| Year |
Citation |
Score |
| 2024 |
Bartlett RJ. Perspective on Coupled-cluster Theory. The evolution toward simplicity in quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 26: 8013-8037. PMID 38390989 DOI: 10.1039/d3cp03853j |
0.369 |
|
| 2024 |
Pavlicek A, Windom ZW, Perera A, Bartlett RJ. A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules. The Journal of Chemical Physics. 160. PMID 38180255 DOI: 10.1063/5.0177136 |
0.378 |
|
| 2023 |
Ravi M, Perera A, Park YC, Bartlett RJ. Excited states with pair coupled cluster doubles tailored coupled cluster theory. The Journal of Chemical Physics. 159. PMID 37655762 DOI: 10.1063/5.0161368 |
0.384 |
|
| 2023 |
Hirata S, Shigeta Y, Xantheas SS, Bartlett RJ. Helical Organic and Inorganic Polymers. The Journal of Physical Chemistry. B. PMID 37018238 DOI: 10.1021/acs.jpcb.3c00620 |
0.529 |
|
| 2023 |
Rishi V, Ravi M, Perera A, Bartlett RJ. Doubly Excited States with Modified Coupled Cluster Models: A Reliable Compromise between Cost and Accuracy? The Journal of Physical Chemistry. A. PMID 36640093 DOI: 10.1021/acs.jpca.2c07697 |
0.341 |
|
| 2022 |
Park YC, Perera A, Bartlett RJ. Density functionals for core excitations. The Journal of Chemical Physics. 157: 094107. PMID 36075732 DOI: 10.1063/5.0111095 |
0.34 |
|
| 2022 |
Windom ZW, Perera A, Bartlett RJ. Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene. The Journal of Chemical Physics. 156: 204308. PMID 35649853 DOI: 10.1063/5.0086158 |
0.392 |
|
| 2022 |
Windom ZW, Perera A, Bartlett RJ. Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory. The Journal of Chemical Physics. 156: 094107. PMID 35259910 DOI: 10.1063/5.0069928 |
0.324 |
|
| 2021 |
Park YC, Perera A, Bartlett RJ. Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation. The Journal of Chemical Physics. 155: 094103. PMID 34496593 DOI: 10.1063/5.0059276 |
0.303 |
|
| 2021 |
Mendes RA, Haiduke RLA, Bartlett RJ. The Devil's Triangle of Kohn-Sham density functional theory and excited states. The Journal of Chemical Physics. 154: 074106. PMID 33607901 DOI: 10.1063/5.0035446 |
0.324 |
|
| 2020 |
Bartlett RJ, Park YC, Bauman NP, Melnichuk A, Ranasinghe D, Ravi M, Perera A. Index of multi-determinantal and multi-reference character in coupled-cluster theory. The Journal of Chemical Physics. 153: 234103. PMID 33353328 DOI: 10.1063/5.0029339 |
0.836 |
|
| 2020 |
Rishi V, Perera A, Bartlett RJ. A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory. The Journal of Chemical Physics. 153: 234101. PMID 33353322 DOI: 10.1063/5.0023862 |
0.395 |
|
| 2020 |
Perera A, Bartlett RJ, Sanders BA, Lotrich VF, Byrd JN. Advanced concepts in electronic structure (ACES) software programs. The Journal of Chemical Physics. 152: 184105. PMID 32414257 DOI: 10.1063/5.0002581 |
0.708 |
|
| 2019 |
Park YC, Perera A, Bartlett RJ. Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches. The Journal of Chemical Physics. 151: 164117. PMID 31675901 DOI: 10.1063/1.5117841 |
0.484 |
|
| 2019 |
Bartlett RJ. Adventures in DFT by a wavefunction theorist. The Journal of Chemical Physics. 151: 160901. PMID 31675863 DOI: 10.1063/1.5116338 |
0.433 |
|
| 2019 |
Bokhan D, Trubnikov DN, Perera A, Bartlett RJ. Similarity-transformed equation-of-motion coupled-cluster singles and doubles method with spin-orbit effects for excited states. The Journal of Chemical Physics. 151: 134110. PMID 31594332 DOI: 10.1063/1.5121373 |
