M. Hoffmann

发表

The Ground State Electronic Energy of Benzene.

Daniel S. Levine, Ali Alavi, Ning Zhang, 2020, The journal of physical chemistry letters.

Iterative Configuration Interaction with Selection.

M. Hoffmann, Ning Zhang, Wenjian Liu, 2019, Journal of chemical theory and computation.

Quantum algorithm for obtaining the energy spectrum of molecular systems.

Alán Aspuru-Guzik, M. Hoffmann, S. Kais, 2008, Physical chemistry chemical physics : PCCP.

Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+

Zhigang Sun, M. Hoffmann, Danyang Wu, 2014, Theoretical Chemistry Accounts.

GVVPT2 energy gradient using a Lagrangian formulation.

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

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

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

MCSCF Energy Derivatives Using Fock Operator Methods

H. Schaefer, M. Hoffmann, 1986 .

Analytic energy second derivatives for general MCSCF wave functions

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1984 .

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 .

Further Development of iCIPT2 for Strongly Correlated Electrons.

M. Hoffmann, Ning Zhang, Wenjian Liu, 2020, Journal of chemical theory and computation.

A state-selective quasidegenerate perturbation theory for the electronic structure of molecules

M. Hoffmann, 1992 .

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

M. Hoffmann, Y. Khait, 2001 .

Canonical Van Vleck Quasidegenerate Perturbation Theory with Trigonometric Variables

M. Hoffmann, 1996 .

Evaluation of Thymidine, Dideoxythymidine and Fluorine Substituted Deoxyribonucleoside Geometry by the MIND0/3 Technique The Effect of Fluorine Substitution on Nucleoside Geometry and Biological Activity

M. Hoffmann, D. Bergstrom, D. Swartling, 1991 .

A SELF-CONSISTENT QUASIDEGENERATE COUPLED-CLUSTER THEORY

M. Hoffmann, Y. Khait, 1999 .

Third-order complete active space self-consistent field based generalized Van Vleck perturbation theory

Mark R. Hoffmann, M. Hoffmann, 1993 .

Theoretical study of the ground and first excited singlet state potential energy surfaces of disulphur monoxide (S2O)

Timothy J. Dudley, M. Hoffmann, 2003 .

Low-lying electronic states of difluorodioxirane

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

A Theoretical Study of the Structural Isomers of Phosphaazarine

Ryan S. Winburn, M. Hoffmann, C. Rohlfing, 1996 .

Influence of molecular geometry on valence space for quasidegenerate many-body perturbation theory

M. Hoffmann, K. Freed, Xiao‐Chuan Wang, 1987 .

Lagrangian approach for geometrical derivatives and nonadiabatic coupling terms in MRCISD

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

Trans-4-oxo-2-nonenal potently alters mitochondrial function.

M. Hoffmann, M. Picklo, A. Azenkeng, 2011, Free radical biology & medicine.

Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self‐consistent field study of the cyclopropenyl radical C3H3

H. Schaefer, M. Hoffmann, D. Fox, 1984 .

Iterative Configuration Interaction with Selection.

M. Hoffmann, Ning Zhang, Wenjian Liu, 2019, Journal of chemical theory and computation.

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

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

Influence of alkoxyl substituent on 4,6-diphenyl-2,2'-bipyridine ligand on photophysics of cyclometalated platinum(II) complexes: admixing intraligand charge transfer character in low-lying excited states.

M. Hoffmann, Wenfang Sun, Yunjing Li, 2009, Inorganic chemistry.

HYDROXYCARBENE (HCOH) AND PROTONATED FORMALDEHYDE: TWO POTENTIALLY OBSERVABLE INTERSTELLAR MOLECULES

H. Schaefer, M. Hoffmann, 1981 .

New insights into the dual fluorescence of methyl salicylate: effects of intermolecular hydrogen bonding and solvation.

M. Hoffmann, Keli Han, G. He, 2015, The journal of physical chemistry. B.

Theoretical Calculations of the 242 nm Absorption of Propargyl Radical.

Run R. Li, M. Hoffmann, Run R Li, 2021, The journal of physical chemistry. A.

