| Year |
Citation |
Score |
| 2024 |
Liao C, Hoyer CE, Banerjee Ghosh R, Jenkins AJ, Knecht S, Frisch MJ, Li X. Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF. The Journal of Physical Chemistry. A. 128: 2498-2506. PMID 38489510 DOI: 10.1021/acs.jpca.3c08031 |
0.482 |
|
| 2024 |
Cheeseman JR, Frisch MJ, Keiderling TA. Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 313: 124097. PMID 38457873 DOI: 10.1016/j.saa.2024.124097 |
0.494 |
|
| 2024 |
Li H, Mansoori Kermani M, Ottochian A, Crescenzi O, Janesko BG, Truhlar DG, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society. PMID 38413362 DOI: 10.1021/jacs.3c12713 |
0.5 |
|
| 2024 |
Li H, Brémond E, Sancho-García JC, Pérez-Jiménez ÁJ, Scalmani G, Frisch MJ, Adamo C. Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem. Physical Chemistry Chemical Physics : Pccp. PMID 38384253 DOI: 10.1039/d3cp06141h |
0.526 |
|
| 2023 |
Kanchanakungwankul S, Verma P, Janesko BG, Scalmani G, Frisch MJ, Truhlar DG. M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures. Journal of Chemical Theory and Computation. 19: 9102-9117. PMID 38096578 DOI: 10.1021/acs.jctc.2c01315 |
0.547 |
|
| 2023 |
Brothers EN, Bengali AA, Scalmani G, Janesko BG, Verma P, Truhlar DG, Frisch MJ. Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The Journal of Physical Chemistry. A. PMID 37939355 DOI: 10.1021/acs.jpca.3c04838 |
0.5 |
|
| 2023 |
Kermani MM, Li H, Ottochian A, Crescenzi O, Janesko BG, Scalmani G, Frisch MJ, Ciofini I, Adamo C, Truhlar DG. Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. The Journal of Physical Chemistry Letters. 6522-6531. PMID 37449565 DOI: 10.1021/acs.jpclett.3c01309 |
0.514 |
|
| 2023 |
Saller M, Nagengast N, Frisch M, Fuss FK. A Review of Biomechanical and Physiological Effects of Using Poles in Sports. Bioengineering (Basel, Switzerland). 10. PMID 37106684 DOI: 10.3390/bioengineering10040497 |
0.422 |
|
| 2023 |
Liao C, Kasper JM, Jenkins AJ, Yang P, Batista ER, Frisch MJ, Li X. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. Jacs Au. 3: 358-367. PMID 36873704 DOI: 10.1021/jacsau.2c00659 |
0.545 |
|
| 2022 |
Liu A, Chow M, Wildman A, Frisch MJ, Hammes-Schiffer S, Li X. Simultaneous Optimization of Nuclear-Electronic Orbitals. The Journal of Physical Chemistry. A. PMID 36154137 DOI: 10.1021/acs.jpca.2c05172 |
0.522 |
|
| 2022 |
Breslin JM, Frisch MJ, Petersson GA. Improved Geometries and Frequencies with the PFD-3B DFT Method. The Journal of Physical Chemistry. A. PMID 35998668 DOI: 10.1021/acs.jpca.2c03401 |
0.483 |
|
| 2022 |
Zulueta B, Tulyani SV, Westmoreland PR, Frisch MJ, Petersson EJ, Petersson GA, Keith JA. A Bond-Energy/Bond-Order and Populations Relationship. Journal of Chemical Theory and Computation. PMID 35849729 DOI: 10.1021/acs.jctc.2c00334 |
0.538 |
|
| 2022 |
Sharma P, Jenkins AJ, Scalmani G, Frisch MJ, Truhlar DG, Gagliardi L, Li X. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35384665 DOI: 10.1021/acs.jctc.2c00062 |
0.563 |
|
| 2021 |
Jenkins AJ, Hu H, Lu L, Frisch MJ, Li X. Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra. Journal of Chemical Theory and Computation. PMID 34908414 DOI: 10.1021/acs.jctc.1c00564 |
0.498 |
|
| 2021 |
Zheng J, Frisch MJ. Re-integration with anchor points algorithm for ab initio molecular dynamics. The Journal of Chemical Physics. 155: 074106. PMID 34418935 DOI: 10.1063/5.0051079 |
0.489 |
|
| 2021 |
Brémond É, Ottochian A, Pérez-Jiménez ÁJ, Ciofini I, Scalmani G, Frisch MJ, Sancho-García JC, Adamo C. Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. Journal of Computational Chemistry. PMID 33748983 DOI: 10.1002/jcc.26517 |
0.548 |
|
| 2021 |
