M. Frisch

发表

Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios

M. Murcko, K. Wiberg, T. Keith, 1995 .

Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism.

M. Frisch, P. Stephens, D. McCann, 2004, Journal of the American Chemical Society.

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

M. Frisch, P. Stephens, F. Devlin, 1994 .

Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM)

G. Scuseria, M. Frisch, J. C. Burant, 1996 .

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

M. Frisch, Jingjing Zheng, 2017, Journal of chemical theory and computation.

Gaussian 94 user's reference

M. Frisch, Æleen Frisch, J. B. Foresman, 1996 .

A NEW ONIOM IMPLEMENTATION IN GAUSSIAN98. PART I. THE CALCULATION OF ENERGIES, GRADIENTS, VIBRATIONAL FREQUENCIES AND ELECTRIC FIELD DERIVATIVES

K. Morokuma, M. Frisch, S. Dapprich, 1999 .

Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

G. Voth, M. Frisch, H. Schlegel, 2004 .

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

G. A. Petersson, M. Frisch, J. Montgomery, 1999 .

Achieving linear-scaling computational cost for the polarizable continuum model of solvation

G. Scuseria, V. Barone, M. Frisch, 2004 .

Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application

K. Wiberg, M. Frisch, M. W. Wong, 1991 .

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

K. Wiberg, T. Keith, M. Frisch, 1996 .

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

G. Scuseria, M. Frisch, R. Stratmann, 1998 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

M. Frisch, H. Schlegel, P. Y. Ayala, 1996, J. Comput. Chem..

Ab initio Ehrenfest dynamics.

M. Frisch, H. Schlegel, J. Tully, 2005, The Journal of chemical physics.

Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)

G. Scuseria, M. Frisch, J. C. Burant, 1996 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis.

M. Frisch, S. Iyengar, 2004, The Journal of chemical physics.

Gaussian 03, Revision E.01.

G. Scuseria, M. Frisch, G. Trucks, 2007 .

A comparison of models for calculating nuclear magnetic resonance shielding tensors

T. Keith, M. Frisch, G. Trucks, 1996 .

The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets

Michael J. Frisch, Benny G. Johnson, Peter M. W. Gill, 1992 .

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

M. Frisch, P. Stephens, F. Devlin, 1995 .

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.

Michael J Frisch, Artur F Izmaylov, Gustavo E Scuseria, 2006, The Journal of chemical physics.

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

M. Frisch, P. Stephens, F. Devlin, 1997 .

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

Thom Vreven, Keiji Morokuma, Michael J Frisch, 2006, Journal of chemical theory and computation.

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory.

Michael J Frisch, G. A. Petersson, Ericka C Barnes, 2009, Journal of chemical theory and computation.

Integrating steepest-descent reaction pathways for large molecules.

M. Frisch, H. Hratchian, 2011, The Journal of chemical physics.

Continuous surface charge polarizable continuum models of solvation. I. General formalism.

Giovanni Scalmani, Michael J Frisch, M. Frisch, 2010, The Journal of chemical physics.

Systematic Model Chemistries Based on Density Functional Theory: Comparison with traditional Models and with Experiment

M. Frisch, G. Trucks, J. Cheeseman, 1996 .

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Philip J. Stephens, Michael J. Frisch, James R. Cheeseman, 1996 .

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1996, Science.

The Theoretical Calculation of Vibrational Circular Dichroism Spectra.

M. Frisch, P. Stephens, F. Devlin, 1995 .

Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD)approach

M. Frisch, H. Nakatsuji, M. Ehara, 2003 .

Erratum: Analytic evaluation and basis set dependence of intensities of infrared spectra [J. Chem. Phys. 84, 2262 (1986)]

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Quadratically convergent simultaneous optimization of wavefunction and geometry

M. Head‐Gordon, M. Frisch, J. Pople, 2009 .

Investigating the optical properties of BOIMPY dyes using ab initio tools.

Adèle D. Laurent, M. Frisch, B. le Guennic, 2017, Physical chemistry chemical physics : PCCP.

Computational Bottlenecks in Molecular Orbital Calculations

M. Frisch, H. Schlegel, 1991 .

Analytic second derivatives for semiempirical models based on MNDO

M. Frisch, T. Vreven, G. Scalmani, 2009 .

Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism.