0.786 |
|
| 2019 |
Ranasinghe DS, Margraf JT, Perera A, Bartlett RJ. Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals. The Journal of Chemical Physics. 150: 074108. PMID 30795671 DOI: 10.1063/1.5084728 |
0.845 |
|
| 2019 |
Rishi V, Perera A, Bartlett RJ. Behind the success of modified coupled-cluster methods: addition by subtraction Molecular Physics. 117: 2201-2216. DOI: 10.1080/00268976.2018.1492748 |
0.409 |
|
| 2019 |
Bokhan D, Trubnikov DN, Perera A, Bartlett RJ. Spin-orbit split ionized and electron-attached states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors Chemical Physics Letters. 730: 372-377. DOI: 10.1016/J.Cplett.2019.06.036 |
0.785 |
|
| 2018 |
Jin Y, Bartlett RJ. Perturbation Improved Natural Linear-Scaled Coupled-Cluster Method and Its Application to Conformational Analysis. The Journal of Physical Chemistry. A. PMID 30585491 DOI: 10.1021/Acs.Jpca.8B07947 |
0.484 |
|
| 2018 |
Park YC, Perera A, Bartlett RJ. Low scaling EOM-CCSD and EOM-MBPT(2) method with natural transition orbitals. The Journal of Chemical Physics. 149: 184103. PMID 30441920 DOI: 10.1063/1.5045340 |
0.462 |
|
| 2018 |
Haiduke RLA, Bartlett RJ. Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory? The Journal of Chemical Physics. 149: 131101. PMID 30292196 DOI: 10.1063/1.5052442 |
0.498 |
|
| 2018 |
Claudino D, Bartlett RJ. Coupled-cluster based basis sets for valence correlation calculations. New primitives, frozen atomic natural orbitals, and basis sets from double to hextuple zeta for atoms H, He, and B-Ne. The Journal of Chemical Physics. 149: 064105. PMID 30111150 DOI: 10.1063/1.5039741 |
0.833 |
|
| 2018 |
Jin Y, Bartlett RJ. Accurate computation of X-ray absorption spectra with ionization potential optimized global hybrid functional. The Journal of Chemical Physics. 149: 064111. PMID 30111144 DOI: 10.1063/1.5038434 |
0.398 |
|
| 2018 |
Margraf JT, Bartlett R. Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins. The Journal of Chemical Physics. 148: 221103. PMID 29907011 DOI: 10.1063/1.5040164 |
0.711 |
|
| 2018 |
Haiduke RLA, Bartlett RJ. Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory. The Journal of Chemical Physics. 148: 184106. PMID 29764154 DOI: 10.1063/1.5025723 |
0.449 |
|
| 2018 |
Lutz JJ, Duan XF, Ranasinghe DS, Jin Y, Margraf JT, Perera A, Burggraf LW, Bartlett RJ. Valence and charge-transfer optical properties for some SiC (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy. The Journal of Chemical Physics. 148: 174309. PMID 29739206 DOI: 10.1063/1.5022701 |
0.832 |
|
| 2018 |
Lutz JJ, Nooijen M, Perera A, Bartlett RJ. Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules. The Journal of Chemical Physics. 148: 164102. PMID 29716199 DOI: 10.1063/1.5025170 |
0.813 |
|
| 2018 |
Craig SM, Johnson CJ, Ranasinghe DS, Perera A, Bartlett RJ, Berman MR, Johnson MA. Vibrational Characterization of Radical Ion Adducts Between Imidazole and CO. The Journal of Physical Chemistry. A. PMID 29608067 DOI: 10.1021/Acs.Jpca.8B01883 |
0.754 |
|
| 2018 |
Bokhan D, Trubnikov DN, Perera A, Bartlett RJ. Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors Chemical Physics Letters. 698: 171-175. DOI: 10.1016/J.Cplett.2018.03.027 |
0.801 |
|
| 2018 |