Serber ER, Christon LM, Fava JL, Verrier RL, Nearing BD, Buxton AE, Gold MR, Rodrigue JR, Frisch MB. Positive Psychotherapy Improves Cardiac Electrical Stability and Mood in ICD Patients: PAM-ICD Trial Results. Psychosomatic Medicine. PMID 33534391 DOI: 10.1097/PSY.0000000000000919 |
0.383 |
|
| 2020 |
Petersson GA, Frisch MJ, Dobek F, Zulueta B. Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional. The Journal of Physical Chemistry. A. PMID 33232148 DOI: 10.1021/acs.jpca.0c05940 |
0.511 |
|
| 2020 |
Scalmani G, Frisch MJ, Janesko BG. Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients. The Journal of Chemical Physics. 153: 164101. PMID 33138421 DOI: 10.1063/5.0026269 |
0.528 |
|
| 2020 |
Carroll AJ, Christon LM, Rodrigue JR, Fava JL, Frisch MB, Serber ER. Implementation, feasibility, and acceptability of quality of life therapy to improve positive emotions among patients with implantable cardioverter defibrillators. Journal of Behavioral Medicine. PMID 32285238 DOI: 10.1007/S10865-020-00153-2 |
0.4 |
|
| 2020 |
Hu H, Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. Relativistic Two-Component Multi-Reference Configuration Interaction Method with Tunable Correlation Space. Journal of Chemical Theory and Computation. PMID 32275418 DOI: 10.1021/Acs.Jctc.9B01290 |
0.51 |
|
| 2020 |
Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. Correction to "Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method". Journal of Chemical Theory and Computation. PMID 32275151 DOI: 10.1021/Acs.Jctc.0C00317 |
0.42 |
|
| 2020 |
Janesko BG, Verma P, Scalmani G, Frisch MJ, Truhlar DG. M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases. The Journal of Physical Chemistry Letters. PMID 32208727 DOI: 10.1021/Acs.Jpclett.0C00549 |
0.538 |
|
| 2020 |
Ottochian A, Morgillo C, Ciofini I, Frisch MJ, Scalmani G, Adamo C. Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. Journal of Computational Chemistry. PMID 32073175 DOI: 10.1002/Jcc.26170 |
0.519 |
|
| 2019 |
Loco D, Lagardère L, Cisneros GA, Scalmani G, Frisch M, Lipparini F, Mennucci B, Piquemal JP. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical Science. 10: 7200-7211. PMID 31588288 DOI: 10.1039/C9Sc01745C |
0.526 |
|
| 2019 |
Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG. 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. Journal of Chemical Theory and Computation. PMID 31381338 DOI: 10.1021/Acs.Jctc.9B00411 |
0.524 |
|
| 2019 |
Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. A Variational Relativistic Two-Component Complete Active Space Self-Consistent Field Method. Journal of Chemical Theory and Computation. PMID 31018093 DOI: 10.1021/Acs.Jctc.9B00011 |
0.52 |
|
| 2019 |
Liu H, Jenkins AJ, Wildman A, Frisch MJ, Lipparini F, Mennucci B, Li X. Time-dependent Complete Active Space Embedded in Polarizable Force Field. Journal of Chemical Theory and Computation. PMID 30689381 DOI: 10.1021/Acs.Jctc.8B01152 |
0.55 |
|
| 2018 |
Janesko BG, Proynov E, Scalmani G, Frisch MJ. Long-range-corrected Rung 3.5 density functional approximations. The Journal of Chemical Physics. 148: 104112. PMID 29544289 DOI: 10.1063/1.5017981 |
0.534 |
|
| 2018 |
Bulik IW, Frisch MJ, Vaccaro PH. Fixed--Node, Importance--Sampling Diffusion Monte Carlo for vibrational structure with accurate and compact trial states. Journal of Chemical Theory and Computation. PMID 29466664 DOI: 10.1021/Acs.Jctc.8B00016 |
0.498 |
|
| 2018 |
Maschietto F, Campetella M, Frisch MJ, Scalmani G, Adamo C, Ciofini I. How are the charge transfer descriptors affected by the quality of the underpinning electronic density? Journal of Computational Chemistry. PMID 29322526 DOI: 10.1002/Jcc.25144 |
