sham Method.

V. Staroverov, 2022, The journal of physical chemistry letters.

Local Potentials Reconstructed within Linearly Independent Product Basis Sets of Increasing Size.

V. Staroverov, Georgii N. Sizov, Yan Oueis, 2023, The journal of physical chemistry. A.

Hydrogen-bond-supported dimeric boron complexes of potentially tetradentate β-diketiminate ligands.

V. Staroverov, J. Gilroy, P. Boyle, 2014, Dalton transactions.

Formazanate Complexes of Hypervalent Group 14 Elements as Precursors to Electronically Stabilized Radicals.

V. Staroverov, J. Gilroy, R. Maar, 2018, Angewandte Chemie.

Structurally Diverse Boron-Nitrogen Heterocycles from an N2 O23- Formazanate Ligand.

V. Staroverov, J. Gilroy, Stephanie M. Barbon, 2017, Angewandte Chemie.

Effects of Dispersion Corrections and Nonlocality on Density Functional Predictions of Pressure-Induced Polymorphic Transitions of Crystalline Diborane

V. Staroverov, D. N. Komsa, Angela M. Murcia Rios, 2018, The Journal of Physical Chemistry C.

Erratum

G. Scuseria, J. Perdew, A. Ruzsinszky, 2008 .

Meta-generalized gradient approximation: non-empirical construction and performance of a density functional

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007 .