M. Frisch, P. Brumer, A. Izmaylov, 2016, The Journal of chemical physics.

Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

Kenneth B. Wiberg, Michael J. Frisch, Ming Wah Wong, 1992 .

Solvent Effects. Part 3. Tautomeric Equilibria of Formamide and 2‐ Pyridone in the Gas Phase and Solution. An ab initio SCRF Study.

K. Wiberg, M. Frisch, M. W. Wong, 1992 .

Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study.

K. Morokuma, M. Frisch, T. Vreven, 2006, The journal of physical chemistry. B.

Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions.

T. Keith, M. Frisch, 2011, The journal of physical chemistry. A.

CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations

M. Frisch, M. Robb, M. Bearpark, 2007 .

Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.

Thom Vreven, Keiji Morokuma, Michael J Frisch, 2009, Journal of chemical theory and computation.

Modern Theories of Continuum Models

J. Tomasi, M. Frisch, E. Cancès, 2007 .

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra.

M. Frisch, Andrew J. Jenkins, Hang Hu, 2021, Journal of chemical theory and computation.

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

F. Lipparini, M. Frisch, J. Piquemal, 2019, Chemical science.

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The journal of physical chemistry letters.

Link atom bond length effect in ONIOM excited state calculations.

M. Frisch, G. Trucks, T. Vreven, 2010, The Journal of chemical physics.

Oscillator Strengths in ONIOM Excited State Calculations.

M. Frisch, G. Trucks, T. Vreven, 2011, Journal of chemical theory and computation.

Optical Activity of 1-Butene, Butane, and Related Hydrocarbons

K. Wiberg, M. Frisch, J. Cheeseman, 2004 .

Ab initio non-relativistic spin dynamics.

Joshua J. Goings, M. Frisch, Feizhi Ding, 2014, The Journal of chemical physics.

Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states.

Masahiro Ehara, Hiroshi Nakatsuji, Michael J Frisch, 2004, The Journal of chemical physics.

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Michael J. Frisch, Philippe Y. Ayala, H. Bernhard Schlegel, 1996, J. Comput. Chem..

Effect of Conjugation on Electron Distributions. Separation of σ and π Terms.

M. Frisch, K. B. Wiberg, 2016, Journal of chemical theory and computation.

Ab initio potential energy curve for CH bond dissociation in methane

M. Frisch, K. Raghavachari, H. Schlegel, 1982 .

Comment on "A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach" [J. Chem. Phys. 133, 244111 (2010)].

M. Frisch, G. Scalmani, 2011, The Journal of chemical physics.

Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment.

M. Frisch, J. V. van Thor, P. Champion, 2014, Journal of chemical theory and computation.

An overlap criterion for selection of core orbitals

G. A. Petersson, M. Frisch, J. Montgomery, 2002 .

Simultaneous Optimization of Nuclear-Electronic Orbitals.

M. Frisch, Aodong Liu, Xiaosong Li, 2022, The journal of physical chemistry. A.

The electronic structure and electrostatics of nitrous oxide

M. Frisch, J. D. Bene, 2009 .

Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)]

M. Frisch, K. Raghavachari, H. Hratchian, 2012 .

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

M. Frisch, P. Stephens, F. Devlin, 1996 .

A Bond-Energy/Bond-Order and Populations Relationship.

G. A. Petersson, P. R. Westmoreland, M. Frisch, 2022, Journal of chemical theory and computation.

Ab initio computation of the enthalpies of some gas-phase hydration reactions

M. Frisch, B. Luke, J. Pople, 1983 .

Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid

M. Frisch, M. W. Wong, K. B. Wiberg, 1992 .

Improved Geometries and Frequencies with the PFD-3B DFT Method.

G. A. Petersson, M. Frisch, Jason M Breslin, 2022, The journal of physical chemistry. A.

Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions

M. Frisch, J. B. Foresman, M. W. Wong, 1993 .

A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit

G. A. Petersson, M. Frisch, 2000 .

Stability of the complex generalized Hartree-Fock equations.

M. Frisch, Feizhi Ding, Xiaosong Li, 2015, The Journal of chemical physics.

Further theoretical examination of the F + H2 entrance channel barrier

H. Schaefer, M. Frisch, W. Miller, 1985 .

Noncollinear magnetism in density functional calculations

G. Scuseria, M. Frisch, J. Peralta, 2006, cond-mat/0612604.

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2007, The Journal of chemical physics.