0.523 |
|
| 2017 |
Zheng J, Frisch MJ. Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians. Journal of Chemical Theory and Computation. PMID 29045137 DOI: 10.1021/acs.jctc.7b00719 |
0.486 |
|
| 2017 |
Donahue Carlson R, Sheth AN, Read TD, Frisch MB, Mehta CC, Martin A, Haaland RE, Patel AS, Pau CP, Kraft CS, Ofotokun I. The Female Genital Tract Microbiome Is Associated With Vaginal Antiretroviral Drug Concentrations in Human Immunodeficiency Virus-Infected Women on Antiretroviral Therapy. The Journal of Infectious Diseases. PMID 29029138 DOI: 10.1093/infdis/jix420 |
0.363 |
|
| 2017 |
Determan JJ, Poole K, Scalmani G, Frisch MJ, Janesko BG, Wilson AK. Comparative Study of Non-Hybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry. Journal of Chemical Theory and Computation. PMID 28877436 DOI: 10.1021/Acs.Jctc.7B00809 |
0.478 |
|
| 2017 |
Janesko BG, Proynov E, Kong J, Scalmani G, Frisch MJ. Practical Density Functionals Beyond the Overdelocalization-Underbinding Zero-Sum Game. The Journal of Physical Chemistry Letters. PMID 28837338 DOI: 10.1021/Acs.Jpclett.7B02023 |
0.536 |
|
| 2017 |
Bulik IW, Frisch MJ, Vaccaro PH. Vibrational self-consistent field theory using optimized curvilinear coordinates. The Journal of Chemical Physics. 147: 044110. PMID 28764364 DOI: 10.1063/1.4995440 |
0.512 |
|
| 2017 |
Egidi F, Sun S, Goings JJ, Scalmani G, Frisch MJ, Li X. Two-Component Non-Collinear Time-Dependent Spin Density Functional Theory for the Excited States Calculations. Journal of Chemical Theory and Computation. PMID 28481542 DOI: 10.1021/Acs.Jctc.7B00104 |
0.52 |
|
| 2017 |
Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route. Journal of Chemical Theory and Computation. PMID 28453287 DOI: 10.1021/Acs.Jctc.7B00218 |
0.56 |
|
| 2017 |
Le Guennic B, Scalmani G, Frisch MJ, Laurent AD, Jacquemin D. Investigating the optical properties of BOIMPY dyes using ab initio tools. Physical Chemistry Chemical Physics : Pccp. PMID 28393939 DOI: 10.1039/c7cp01190c |
0.531 |
|
| 2016 |
Nagesh J, Frisch MJ, Brumer P, Izmaylov AF. Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism. The Journal of Chemical Physics. 145: 244111. PMID 28049322 DOI: 10.1063/1.4972990 |
0.565 |
|
| 2016 |
Petrone A, Cimino P, Donati G, Hratchian HP, Frisch MJ, Rega N. On the driving force of the excited state proton shuttle in the Green Fluorescent Protein: a TD-DFT study of the intrinsic reaction path. Journal of Chemical Theory and Computation. PMID 27571168 DOI: 10.1021/Acs.Jctc.6B00402 |
0.509 |
|
| 2016 |
Egidi F, Goings JJ, Frisch MJ, Li X. A Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures. Journal of Chemical Theory and Computation. PMID 27387787 DOI: 10.1021/Acs.Jctc.6B00474 |
0.553 |
|
| 2016 |
Janesko BG, Wiberg KB, Scalmani G, Frisch MJ. Electron Delocalization Range in Atoms and on Molecular Surfaces. Journal of Chemical Theory and Computation. PMID 27284687 DOI: 10.1021/Acs.Jctc.6B00343 |
0.499 |
|
| 2016 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. Journal of Computational Chemistry. 37: 861-70. PMID 26919703 DOI: 10.1002/Jcc.24282 |
0.544 |
|
| 2016 |
Wiberg KB, Frisch MJ. Effect of Conjugation on Electron Distributions. Separation of sigma and pi Terms. Journal of Chemical Theory and Computation. PMID 26845247 DOI: 10.1021/Acs.Jctc.5B01149 |
0.508 |
|
| 2016 |
Serber ER, Fava JL, Christon LM, Buxton AE, Goldberger JJ, Gold MR, Rodrigue JR, Frisch MB. Positive Psychotherapy to Improve Autonomic Function and Mood in ICD Patients (PAM-ICD): Rationale and Design of an RCT Currently Underway. Pacing and Clinical Electrophysiology : Pace. PMID 26813033 DOI: 10.1111/Pace.12820 |
