Y. Khait

发表

Search for stationary points of arbitrary index by augmented Hessian method

A. I. Panin, Y. Khait, A. S. Aver'yanov, 1995 .

GVVPT2 energy gradient using a Lagrangian formulation.

M. Hoffmann, Y. Khait, D. Theis, 2011, The Journal of chemical physics.

AB INITIO INVESTIGATION OF THE CO4 AND CO2N2 MOLECULES AS POSSIBLE HIGH-ENERGY METASTABLE SPECIES

Y. Khait, A. S. Aver'yanov, Y. Puzanov, 1996 .

Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory

Timothy J. Dudley, M. Hoffmann, Y. Khait, 2003 .

Theoretical study of the photodissociation of Li(2)+ in one-color intense laser fields.

M. Hoffmann, Y. Khait, W. Jiang, 2011, The Journal of chemical physics.

Theoretical study of electronic states of N22+in an intense radiation field.

M. Hoffmann, Y. Khait, W. Jiang, 2007, The Journal of chemical physics.

Multireference configuration interaction based electronic Floquet states for molecules in an intense radiation field: theory and application to Li(2)+.

Timothy J. Dudley, M. Hoffmann, Y. Khait, 2005, The Journal of chemical physics.

Table‐CI with macroconfiguration approach for describing electronic states of molecules in intense radiation fields

M. Hoffmann, Y. Khait, 2005 .

Possible use of genealogical spin‐adapted functions in the table‐CI method

M. Hoffmann, Y. Khait, 2001 .

Search for stationary points on multidimensional surfaces

Y. Khait, Y. Puzanov, 1997 .

A SELF-CONSISTENT QUASIDEGENERATE COUPLED-CLUSTER THEORY

M. Hoffmann, Y. Khait, 1999 .

Low-lying electronic states of difluorodioxirane

M. Hoffmann, Y. Khait, Jie Song, 2003 .

Lagrangian approach for geometrical derivatives and nonadiabatic coupling terms in MRCISD

M. Hoffmann, Y. Khait, D. Theis, 2010 .

Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory

M. Hoffmann, Y. Khait, S. Pal, 2010 .

MRCISD and GVVPT3 study of the low-lying electronic states of NO−

M. Hoffmann, Y. Khait, W. Jiang, 2009 .

Nonadiabatic coupling terms for the GVVPT2 variant of multireference perturbation theory

M. Hoffmann, Y. Khait, D. Theis, 2012 .

GVVPT2 multireference perturbation theory description of diatomic scandium, chromium, and manganese.

M. Hoffmann, Y. Khait, D. Theis, 2012, The journal of physical chemistry. A.

Nonempirical calculations of low-lying states of LiN

Y. Khait, V. I. Baranovskii, 1982 .

Hamiltonian Matrix Elements for the Table-CI Method Using Genealogical Configuration State Functions

M. Hoffmann, Y. Khait, 2002 .

A Theoretical Study of Substituted Dioxiranes: Difluorodioxirane, Fluorofluoroxydioxirane, (Fluoroimino)dioxirane, and Hydrazodioxirane

M. Hoffmann, Y. Khait, Jie Song, 1999 .

GVVPT2 multireference perturbation theory study of selenium oxides

M. Hoffmann, Y. Khait, D. Theis, 2013 .

On the Orthogonality of Orbitals in Subsystem Kohn–Sham Density Functional Theory

M. Hoffmann, Y. Khait, 2012 .

Embedding theory for excited states.

Mark R Hoffmann, M. Hoffmann, Y. Khait, 2010, The Journal of chemical physics.

Analytic derivative methods for evaluating nonadiabatic coupling matrix elements within the SC-QDPT method

M. Hoffmann, Y. Khait, 1999 .

Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality.

M. Hoffmann, Y. Khait, Patrick K. Tamukong, 2017, The journal of physical chemistry. A.

A self-consistent version of quasidegenerate perturbation theory

M. Hoffmann, Y. Khait, 1998 .

Nonempirical studies of the lowest electronic states of the TiF molecule using the self-consistent field method in the full active space

Y. Khait, A. S. Aver'yanov, 1991 .

Multireference generalized Van Vleck perturbation theory (GVVPT2) study of the NCO + HCNO reaction: insight into intermediates.

M. Hoffmann, Y. Khait, Y. E. B. Mbote, 2010, The journal of physical chemistry. A.

On the inclusion of triple and quadruple electron excitations into MRCISD for multiple states

M. Hoffmann, Y. Khait, W. Jiang, 2010 .

Perturbative triple and quadruple excitation corrections to MRCISD

M. Hoffmann, Y. Khait, Jie Song, 2003 .

Explication and revision of generalized Van Vleck perturbation theory for molecular electronic structure

M. Hoffmann, Y. Khait, Jie Song, 2002 .

CASSCF optimization problem for a group of excited states

A. I. Panin, Y. Khait, 1992 .

Use of a dynamic shift scheme for the levels of Brillouin states in the super-CI method

Y. Khait, A. S. Aver'yanov, 1990 .

Structure of MCSCF electronic energy domain

Andrej I. Panin, Yu. G. Khait, N. N. Gorinchoy, 1986 .

High-level ab initio calculations on the NiO2 system

M. Hoffmann, K. Kowalski, Y. Khait, 2006 .

Difluorophosphaazirine and other CF2NP isomers

M. Hoffmann, R. Pandey, Y. Khait, 2001 .

Density differences in embedding theory with external orbital orthogonality.

Mark R Hoffmann, M. Hoffmann, Y. Khait, 2014, The journal of physical chemistry. A.

Third-order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation

M. Hoffmann, Y. Khait, W. Jiang, 2009 .

Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C2

M. Hoffmann, Y. Khait, W. Jiang, 2006 .

Macroconfigurations in molecular electronic structure theory

M. Hoffmann, Y. Khait, Jie Song, 2004 .

Second-order generalized Van Vleck perturbation theory calculations of potential energy curves for the dissociation of the C–H bond in methane

M. Hoffmann, Y. Khait, A. Azenkeng, 2007 .

Multireference spin-adapted variant of density functional theory.

M. Hoffmann, Y. Khait, 2004, The Journal of chemical physics.

Configuration-driven unitary group approach for generalized Van Vleck variant multireference perturbation theory.

M. Hoffmann, Y. Khait, W. Jiang, 2009, The journal of physical chemistry. A.

Generalized van Vleck perturbation theory (GVVPT2) study of the excited states of benzene and the azabenzenes.

M. Hoffmann, Y. Khait, Alexander Gaenko, 2008, Journal of Physical Chemistry A.

Nonempirical calculation of the potential curves of linear molecules. Low-lying states of BN

Y. Khait, V. I. Baranovskiĭ, 1980 .

Singlet and triplet states of the CO3 and CO4 molecules

Y. Khait, A. S. Aver'yanov, Y. Puzanov, 1999 .