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.

A theoretical study of low-lying electronic states of aminonitrene, phosphinonitrene, and phosphinocarbene

M. Hoffmann, K. Kuhler, 1991 .

The treatment of triple excitations within the coupled cluster description of molecular electronic structure

H. Schaefer, M. Hoffmann, 1985 .

Intermolecular hydrogen bonding of N-methylformamide in aqueous environment: A theoretical study

M. Hoffmann, Yaochuan Wang, Ming-Xing Guo, 2014 .

A theoretical study of the lowest-energy singlet and triplet electronic states p-iminophosphaalkyne and nitrilimine

M. Hoffmann, Brian L. Wittkamp, K. Kuhler, 1996 .

A momentum-conserving Franck-Condon approximation: theory and application to the photodissociation of Li2+ in an intense laser field.

M. Hoffmann, P. Nichols, 2008, The Journal of chemical physics.

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 .

Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives.

M. Hoffmann, Junsheng Chen, Jianyong Liu, 2015, Physical chemistry chemical physics : PCCP.

Theoretical Study of 1-Methoxy-2-sulfanylethan-1-yl Cation: Insight into Intermediates in Glycosidation Reactions

Timothy J. Dudley, M. Hoffmann, and Irina P. Smoliakova, 1999 .

Synthesis and photophysics of 4'-R-2,2';6',2''-terpyridyl (R = Cl, CN, N(CH(3))(2)) platinum(II) phenylacetylide complexes.

M. Hoffmann, Wenfang Sun, Zhiqiang Ji, 2009, Dalton transactions.

GVVPT2 multireference perturbation theory study of selenium oxides

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

New excited-state proton transfer mechanisms for 1,8-dihydroxydibenzo[a,h]phenazine.

M. Hoffmann, Jianyong Liu, Jinfeng Zhao, 2015, The journal of physical chemistry. A.

Synthesis, structural characterization, photophysics, and broadband nonlinear absorption of a platinum(II) complex with the 6-(7-benzothiazol-2'-yl-9,9-diethyl-9 H-fluoren-2-yl)-2,2'-bipyridinyl ligand.

M. Hoffmann, Wenfang Sun, Yunjing Li, 2012, Chemistry.

Low-Lying Electronic States of the Nickel Dimer

M. Hoffmann, Patrick K. Tamukong, 2021, Frontiers in Chemistry.

New developments in the theory and modeling of mercury oxidation and binding on activated carbons in flue gas

R. R. Jensen, M. Hoffmann, J. Laumb, 2009 .

Dipole interaction model predicted pi-pi* circular dichroism of cyclo(L-Pro)3 using structures created by semi-empirical, ab initio, and molecular mechanics methods.

M. Hoffmann, R. Pandey, S. Lowe, 2008, The journal of peptide research : official journal of the American Peptide Society.

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.

A theoretical study of the conformations of diphenyl ether, its anion, and its dianion

M. Hoffmann, K. S. Pierce, A. K. Wisor, 1994 .

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

M. Hoffmann, Y. Khait, 1999 .

Analytic energy second derivatives for general correlated wavefunctions, including a solution of the first-order coupled-perturbed configuration-interaction equations

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1983 .

Theoretical studies of intersystem crossing effects in the O+H2 reaction

M. Hoffmann, G. Schatz, 2000 .

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 .

A potentially size‐consistent multiconfiguration based coupled electron pair approximation

J. Simons, M. Hoffmann, 1989 .

Endo-Effect-Driven Regioselectivity in the Cyclopalladation of (S)-2-tert-Butyl-4-phenyl-2-oxazoline

M. Hoffmann, I. Smoliakova, V. Young, 2007 .

Finite element method for two-dimensional vibrational wave functions: Theory and application to van der Waals molecules

Timothy J. Dudley, M. Hoffmann, G. Schatz, 2001 .

Optimization of MCSCF excited states using directions of negative curvature

Matthew L. Leininger, Mark R. Hoffmann, C. David Sherrill, 2002 .

Vibrational frequencies for silaacetylene and its silylidene and vinylidene isomers

H. Schaefer, M. Hoffmann, Y. Yoshioka, 1983 .

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.