0.405 |
|
| 2015 |
Janesko BG, Scalmani G, Frisch MJ. Quantifying Electron Delocalization in Electrides. Journal of Chemical Theory and Computation. PMID 26652208 DOI: 10.1021/Acs.Jctc.5B00993 |
0.491 |
|
| 2015 |
Ranasinghe DS, Frisch MJ, Petersson GA. A density functional for core-valence correlation energy. The Journal of Chemical Physics. 143: 214111. PMID 26646873 DOI: 10.1063/1.4935973 |
0.527 |
|
| 2015 |
Ranasinghe DS, Frisch MJ, Petersson GA. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar. The Journal of Chemical Physics. 143: 214110. PMID 26646872 DOI: 10.1063/1.4935972 |
0.489 |
|
| 2015 |
Janesko BG, Scalmani G, Frisch MJ. Quantifying solvated electrons' delocalization. Physical Chemistry Chemical Physics : Pccp. 17: 18305-17. PMID 25994586 DOI: 10.1039/C5Cp01967B |
0.505 |
|
| 2015 |
Goings JJ, Ding F, Frisch MJ, Li X. Stability of the complex generalized Hartree-Fock equations. The Journal of Chemical Physics. 142: 154109. PMID 25903868 DOI: 10.1063/1.4918561 |
0.502 |
|
| 2014 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C. Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. Journal of Chemical Theory and Computation. 10: 5577-85. PMID 26583240 DOI: 10.1021/Ct500868S |
0.501 |
|
| 2014 |
Lestrange PJ, Peng B, Ding F, Trucks GW, Frisch MJ, Li X. Density of States Guided Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 10: 1910-4. PMID 26580520 DOI: 10.1021/Ct400765A |
0.524 |
|
| 2014 |
Thompson LM, Lasoroski A, Champion PM, Sage JT, Frisch MJ, van Thor JJ, Bearpark MJ. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. Journal of Chemical Theory and Computation. 10: 751-66. PMID 26580050 DOI: 10.1021/Ct400664P |
0.481 |
|
| 2014 |
Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. The Journal of Physical Chemistry Letters. 5: 953-8. PMID 26270973 DOI: 10.1021/Jz5002506 |
0.491 |
|
| 2014 |
Ding F, Goings JJ, Frisch MJ, Li X. Ab initio non-relativistic spin dynamics. The Journal of Chemical Physics. 141: 214111. PMID 25481133 DOI: 10.1063/1.4902884 |
0.484 |
|
| 2014 |
Lipparini F, Scalmani G, Lagardère L, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. The Journal of Chemical Physics. 141: 184108. PMID 25399133 DOI: 10.1063/1.4901304 |
0.492 |
|
| 2014 |
Goings JJ, Caricato M, Frisch MJ, Li X. Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations. The Journal of Chemical Physics. 141: 164116. PMID 25362281 DOI: 10.1063/1.4898709 |
0.517 |
|
| 2014 |
Janesko BG, Scalmani G, Frisch MJ. How far do electrons delocalize? The Journal of Chemical Physics. 141: 144104. PMID 25318712 DOI: 10.1063/1.4897264 |
0.508 |
|
| 2014 |
Janesko BG, Scalmani G, Frisch MJ. Practical auxiliary basis implementation of Rung 3.5 functionals. The Journal of Chemical Physics. 141: 034103. PMID 25053297 DOI: 10.1063/1.4887085 |
0.479 |
|
| 2013 |
Rusakov AA, Frisch MJ, Scuseria GE. Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals. The Journal of Chemical Physics. 139: 114110. PMID 24070282 DOI: 10.1063/1.4821352 |
0.479 |
|
| 2012 |
May JW, Lehner JD, Frisch MJ, Li X. Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method. Journal of Chemical Theory and Computation. 8: 5175-9. PMID 26593207 DOI: 10.1021/Ct300702V |
0.485 |
|
| 2012 |
Austin A, Petersson GA, Frisch MJ, Dobek FJ, Scalmani G, Throssell K. A Density Functional with Spherical Atom Dispersion Terms. Journal of Chemical Theory and Computation. 8: 4989-5007. PMID 26593191 DOI: 10.1021/Ct300778E |
0.53 |
|
| 2012 |
Scalmani G, Frisch MJ. A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation. Journal of Chemical Theory and Computation. 8: 2193-6. PMID 26588951 DOI: 10.1021/ct300441z |