Bokhan D, Trubnikov DN, Perera A, Bartlett RJ. Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods Chemical Physics Letters. 692: 191-195. DOI: 10.1016/J.Cplett.2017.12.040 |
0.794 |
|
| 2017 |
Ranasinghe DS, Perera A, Bartlett RJ. A note on the accuracy of KS-DFT densities. The Journal of Chemical Physics. 147: 204103. PMID 29195287 DOI: 10.1063/1.5001939 |
0.776 |
|
| 2017 |
Margraf JT, Perera A, Lutz JJ, Bartlett RJ. Single-reference coupled cluster theory for multi-reference problems. The Journal of Chemical Physics. 147: 184101. PMID 29141413 DOI: 10.1063/1.5003128 |
0.822 |
|
| 2017 |
Bokhan D, Perera A, Trubnikov DN, Bartlett RJ. Excitation energies with spin-orbit couplings using equation-of-motion coupled-cluster singles and doubles eigenvectors. The Journal of Chemical Physics. 147: 164118. PMID 29096457 DOI: 10.1063/1.4997376 |
0.777 |
|
| 2017 |
Rishi V, Perera A, Nooijen M, Bartlett RJ. Excited states from modified coupled cluster methods: Are they any better than EOM CCSD? The Journal of Chemical Physics. 146: 144104. PMID 28411589 DOI: 10.1063/1.4979078 |
0.706 |
|
| 2017 |
Margraf JT, Ranasinghe DS, Bartlett RJ. Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets. Physical Chemistry Chemical Physics : Pccp. PMID 28361143 DOI: 10.1039/C7Cp00757D |
0.807 |
|
| 2017 |
Ranasinghe DS, Margraf JT, Jin Y, Bartlett RJ. Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error? The Journal of Chemical Physics. 146: 034102. PMID 28109216 DOI: 10.1063/1.4973727 |
0.792 |
|
| 2017 |
Bazante AP, Perera A, Bartlett RJ. Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF Chemical Physics Letters. 683: 68-75. DOI: 10.1016/J.Cplett.2017.05.017 |
0.828 |
|
| 2017 |
Bokhan D, Trubnikov DN, Perera A, Bartlett RJ. Explicitly-correlated coupled cluster method for long-range dispersion coefficients Chemical Physics Letters. 672: 133-136. DOI: 10.1016/J.Cplett.2017.01.049 |
0.792 |
|
| 2017 |
Bartlett RJ, Ranasinghe DS. The power of exact conditions in electronic structure theory Chemical Physics Letters. 669: 54-70. DOI: 10.1016/J.Cplett.2016.12.017 |
0.776 |
|
| 2016 |
Bokhan D, Trubnikov DN, Perera A, Bartlett RJ. Explicitly correlated coupled-cluster theory for static polarizabilities. The Journal of Chemical Physics. 145: 134104. PMID 27782408 DOI: 10.1063/1.4963748 |
0.804 |
|
| 2016 |
Molt RW, Watson T, Bazanté AP, Bartlett RJ, Richards NG. Gas phase RDX decomposition pathways using coupled cluster theory. Physical Chemistry Chemical Physics : Pccp. 18: 26069-26077. PMID 27711737 DOI: 10.1039/C6Cp05121A |
0.827 |
|
| 2016 |
Margraf JT, Verma P, Bartlett RJ. Ionization potential optimized double-hybrid density functional approximations. The Journal of Chemical Physics. 145: 104106. PMID 27634250 DOI: 10.1063/1.4962354 |
0.79 |
|
| 2016 |
Verma P, Bartlett RJ. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials. The Journal of Chemical Physics. 145: 034108. PMID 27448875 DOI: 10.1063/1.4955194 |
0.671 |
|
| 2016 |
Jin Y, Bartlett RJ. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory. The Journal of Chemical Physics. 145: 034107. PMID 27448874 DOI: 10.1063/1.4955497 |
0.406 |
|
| 2016 |
Byrd JN, Lutz JJ, Jin Y, Ranasinghe DS, Montgomery JA, Perera A, Duan XF, Burggraf LW, Sanders BA, Bartlett RJ. Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks. The Journal of Chemical Physics. 145: 024312. PMID 27421410 DOI: 10.1063/1.4955196 |