A nondiagonal quasidegenerate fourth-order perturbation theory

M. Hoffmann, K. Kuhler, 1996 .

Relativistic GVVPT2 multireference perturbation theory description of the electronic states of Y2 and Tc2.

M. Hoffmann, Wenjian Liu, Zhendong Li, 2014, The journal of physical chemistry. A.

The Ground State Electronic Energy of Benzene.

Daniel S. Levine, K. B. Whaley, M. Head‐Gordon, 2020, The journal of physical chemistry letters.

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 .

A unitary multiconfigurational coupled‐cluster method: Theory and applications

Mark R. Hoffmann, J. Simons, M. Hoffmann, 1988 .

Analytical energy gradients for a unitary coupled-cluster theory

J. Simons, M. Hoffmann, 1987 .

iCI: Iterative CI toward full CI.

Wenjian Liu, Mark R Hoffmann, M. Hoffmann, 2016, Journal of chemical theory and computation.

Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

M. Hoffmann, T. Helgaker, 2015, The journal of physical chemistry. A.

iVI: An iterative vector interaction method for large eigenvalue problems

Chao Huang, Wenjian Liu, Mark R. Hoffmann, 2017, J. Comput. Chem..

Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

M. Hoffmann, Zhenhua Chen, 2012, The Journal of chemical physics.

On the development and implementation of multi-CPU parallel versions of accurate, general purpose, methods of multireference perturbation theories

Run R. Li, Mark R. Hoffmann, M. Hoffmann, 2020 .

Further development of SDSPT2 for strongly correlated electrons

Mark R. Hoffmann, Yibo Lei, Wenjian Liu, 2017 .

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 .

Superconvergent Perturbation Theory for an Anharmonic Oscillator

Gregory S. Tschumper, M. Hoffmann, 2002 .

Density differences in embedding theory with external orbital orthogonality.

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

Study of iridium silicide monolayers using density functional theory

M. Hoffmann, D. Çakır, N. Oncel, 2018 .

Carbene proton attachment energies: theoretical study.

R. R. Jensen, M. Hoffmann, J. Laumb, 2008, 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 .

Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties

M. Hoffmann, Xiaosong Li, Patrick J. Lestrange, 2017 .

Comparative study of multireference perturbative theories for ground and excited states.

P. Surján, M. Hoffmann, Sanghamitra Das, 2009, The Journal of chemical physics.

Macroconfigurations in molecular electronic structure theory

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

Riemannian Trust Region Method for Minimization of the Fourth Central Moment for Localized Molecular Orbitals

Run R. Li, M. Hoffmann, Aliakbar Sepehri, 2023, The journal of physical chemistry. A.

SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons

Mark R. Hoffmann, Wenjian Liu, M. Hoffmann, 2014, Theoretical Chemistry Accounts.

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 .

Fluorofluoroxydioxirane and Other CF2O3 Isomers

M. Hoffmann, Jie Song, and Yuriy G. Khait, 2001 .

Low-lying potential energy surfaces

M. Hoffmann, K. Dyall, 2002 .

Multireference spin-adapted variant of density functional theory.

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

Scanning Tunneling Microscopy and Density Functional Theory Study on Zinc(II)-Phthalocyanine Tetrasulfonic Acid on Bilayer Epitaxial Graphene on Silicon Carbide(0001)

Run R. Li, M. Hoffmann, D. Çakır, 2015 .

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.

The dissociation of glycolate-astrochemical and prebiotic relevance.

M. Hoffmann, E. Uggerud, A. Simakov, 2013, Physical chemistry chemical physics : PCCP.

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.

A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

M. Hoffmann, T. Helgaker, M. Hoffmann, 2012, Science.

Quantum algorithm for obtaining the energy spectrum of molecular systems.

Alán Aspuru-Guzik, M. Hoffmann, S. Kais, 2008, Physical chemistry chemical physics : PCCP.

COMPUTER SIMULATIONS OF EXCITABLE REACTION·DIFFUSION SYSTEMS

M. Hoffmann, S. P. Müller, 1994 .