0.481 |
|
| 2012 |
Yamamura J, Kopp I, Frisch M, Fischer R, Valett K, Hecher K, Adam G, Wedegärtner U. Cardiac MRI of the fetal heart using a novel triggering method: initial results in an animal model. Journal of Magnetic Resonance Imaging : Jmri. 35: 1071-6. PMID 22246623 DOI: 10.1002/jmri.23541 |
0.407 |
|
| 2011 |
Caricato M, Trucks GW, Frisch MJ. Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. Journal of Chemical Theory and Computation. 7: 909-914. PMID 26606341 DOI: 10.1021/ct100636a |
0.529 |
|
| 2011 |
Caricato M, Vreven T, Trucks GW, Frisch MJ. Oscillator Strengths in ONIOM Excited State Calculations. Journal of Chemical Theory and Computation. 7: 180-187. PMID 26606231 DOI: 10.1021/ct1006289 |
0.56 |
|
| 2011 |
Liang W, Fischer SA, Frisch MJ, Li X. Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States. Journal of Chemical Theory and Computation. 7: 3540-7. PMID 26598252 DOI: 10.1021/Ct200485X |
0.528 |
|
| 2011 |
Cheeseman JR, Frisch MJ. Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities. Journal of Chemical Theory and Computation. 7: 3323-34. PMID 26598166 DOI: 10.1021/ct200507e |
0.482 |
|
| 2011 |
Trani F, Scalmani G, Zheng G, Carnimeo I, Frisch MJ, Barone V. Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. Journal of Chemical Theory and Computation. 7: 3304-13. PMID 26598164 DOI: 10.1021/Ct200461Y |
0.543 |
|
| 2011 |
Lipparini F, Scalmani G, Mennucci B, Frisch MJ. Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations. Journal of Chemical Theory and Computation. 7: 610-7. PMID 26596295 DOI: 10.1021/Ct1005906 |
0.499 |
|
| 2011 |
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. Oscillator Strength: How Does TDDFT Compare to EOM-CCSD? Journal of Chemical Theory and Computation. 7: 456-66. PMID 26596165 DOI: 10.1021/Ct100662N |
0.533 |
|
| 2011 |
Izmaylov AF, Mendive-Tapia D, Bearpark MJ, Robb MA, Tully JC, Frisch MJ. Nonequilibrium Fermi golden rule for electronic transitions through conical intersections. The Journal of Chemical Physics. 135: 234106. PMID 22191863 DOI: 10.1063/1.3667203 |
0.517 |
|
| 2011 |
Keith TA, Frisch MJ. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions. The Journal of Physical Chemistry. A. 115: 12879-94. PMID 21780749 DOI: 10.1021/jp2040086 |
0.526 |
|
| 2011 |
Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. The Journal of Chemical Physics. 135: 014105. PMID 21744886 DOI: 10.1063/1.3603450 |
0.548 |
|
| 2011 |
Caricato M, Scalmani G, Frisch MJ. Brueckner doubles coupled cluster method with the polarizable continuum model of solvation. The Journal of Chemical Physics. 134: 244113. PMID 21721618 DOI: 10.1063/1.3604560 |
0.519 |
|
| 2011 |
Hratchian HP, Frisch MJ. Integrating steepest-descent reaction pathways for large molecules. The Journal of Chemical Physics. 134: 204103. PMID 21639420 DOI: 10.1063/1.3593456 |
0.489 |
|
| 2011 |
Scalmani G, Frisch MJ. Comment on "A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach" [J. Chem. Phys. 133, 244111 (2010)]. The Journal of Chemical Physics. 134: 117101; author reply. PMID 21428670 DOI: 10.1063/1.3567489 |
0.433 |
|
| 2011 |
Helgeson MD, Lehman RA, Cooper P, Frisch M, Andersen RC, Bellabarba C. Retrospective review of lumbosacral dissociations in blast injuries. Spine. 36: E469-75. PMID 21358474 DOI: 10.1097/BRS.0b013e3182077fd7 |
0.37 |
|
| 2011 |
Yamamura J, Frisch M, Ecker H, Graessner J, Hecher K, Adam G, Wedegärtner U. Self-gating MR imaging of the fetal heart: comparison with real cardiac triggering. European Radiology. 21: 142-9. PMID 20676652 DOI: 10.1007/s00330-010-1911-7 |
0.385 |
|
| 2010 |