0.843 |
|
| 2016 |
Claudino D, Gargano R, Bartlett RJ. Erratum: "Coupled-cluster based basis sets for valence correlation calculations" [J. Chem. Phys. 144, 104106 (2016)]. The Journal of Chemical Physics. 145: 019901. PMID 27394127 DOI: 10.1063/1.4954989 |
0.82 |
|
| 2016 |
Bokhan D, Trubnikov DN, Bartlett RJ. Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions. The Journal of Chemical Physics. 144: 234107. PMID 27334154 DOI: 10.1063/1.4954065 |
0.793 |
|
| 2016 |
Rishi V, Perera A, Bartlett RJ. Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule. The Journal of Chemical Physics. 144: 124117. PMID 27036437 DOI: 10.1063/1.4944087 |
0.515 |
|
| 2016 |
Claudino D, Gargano R, Bartlett RJ. Coupled-cluster based basis sets for valence correlation calculations. The Journal of Chemical Physics. 144: 104106. PMID 26979680 DOI: 10.1063/1.4943275 |
0.819 |
|
| 2016 |
Margraf JT, Claudino D, Bartlett RJ. Determination of consistent semiempirical one-centre integrals based on coupled-cluster theory Molecular Physics. 115: 538-544. DOI: 10.1080/00268976.2016.1200755 |
0.838 |
|
| 2015 |
Byrd JN, Rishi V, Perera A, Bartlett RJ. Approximating electronically excited states with equation-of-motion linear coupled-cluster theory. The Journal of Chemical Physics. 143: 164103. PMID 26520494 DOI: 10.1063/1.4934232 |
0.788 |
|
| 2015 |
Bokhan D, Trubnikov DN, Bartlett RJ. Explicitly correlated similarity transformed equation-of-motion coupled-cluster method. The Journal of Chemical Physics. 143: 074111. PMID 26298119 DOI: 10.1063/1.4928736 |
0.798 |
|
| 2015 |
Bazante AP, Davidson ER, Bartlett RJ. The benzene radical anion: A computationally demanding prototype for aromatic anions. The Journal of Chemical Physics. 142: 204304. PMID 26026444 DOI: 10.1063/1.4921261 |
0.841 |
|
| 2015 |
Molt RW, Lecher AM, Clark T, Bartlett RJ, Richards NG. Facile C(sp(2))-C(sp(2)) bond cleavage in oxalic acid-derived radicals. Journal of the American Chemical Society. 137: 3248-52. PMID 25702589 DOI: 10.1021/Ja510666R |
0.784 |
|
| 2015 |
Byrd JN, Jindal N, Molt RW, Bartlett RJ, Sanders BA, Lotrich VF. Molecular cluster perturbation theory. I. Formalism Molecular Physics. DOI: 10.1080/00268976.2015.1036145 |
0.84 |
|
| 2015 |
Bokhan D, Trubnikov DN, Bartlett RJ. Explicitly correlated similarity transformed equation-of-motion coupled-cluster method Journal of Chemical Physics. 143. DOI: 10.1063/1.4928736 |
0.75 |
|
| 2015 |
Jin Y, Perera A, Bartlett RJ. Spectroscopic analysis of diphosphatriazolate anion (P2N3 -) by coupled-cluster methods as a step toward N5 - Chemical Physics Letters. 640: 68-71. DOI: 10.1016/J.Cplett.2015.10.014 |
0.536 |
|
| 2015 |
Jin Y, Perera A, Lotrich VF, Bartlett RJ. Coupled cluster geometries and energies of C20 carbon cluster isomers - A new benchmark study Chemical Physics Letters. 629: 76-80. DOI: 10.1016/J.Cplett.2015.04.006 |
0.467 |
|
| 2014 |
Ghosh A, Vaval N, Pal S, Bartlett RJ. Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO₂⁻ anion. The Journal of Chemical Physics. 141: 164113. PMID 25362278 DOI: 10.1063/1.4899280 |
0.604 |
|
| 2014 |
Byrd JN, Lotrich VF, Bartlett RJ. Correlation correction to configuration interaction singles from coupled cluster perturbation theory. The Journal of Chemical Physics. 140: 234108. PMID 24952524 DOI: 10.1063/1.4883741 |