A direct MP2 gradient method

Michael J. Frisch, Martin Head-Gordon, John A. Pople, 1990 .

Semi-direct algorithms for the MP2 energy and gradient

Michael J. Frisch, Martin Head-Gordon, John A. Pople, 1990 .

MP2 energy evaluation by direct methods

Michael J. Frisch, Martin Head-Gordon, John A. Pople, 1988 .

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

A direct derivative MC-SCF procedure

Thom Vreven, Michael A. Robb, Michael J. Frisch, 1996 .

An evaluation of three direct MC-SCF procedures

Michael A. Robb, Michael J. Frisch, H. Bernhard Schlegel, 1992 .

Toward a systematic molecular orbital theory for excited states

Michael J. Frisch, Martin Head-Gordon, John A. Pople, 1992 .

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States.

Michael J Frisch, Wenkel Liang, M. Frisch, 2011, Journal of chemical theory and computation.

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

G. Scuseria, M. Frisch, J. Cheeseman, 2003 .

Quantifying Electron Delocalization in Electrides.

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2016, Journal of chemical theory and computation.

Nonresonant optical activity of isolated organic molecules.

M. Frisch, J. Cheeseman, S. M. Wilson, 2005, The journal of physical chemistry. A.

A complete basis set model chemistry. VII. Use of the minimum population localization method

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski, 2000 .

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Michael J. Frisch, J. Stephen Binkley, John A. Pople, 1984 .

Cavity ring-down polarimetry (CRDP): theoretical and experimental characterization

M. Frisch, J. Cheeseman, T. Müller, 2002 .

Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)

M. Frisch, J. Pople, K. Raghavachari, 1983 .

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2006, The Journal of chemical physics.

Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates

J. Chandrasekhar, M. Frisch, K. Raghavachari, 1982 .

Application of the ONIOM method to enantioselective deprotonation in the presence of spartein

M. Frisch, T. Vreven, K. B. Wiberg, 2006 .

Electron Delocalization Range in Atoms and on Molecular Surfaces.

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2016, Journal of chemical theory and computation.

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.

Jacopo Tomasi, Roberto Cammi, Giovanni Scalmani, 2006, The Journal of chemical physics.

Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate.

M. Frisch, P. Stephens, F. Devlin, 2002, The Journal of organic chemistry.

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.

James R Cheeseman, Michael J Frisch, M. Frisch, 2011, Journal of chemical theory and computation.

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals

M. Frisch, P. Stephens, F. Devlin, 1995 .

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

J. Tomasi, M. Frisch, P. Stephens, 2002 .

PREDICTION OF VIBRATIONAL CIRCULAR DICHROISM SPECTRA USING DENSITY FUNCTIONAL THEORY : CAMPHOR AND FENCHONE

M. Frisch, P. Stephens, F. Devlin, 1996 .

Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.

M. Frisch, P. Stephens, F. Devlin, 2002, Chirality.

Getting the Most out of ONIOM: Guidelines and Pitfalls

Thom Vreven, Michael J. Frisch, M. Frisch, 2010 .

Relativistic Two-Component Multi-Reference Configuration Interaction Method with Tunable Correlation Space.

Joseph M. Kasper, M. Frisch, Xiaosong Li, 2020, Journal of chemical theory and computation.

Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method.

Joseph M. Kasper, M. Frisch, Xiaosong Li, 2019, Journal of chemical theory and computation.

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation.

M. Frisch, G. Scalmani, 2012, Journal of chemical theory and computation.

Determination of absolute configuration using optical rotation calculated using density functional theory.

M. Frisch, P. Stephens, F. Devlin, 2002, Organic letters.

Cyclic C3 structures

M. Frisch, J. Pople, R. Krishnan, 1981 .

Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2

H. Schaefer, H. Schaefer, M. Frisch, 1986 .

First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances.

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2009, Journal of the American Chemical Society.

How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.

J. Tomasi, M. Frisch, B. Mennucci, 2008, The journal of physical chemistry. B.

Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations?

M. Frisch, P. Stephens, D. McCann, 2005, Chirality.

Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence

M. Frisch, P. Stephens, James R. Cheeseman and, 2000 .

Calculation of Optical Rotation Using Density Functional Theory

M. Frisch, P. Stephens, F. Devlin, 2001 .

Molecular orbital studies of vibrational frequencies

Robert F. Hout, M. Frisch, J. Pople, 2009 .

Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Unusual low-energy isomers for simple radical cations

W. Bouma, L. Radom, M. Frisch, 1983 .

Solvent effects. 1. The mediation of electrostatic effects by solvents

Kenneth B. Wiberg, Michael J. Frisch, Ming Wah Wong, 1991 .

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

Michael J. Frisch, M. Frisch, J. Pople, 1980 .

NMR coupling, hybrid orbital character, and bond distances in boron hydrides

M. Frisch, J. B. Leach, D. Marynick, 1976 .

Molecular orbital study of the dimers (AHn)2 formed from ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride

M. Frisch, J. Pople, J. D. Bene, 1985 .

Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons

M. Frisch, J. Pople, J. D. Bene, 1982 .

Determination of absolute configuration using ab initio calculation of optical rotation.

M. Frisch, P. Stephens, F. Devlin, 2003, Chirality.

Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals.

G. Scuseria, M. Frisch, A. Rusakov, 2013, The Journal of chemical physics.

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method.

Xiaosong Li, Michael J Frisch, M. Frisch, 2006, Journal of chemical theory and computation.

A Density Functional with Spherical Atom Dispersion Terms.

G. A. Petersson, M. Frisch, G. Scalmani, 2012, Journal of chemical theory and computation.

Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181.

M. Frisch, T. Vreven, M. Bearpark, 2008, Journal of molecular biology.

Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence.

James R Cheeseman, Michael J Frisch, M. Frisch, 2006, Journal of chemical theory and computation.

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

Roberto Improta, Giovanni Scalmani, Vincenzo Barone, 2006, The Journal of chemical physics.

Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models

Kenneth B. Wiberg, Michael J. Frisch, Ming Wah Wong, 1995, J. Comput. Chem..

The structure and stability of the acetylene dication

M. Frisch, J. Pople, K. Raghavachari, 1982 .

QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.

M. Frisch, K. Raghavachari, H. Hratchian, 2011, The Journal of chemical physics.

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

Thom Vreven, Krishnan Raghavachari, Michael J Frisch, 2008, The Journal of chemical physics.

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock.

Thom Vreven, Michael J Frisch, M. Frisch, 2009, The Journal of chemical physics.

Transformation between Cartesian and pure spherical harmonic Gaussians

Michael J. Frisch, H. Bernhard Schlegel, M. Frisch, 1995 .

The vinylidene-acetylene isomerization barrier

M. Frisch, J. Pople, R. Krishnan, 1981 .

Analytic evaluation and basis set dependence of intensities of infrared spectra

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Abinitio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

H. Schaefer, M. Frisch, J. Binkley, 1984 .

The lowest singlet potential surface of formaldehyde

Michael J. Frisch, John A. Pople, M. Frisch, 1981 .

Molecular orbital study of some protonated bases

M. Frisch, J. Pople, K. Raghavachari, 1982 .

An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+

M. Frisch, J. D. Bene, 2009 .

A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

M. Frisch, R. Stratmann, K. B. Wiberg, 1998 .

Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

H. Schaefer, M. Frisch, J. Binkley, 1986 .

The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation

Henry F. Schaefer, Michael J. Frisch, Andrew C. Scheiner, 1985 .

Basis set dependence of correlation corrections to protonation energies

M. Frisch, J. Pople, K. Raghavachari, 1981 .

Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide

H. Schaefer, M. Frisch, J. Binkley, 1985 .

Quantifying solvated electrons' delocalization.

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2015, Physical chemistry chemical physics : PCCP.

The stability of fluorovinylidene and difluorovinylidene

M. Frisch, J. Pople, R. Krishnan, 1981 .

The structure of CCH

M. Frisch, J. Pople, P. Schleyer, 1981 .

Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species?

A. D. McLean, M. Frisch, J. Binkley, 1986, The Journal of chemical physics.

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2011 .

Direct analytic SCF second derivatives and electric field properties

Michael J. Frisch, Martin Head-Gordon, John A. Pople, 1990 .

Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives.

V. Barone, R. Improta, M. Frisch, 2006, Journal of the American Chemical Society.

Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)

Michael J. Frisch, Brian T. Luke, J. S. Binkley, 1985 .