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. 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. Journal of Chemical Theory and Computation. 6: 370-83. PMID 26617296 DOI: 10.1021/Ct9005129 |
0.549 |
|
| 2010 |
Liang W, Chapman CT, Frisch MJ, Li X. Geometry Optimization with Multilayer Methods Using Least-Squares Minimization. Journal of Chemical Theory and Computation. 6: 3352-7. PMID 26617089 DOI: 10.1021/Ct100453X |
0.476 |
|
| 2010 |
Liang W, Wang H, Hung J, Li X, Frisch MJ. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate. Journal of Chemical Theory and Computation. 6: 2034-9. PMID 26615932 DOI: 10.1021/Ct100214X |
0.475 |
|
| 2010 |
Caricato M, Trucks GW, Frisch MJ. A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices. Journal of Chemical Theory and Computation. 6: 1966-70. PMID 26615925 DOI: 10.1021/ct100111w |
0.489 |
|
| 2010 |
Yamamura J, Schnackenburg B, Kooijmann H, Frisch M, Hecher K, Adam G, Wedegärtner U. Magnetic resonance angiography of fetal vessels: feasibility study in the sheep fetus. Japanese Journal of Radiology. 28: 720-6. PMID 21191736 DOI: 10.1007/s11604-010-0498-x |
0.388 |
|
| 2010 |
Hratchian HP, Frisch MJ, Schlegel HB. Steepest descent reaction path integration using a first-order predictor-corrector method. The Journal of Chemical Physics. 133: 224101. PMID 21171677 DOI: 10.1063/1.3514202 |
0.455 |
|
| 2010 |
Caricato M, Vreven T, Trucks GW, Frisch MJ. Link atom bond length effect in ONIOM excited state calculations. The Journal of Chemical Physics. 133: 054104. PMID 20707523 DOI: 10.1063/1.3474570 |
0.572 |
|
| 2010 |
Lipparini F, Scalmani G, Mennucci B, Cancès E, Caricato M, Frisch MJ. A variational formulation of the polarizable continuum model. The Journal of Chemical Physics. 133: 014106. PMID 20614958 DOI: 10.1063/1.3454683 |
0.54 |
|
| 2010 |
Wedegärtner U, Kooijman H, Yamamura J, Frisch M, Weber C, Buchert R, Huff A, Hecher K, Adam G. In vivo MRI measurement of fetal blood oxygen saturation in cardiac ventricles of fetal sheep: a feasibility study. Magnetic Resonance in Medicine : Official Journal of the Society of Magnetic Resonance in Medicine / Society of Magnetic Resonance in Medicine. 64: 32-41. PMID 20572133 DOI: 10.1002/mrm.22344 |
0.395 |
|
| 2010 |
Rostov IV, Amos RD, Kobayashi R, Scalmani G, Frisch MJ. Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP. The Journal of Physical Chemistry. B. 114: 5547-55. PMID 20369810 DOI: 10.1021/jp911329g |
0.507 |
|
| 2010 |
Scalmani G, Frisch MJ. Continuous surface charge polarizable continuum models of solvation. I. General formalism. The Journal of Chemical Physics. 132: 114110. PMID 20331284 DOI: 10.1063/1.3359469 |
0.51 |
|
| 2010 |
Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. The Journal of Chemical Physics. 132: 084102. PMID 20192285 DOI: 10.1063/1.3314221 |
0.553 |
|
| 2009 |
Barnes EC, Petersson GA, Montgomery JA, Frisch MJ, Martin JM. Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory. Journal of Chemical Theory and Computation. 5: 2687-93. PMID 26631782 DOI: 10.1021/Ct900260G |
0.478 |
|
| 2009 |
Lundberg M, Kawatsu T, Vreven T, Frisch MJ, Morokuma K. Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis. Journal of Chemical Theory and Computation. 5: 222-34. PMID 26609836 DOI: 10.1021/Ct800457G |
0.466 |
|
| 2009 |
Caricato M, Trucks GW, Frisch MJ. On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches. The Journal of Chemical Physics. 131: 174104. PMID 19894995 DOI: 10.1063/1.3255990 |
0.511 |
|
| 2009 |
Izmaylov AF, Tully JC, Frisch MJ. Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of Arabidopsis thaliana. The Journal of Physical Chemistry. A. 113: 12276-84. PMID 19863135 DOI: 10.1021/Jp900357F |