0.785 |
|
| 2014 |
Verma P, Bartlett RJ. Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials. The Journal of Chemical Physics. 140: 18A534. PMID 24832342 DOI: 10.1063/1.4871409 |
0.677 |
|
| 2014 |
Maity S, Parker DS, Kaiser RI, Ganoe B, Fau S, Perera A, Bartlett RJ. Gas-Phase Synthesis of Boronylallene (H2CCCH(BO)) under Single Collision Conditions: A Crossed Molecular Beams and Computational Study. The Journal of Physical Chemistry. A. PMID 24806514 DOI: 10.1021/Jp501595N |
0.319 |
|
| 2014 |
Kelly TP, Perera A, Bartlett RJ, Greer JC. Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO. The Journal of Chemical Physics. 140: 084114. PMID 24588155 DOI: 10.1063/1.4866609 |
0.659 |
|
| 2014 |
Melnichuk A, Bartlett RJ. Relaxed active space: fixing tailored-CC with high order coupled cluster. II. The Journal of Chemical Physics. 140: 064113. PMID 24527906 DOI: 10.1063/1.4862676 |
0.811 |
|
| 2014 |
Byrd JN, Bartlett RJ, Montgomery JA. At what chain length do unbranched alkanes prefer folded conformations? The Journal of Physical Chemistry. A. 118: 1706-12. PMID 24524689 DOI: 10.1021/Jp4121854 |
0.789 |
|
| 2014 |
Lyakh DI, Bartlett RJ. Algebraic connectivity analysis in molecular electronic structure theory II: Total exponential formulation of second-quantised correlated methods Molecular Physics. 112: 213-260. DOI: 10.1080/00268976.2013.807946 |
0.461 |
|
| 2014 |
Bokhan D, Trubnikov DN, Musia? M, Bartlett RJ. Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approaches Chemical Physics Letters. 610: 173-178. DOI: 10.1016/J.Cplett.2014.07.001 |
0.798 |
|
| 2014 |
Chen H, Perera A, Watson T, Bartlett RJ. Theoretical study of low-lying excited states of HSX (X = F, Cl, Br, I) Chemical Physics Letters. 602: 34-39. DOI: 10.1016/J.Cplett.2014.04.008 |
0.425 |
|
| 2014 |
Perera A, Bartlett RJ. Geometric metastability in molecules as a way to enhance energy storage Advances in Quantum Chemistry. 69: 147-170. DOI: 10.1016/B978-0-12-800345-9.00004-0 |
0.333 |
|
| 2014 |
Rishi V, Perera A, Bartlett R. Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1515-4 |
0.476 |
|
| 2014 |
Perera A, Molt RW, Lotrich VF, Bartlett RJ. Singlet-triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1514-5 |
0.806 |
|
| 2013 |
Musia? M, Kowalska-Szojda K, Lyakh DI, Bartlett RJ. Potential energy curves via double electron-attachment calculations: dissociation of alkali metal dimers. The Journal of Chemical Physics. 138: 194103. PMID 23697405 DOI: 10.1063/1.4804164 |
0.478 |
|
| 2013 |
Molt RW, Watson T, Bazanté AP, Bartlett RJ. The great diversity of HMX conformers: probing the potential energy surface using CCSD(T). The Journal of Physical Chemistry. A. 117: 3467-74. PMID 23477630 DOI: 10.1021/Jp311073M |
0.813 |
|
| 2013 |
Szalay PG, Watson T, Perera A, Lotrich V, Bartlett RJ. Benchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs. The Journal of Physical Chemistry. A. 117: 3149-57. PMID 23473108 DOI: 10.1021/Jp3100975 |
0.43 |
|
| 2013 |
Watson TJ, Lotrich VF, Szalay PG, Perera A, Bartlett RJ. Benchmarking for perturbative triple-excitations in EE-EOM-CC methods. The Journal of Physical Chemistry. A. 117: 2569-79. PMID 23406329 DOI: 10.1021/Jp308634Q |
0.405 |
|
| 2013 |
Molt RW, Bazanté A, Watson T, Bartlett RJ. Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies. Journal of Molecular Modeling. 19: 2821-4. PMID 23179766 DOI: 10.1007/S00894-012-1663-1 |