A molecular orbital study of some lithium ion complexes

Paul von Ragué Schleyer, Michael J. Frisch, Krishnan Raghavachari, 1983 .

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Joseph M. Kasper, M. Frisch, E. Batista, 2023, JACS Au.

Hydrogen bonds between first‐row hydrides and acetylene

M. Frisch, J. Pople, J. D. Bene, 1983 .

Thermal decomposition of silane.

M. Gordon, M. Frisch, J. Binkley, 1986, Journal of the American Chemical Society.

A restricted-open-shell complete-basis-set model chemistry.

Geoffrey P. F. Wood, G. A. Petersson, L. Radom, 2006, The Journal of chemical physics.

The ground-state singlet potential surface for C2H4

M. Frisch, J. Pople, K. Raghavachari, 1982 .

A linear scaling method for Hartree–Fock exchange calculations of large molecules

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1996 .

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.

V. Barone, R. Improta, M. Frisch, 2007, The Journal of chemical physics.

On the Use of Incomplete LU Decomposition as a Preconditioning Technique for Density Fitting in Electronic Structure Computations

Rui Yang, Alistair P. Rendell, Michael J. Frisch, 2007, ICCSA.

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Marco Campetella, Giovanni Scalmani, Carlo Adamo, 2018, J. Comput. Chem..

A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices.

Michael J Frisch, M. Frisch, G. Trucks, 2010, Journal of chemical theory and computation.

Modelling the Performance of the Gaussian Chemistry Code on x86 Architectures

Joseph Antony, Alistair P. Rendell, Mike J. Frisch, 2006, HPSC.

Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions

M. Frisch, J. Cheeseman, J. Ochterski, 1995 .

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit.

G. A. Petersson, M. Frisch, M. Braunstein, 2006, The Journal of chemical physics.

Coupled-cluster calculations of optical rotation

Philip J. Stephens, Peter R. Taylor, Kenneth Ruud, 2003 .

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

David B. Williams-Young, V. Barone, M. Frisch, 2017, Journal of chemical theory and computation.

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

Giovanni Scalmani, Michael J Frisch, Joshua J Goings, 2017, Journal of chemical theory and computation.

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures.

Michael J Frisch, Joshua J Goings, Franco Egidi, 2016, Journal of chemical theory and computation.

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations.

M. Frisch, M. Caricato, Xiaosong Li, 2014, The Journal of chemical physics.

Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess.

Michael J Frisch, Marco Caricato, Gary W Trucks, 2011, Journal of chemical theory and computation.

Geometry optimization with QM/MM methods II: Explicit quadratic coupling

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2006 .

A new efficient approach to the direct restricted active space self-consistent field method

M. Frisch, M. Robb, L. Blancafort, 2003 .

Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF

Michael A. Robb, Michael J. Frisch, M. Frisch, 2000 .

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients.

Benjamin G. Janesko, M. Frisch, G. Scalmani, 2020, The Journal of chemical physics.

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Carlo Adamo, Ilaria Ciofini, Michael J Frisch, 2020, J. Comput. Chem..

Long-range-corrected Rung 3.5 density functional approximations.

Benjamin G. Janesko, M. Frisch, E. Proynov, 2018, The Journal of chemical physics.

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory.

M. Frisch, D. Truhlar, L. Gagliardi, 2022, Journal of chemical theory and computation.

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field.

F. Lipparini, M. Frisch, B. Mennucci, 2019, Journal of chemical theory and computation.

Practical computation of electronic excitation in solution: vertical excitation model

Giovanni Scalmani, Benedetta Mennucci, Donald G. Truhlar, 2011 .

Vibrational self-consistent field theory using optimized curvilinear coordinates.

Ireneusz W. Bulik, M. Frisch, P. Vaccaro, 2017, The Journal of chemical physics.

Practical auxiliary basis implementation of Rung 3.5 functionals.

Benjamin G. Janesko, M. Frisch, G. Scalmani, 2014, The Journal of chemical physics.

Analysis of the effect of electron correlation on charge density distributions

Kenneth B. Wiberg, Christopher M. Hadad, Michael J. Frisch, 1992 .

Gradient theory applied to the Brueckner doubles method

Michael J. Frisch, Nicholas C. Handy, Roger D. Amos, 1991 .

Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski, 1998 .