0.471 |
|
| 2009 |
Caricato M, Vreven T, Trucks GW, Frisch MJ, Wiberg KB. 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. The Journal of Chemical Physics. 131: 134105. PMID 19814541 DOI: 10.1063/1.3236938 |
0.556 |
|
| 2009 |
Yamamura J, Schnackenburg B, Kooijmann H, Frisch M, Hecher K, Adam G, Wedegärtner U. High resolution MR imaging of the fetal heart with cardiac triggering: a feasibility study in the sheep fetus. European Radiology. 19: 2383-90. PMID 19430796 DOI: 10.1007/s00330-009-1420-8 |
0.41 |
|
| 2008 |
Hall KF, Vreven T, Frisch MJ, Bearpark MJ. Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181. Journal of Molecular Biology. 383: 106-21. PMID 18721811 DOI: 10.1016/j.jmb.2008.08.007 |
0.51 |
|
| 2008 |
Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. The Journal of Chemical Physics. 128: 034107. PMID 18205488 DOI: 10.1063/1.2814164 |
0.535 |
|
| 2008 |
Mennucci B, Caricato M, Ingrosso F, Cappelli C, Cammi R, Tomasi J, Scalmani G, Frisch MJ. How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media. The Journal of Physical Chemistry. B. 112: 414-23. PMID 18004838 DOI: 10.1021/Jp076138M |
0.511 |
|
| 2007 |
Improta R, Scalmani G, Frisch MJ, Barone V. Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach. The Journal of Chemical Physics. 127: 074504. PMID 17718617 DOI: 10.1063/1.2757168 |
0.535 |
|
| 2007 |
Yang R, Rendell AP, Frisch MJ. Automatically generated Coulomb fitting basis sets: design and accuracy for systems containing H to Kr. The Journal of Chemical Physics. 127: 074102. PMID 17718601 DOI: 10.1063/1.2752807 |
0.523 |
|
| 2007 |
Jacquemin D, Perpète EA, Medved' M, Scalmani G, Frisch MJ, Kobayashi R, Adamo C. First hyperpolarizability of polymethineimine with long-range corrected functionals. The Journal of Chemical Physics. 126: 191108. PMID 17523788 DOI: 10.1063/1.2741246 |
0.504 |
|
| 2007 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C. Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. The Journal of Chemical Physics. 126: 144105. PMID 17444699 DOI: 10.1063/1.2715573 |
0.535 |
|
| 2006 |
Deng W, Cheeseman JR, Frisch MJ. Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence. Journal of Chemical Theory and Computation. 2: 1028-37. PMID 26633062 DOI: 10.1021/ct600110u |
0.502 |
|
| 2006 |
Li X, Frisch MJ. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method. Journal of Chemical Theory and Computation. 2: 835-9. PMID 26626690 DOI: 10.1021/Ct050275A |
0.472 |
|
| 2006 |
Vreven T, Byun KS, Komáromi I, Dapprich S, Montgomery JA, Morokuma K, Frisch MJ. Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. Journal of Chemical Theory and Computation. 2: 815-26. PMID 26626688 DOI: 10.1021/Ct050289G |
0.504 |
|
| 2006 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I, Adamo C. Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. The Journal of Chemical Physics. 125: 164324. PMID 17092090 DOI: 10.1063/1.2361290 |
0.515 |
|
| 2006 |
Izmaylov AF, Scuseria GE, Frisch MJ. Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems. The Journal of Chemical Physics. 125: 104103. PMID 16999511 DOI: 10.1063/1.2347713 |
0.535 |
|
| 2006 |
Wood GP, Radom L, Petersson GA, Barnes EC, Frisch MJ, Montgomery JA. A restricted-open-shell complete-basis-set model chemistry. The Journal of Chemical Physics. 125: 094106. PMID 16965071 DOI: 10.1063/1.2335438 |
0.509 |
|
| 2006 |
Improta R, Barone V, Scalmani G, Frisch MJ. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. The Journal of Chemical Physics. 125: 054103. PMID 16942199 DOI: 10.1063/1.2222364 |
0.564 |
|
| 2006 |
Petersson GA, Malick DK, Frisch MJ, Braunstein M. The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit. The Journal of Chemical Physics. 125: 44107. PMID 16942134 DOI: 10.1063/1.2212930 |
0.514 |
|
| 2006 |
Prabhakar R, Vreven T, Frisch MJ, Morokuma K, Musaev DG. Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study. The Journal of Physical Chemistry. B. 110: 13608-13. PMID 16821888 DOI: 10.1021/Jp0619181 |
0.476 |
|
| 2006 |
Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V. 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. The Journal of Chemical Physics. 124: 94107. PMID 16526845 DOI: 10.1063/1.2173258 |
0.535 |
|
| 2006 |
Gustavsson T, Bányász A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R. Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. Journal of the American Chemical Society. 128: 607-19. PMID 16402849 DOI: 10.1021/Ja056181S |
0.515 |
|
| 2005 |
Fermann JT, Moniz T, Kiowski O, McIntire TJ, Auerbach SM, Vreven T, Frisch MJ. Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations. Journal of Chemical Theory and Computation. 1: 1232-9. PMID 26631667 DOI: 10.1021/Ct0501203 |
0.468 |
|
| 2005 |
Hasegawa JY, Takata K, Miyahara T, Neya S, Frisch MJ, Nakatsuji H. Excited states of porphyrin isomers and porphycene derivatives: a SAC-CI study. The Journal of Physical Chemistry. A. 109: 3187-200. PMID 16833648 DOI: 10.1021/Jp0403801 |
0.498 |
|
| 2005 |
Wilson SM, Wiberg KB, Cheeseman JR, Frisch MJ, Vaccaro PH. Nonresonant optical activity of isolated organic molecules. The Journal of Physical Chemistry. A. 109: 11752-64. PMID 16366625 DOI: 10.1021/Jp054283Z |
0.466 |
|
| 2005 |
Petersson GA, Malick DK, Frisch MJ, Braunstein M. The convergence of complete active space self-consistent-field energies to the complete basis set limit. The Journal of Chemical Physics. 123: 074111. PMID 16229563 DOI: 10.1063/1.1999630 |
0.504 |
|
| 2005 |
Li X, Tully JC, Schlegel HB, Frisch MJ. Ab initio Ehrenfest dynamics. The Journal of Chemical Physics. 123: 084106. PMID 16164281 DOI: 10.1063/1.2008258 |
0.5 |
|
| 2005 |
Iyengar SS, Schlegel HB, Scuseria GE, Millam JM, Frisch MJ. 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)]. The Journal of Chemical Physics. 123: 27101; author reply . PMID 16050773 DOI: 10.1063/1.1944720 |
0.434 |
|
| 2005 |
Frisch MB, Clark MP, Rouse SV, Rudd MD, Paweleck JK, Greenstone A, Kopplin DA. Predictive and treatment validity of life satisfaction and the quality of life inventory. Assessment. 12: 66-78. PMID 15695744 DOI: 10.1177/1073191104268006 |
0.388 |
|
| 2004 |
Iyengar SS, Frisch MJ. Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis. The Journal of Chemical Physics. 121: 5061-70. PMID 15352796 DOI: 10.1063/1.1780157 |
0.534 |
|
| 2004 |
Huprich SK, Frisch MB. The Depressive Personality Disorder Inventory and its relationship to quality of life, hopefulness, and optimism. Journal of Personality Assessment. 83: 22-8. PMID 15271593 DOI: 10.1207/s15327752jpa8301_03 |
0.403 |
|
| 2004 |
Ishida M, Toyota K, Ehara M, Frisch MJ, Nakatsuji H. Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states. The Journal of Chemical Physics. 120: 2593-605. PMID 15268403 DOI: 10.1063/1.1637033 |
0.533 |
|
| 2003 |
Vreven T, Morokuma K, Farkas O, Schlegel HB, Frisch MJ. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. Journal of Computational Chemistry. 24: 760-9. PMID 12666168 DOI: 10.1002/Jcc.10156 |
0.473 |
|
| 2002 |
Greenberg M, Lewis D, Frisch M. Local and interregional economic analysis of large US Department of Energy waste management projects. Waste Management (New York, N.Y.). 22: 643-55. PMID 12214976 DOI: 10.1016/S0956-053X(01)00047-2 |
0.547 |
|
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