Analytic Raman intensities from molecular electronic wave functions

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

First hyperpolarizability of polymethineimine with long-range corrected functionals.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2007, The Journal of chemical physics.

Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation

T. Keith, M. Frisch, 1994 .

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2003, J. Comput. Chem..

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Benjamin G. Janesko, M. Frisch, G. Scalmani, 2018, Molecular Physics.

Charge transfer excitations in TDDFT: A ghost‐hunter index

Marco Campetella, Giovanni Scalmani, Carlo Adamo, 2017, J. Comput. Chem..

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment.

Michael J Frisch, M. Frisch, G. Trucks, 2010, Journal of chemical theory and computation.

Noncollinear density functional theory having proper invariance and local torque properties

Giovanni Scalmani, Michael J. Frisch, Gustavo E. Scuseria, 2013 .

An investigation of the performance of a hybrid of Hartree‐Fock and density functional theory

Benny G. Johnson, M. Frisch, J. Pople, 1992 .

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2019, Journal of chemical theory and computation.

How far do electrons delocalize?

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2014, The Journal of chemical physics.

The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study

C. Adamo, M. Frisch, X. Assfeld, 2007 .

Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones.

M. Frisch, P. Stephens, D. McCann, 2004, The Journal of organic chemistry.

Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

J. Tomasi, M. Frisch, P. Stephens, 2000 .

Implementation and Benchmark Tests of the DFTB Method and Its Application in the ONIOM Method

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2009 .

Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)].

G. Scuseria, M. Frisch, H. Schlegel, 2005, The Journal of chemical physics.

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Michael J. Frisch, Gustavo E. Scuseria, H. Bernhard Schlegel, 2003 .

On the optimization of Gaussian basis sets

G. A. Petersson, M. Frisch, J. Montgomery, 2003 .

Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional.

G. A. Petersson, M. Frisch, Barbaro Zulueta, 2020, The journal of physical chemistry. A.

A density functional for core-valence correlation energy.

G. A. Petersson, M. Frisch, D. Ranasinghe, 2015, The Journal of chemical physics.

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.

G. A. Petersson, M. Frisch, D. Ranasinghe, 2015, The Journal of chemical physics.

The convergence of complete active space self-consistent-field energies to the complete basis set limit.

G. A. Petersson, M. Frisch, M. Braunstein, 2005, The Journal of chemical physics.

Computational Bottlenecks in Molecular Orbital Calculations

M. Frisch, H. Schlegel, 1991 .

A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules

M. Frisch, J. Pople, R. Krishnan, 1980 .

Ab initio quantum chemistry on a ccNUMA architecture using openMP III

Michael J. Frisch, C. P. Sosa, G. Scalmani, 2000, Parallel Comput..

Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II

Michael J. Frisch, C. P. Sosa, J. Ochterski, 1998, J. Comput. Chem..

Automatically generated Coulomb fitting basis sets: design and accuracy for systems containing H to Kr.

Rui Yang, Alistair P. Rendell, Michael J Frisch, 2007, The Journal of chemical physics.

On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches.

M. Frisch, G. Trucks, M. Caricato, 2009, The Journal of chemical physics.

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry.

John J. Determan, Benjamin G. Janesko, M. Frisch, 2017, Journal of chemical theory and computation.

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States.

V. Barone, M. Frisch, I. Carnimeo, 2011, Journal of chemical theory and computation.

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.

M. Frisch, G. Trucks, B. Mennucci, 2010, The Journal of chemical physics.

Theoretical study of blocked glycine and alanine peptide analogs

Charles L. Brooks, Michael J. Frisch, Martin Head-Gordon, 1991 .

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

M. Frisch, G. Trucks, M. Caricato, 2011, Journal of chemical theory and computation.

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The Journal of chemical physics.

Practical Density Functionals beyond the Overdelocalization-Underbinding Zero-Sum Game.

Benjamin G. Janesko, M. Frisch, E. Proynov, 2017, The journal of physical chemistry letters.

Achieving linear scaling in exchange-correlation density functional quadratures

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1996 .

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2016, J. Comput. Chem..

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study.

I. Ciofini, C. Adamo, M. Frisch, 2014, Journal of chemical theory and computation.

Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method.

Xiaosong Li, Michael J Frisch, Joseph W May, 2012, Journal of chemical theory and computation.

Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives

Michael J. Frisch, Benny G. Johnson, M. Frisch, 1993 .

Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution

W. L. Jorgensen, M. Frisch, K. B. Wiberg, 2000 .

A variational formulation of the polarizable continuum model.

Giovanni Scalmani, Benedetta Mennucci, Eric Cancès, 2010, The Journal of chemical physics.

Scalability of Gaussian 03 on SGI Altix: The Importance of Data Locality on CC-NUMA Architecture

Jean-Pierre Panziera, Michael J. Frisch, Roberto Gomperts, 2009, IWOMP.

Steepest descent reaction path integration using a first-order predictor-corrector method.

M. Frisch, H. Schlegel, H. Hratchian, 2010, The Journal of chemical physics.

A moller–plesset study of the energies of AHn molecules (A = Li to F)

M. Frisch, B. Luke, J. Pople, 2009 .

Gaussian 98 Programmer's reference

M. Frisch, Æleen Frisch, A. B. Nielsen, 1998 .

Modeling Proton Jumps in HY Zeolite: Effects of Acid Site Heterogeneity

M. Frisch, T. Vreven, S. Auerbach, 2007 .

A theoretical study of alanine dipeptide and analogs

Charles L. Brooks, Michael J. Frisch, Martin Head-Gordon, 2009 .

Density of States Guided Møller-Plesset Perturbation Theory.

Xiaosong Li, Michael J Frisch, Bo Peng, 2014, Journal of chemical theory and computation.

Comparison of Local, Nonlocal, and Hybrid Density Functionals Using Vibrational Absorption and Circular Dichroism Spectroscopy

M. Frisch, P. Stephens, F. Devlin, 1996 .

On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path.

P. Cimino, M. Frisch, N. Rega, 2016, Journal of chemical theory and computation.

Improving harmonic vibrational frequencies calculations in density functional theory

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1997 .

Excited states of porphyrin isomers and porphycene derivatives: a SAC-CI study.

M. Frisch, H. Nakatsuji, S. Neya, 2005, The journal of physical chemistry. A.

Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations.

Thom Vreven, Michael J Frisch, M. Frisch, 2005, Journal of chemical theory and computation.

Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2006 .

Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation

I. Ciofini, C. Adamo, M. Frisch, 2007 .

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections.

M. Frisch, M. Robb, M. Bearpark, 2011, The Journal of chemical physics.

Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of Arabidopsis thaliana.

M. Frisch, A. Izmaylov, J. Tully, 2009, The journal of physical chemistry. A.

Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules.

Benjamin G. Janesko, I. Ciofini, C. Adamo, 2023, The journal of physical chemistry letters.

Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study

I. Ciofini, C. Adamo, M. Frisch, 2009 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

M. Frisch, H. Schlegel, P. Y. Ayala, 1996, J. Comput. Chem..

A fifth-order method for two-electron integral derivative transformation

M. Head‐Gordon, M. Frisch, G. Trucks, 1992 .

Geometry Optimization with Multilayer Methods Using Least-Squares Minimization.

Xiaosong Li, Michael J Frisch, Wenkel Liang, 2010, Journal of chemical theory and computation.

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

F. Lipparini, M. Frisch, G. Cisneros, 2019, Chemical science.

Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

M. Frisch, G. Trucks, C. Pomelli, 2004 .

Re-integration with anchor points algorithm for ab initio molecular dynamics.

M. Frisch, Jingjing Zheng, 2021, The Journal of chemical physics.

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

M. Frisch, Jingjing Zheng, 2017, Journal of chemical theory and computation.

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

K. Morokuma, M. Frisch, T. Vreven, 2006, Journal of chemical theory and computation.

Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states.

M. Frisch, H. Nakatsuji, M. Ehara, 2004, The Journal of chemical physics.

Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP.

Giovanni Scalmani, Michael J Frisch, Rika Kobayashi, 2010, The journal of physical chemistry. B.

Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.

M. Frisch, G. Scalmani, M. Caricato, 2011, The Journal of chemical physics.

First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances.

I. Ciofini, C. Adamo, M. Frisch, 2009, Journal of the American Chemical Society.

Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.

K. Morokuma, M. Frisch, T. Vreven, 2009, Journal of chemical theory and computation.

M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2023, Journal of chemical theory and computation.

M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases.

Benjamin G. Janesko, M. Frisch, D. Truhlar, 2020, The journal of physical chemistry letters.