0.797 |
|
| 2013 |
Watson TJ, Bartlett RJ. Infinite order relaxation effects for core ionization energies with a variational coupled cluster ansatz Chemical Physics Letters. 555: 235-238. DOI: 10.1016/J.Cplett.2012.08.046 |
0.52 |
|
| 2012 |
Musia? M, Olszówka M, Lyakh DI, Bartlett RJ. The equation-of-motion coupled cluster method for triple electron attached states. The Journal of Chemical Physics. 137: 174102. PMID 23145712 DOI: 10.1063/1.4763354 |
0.464 |
|
| 2012 |
Molt RW, Bartlett RJ, Watson T, Bazanté AP. Conformers of CL-20 explosive and ab initio refinement using perturbation theory: implications to detonation mechanisms. The Journal of Physical Chemistry. A. 116: 12129-35. PMID 23136867 DOI: 10.1021/Jp305443H |
0.803 |
|
| 2012 |
Verma P, Bartlett RJ. Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist? The Journal of Chemical Physics. 137: 134102. PMID 23039580 DOI: 10.1063/1.4755818 |
0.672 |
|
| 2012 |
Szalay PG, Watson T, Perera A, Lotrich V, Fogarasi G, Bartlett RJ. Benchmark studies on the building blocks of DNA. 2. Effect of biological environment on the electronic excitation spectrum of nucleobases. The Journal of Physical Chemistry. A. 116: 8851-60. PMID 22845884 DOI: 10.1021/Jp305130Q |
0.453 |
|
| 2012 |
Szalay PG, Watson T, Perera A, Lotrich VF, Bartlett RJ. Benchmark studies on the building blocks of DNA. 1. Superiority of coupled cluster methods in describing the excited states of nucleobases in the Franck-Condon region. The Journal of Physical Chemistry. A. 116: 6702-10. PMID 22587574 DOI: 10.1021/Jp300977A |
0.467 |
|
| 2012 |
Verma P, Bartlett RJ. Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond. The Journal of Chemical Physics. 136: 044105. PMID 22299859 DOI: 10.1063/1.3678180 |
0.672 |
|
| 2012 |
Lyakh DI, Musia? M, Lotrich VF, Bartlett RJ. Multireference nature of chemistry: the coupled-cluster view. Chemical Reviews. 112: 182-243. PMID 22220988 DOI: 10.1021/Cr2001417 |
0.395 |
|
| 2012 |
Lyakh DI, Bartlett RJ. A remark on the disconnected nature of Lagrange equations in the context of a linear-scaling implementation of the coupled-cluster energy gradients Molecular Physics. 110: 2343-2348. DOI: 10.1080/00268976.2012.679639 |
0.497 |
|
| 2012 |
Verma P, Perera A, Bartlett RJ. Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states Chemical Physics Letters. 524: 10-15. DOI: 10.1016/J.Cplett.2011.12.017 |
0.651 |
|
| 2012 |
Bartlett RJ. Coupled-cluster theory and its equation-of-motion extensions Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 126-138. DOI: 10.1002/Wcms.76 |
0.482 |
|
| 2011 |
Musiał M, Kucharski SA, Bartlett RJ. Multireference Double Electron Attached Coupled Cluster Method with Full Inclusion of the Connected Triple Excitations: MR-DA-CCSDT. Journal of Chemical Theory and Computation. 7: 3088-96. PMID 26598152 DOI: 10.1021/Ct200195Q |
0.44 |
|
| 2011 |
Grabowski I, Teale AM, ?miga S, Bartlett RJ. Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential. The Journal of Chemical Physics. 135: 114111. PMID 21950854 DOI: 10.1063/1.3636114 |
0.464 |
|
| 2011 |
Musia? M, Bartlett RJ. Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces. The Journal of Chemical Physics. 135: 044121. PMID 21806104 DOI: 10.1063/1.3615500 |
0.451 |
|
| 2011 |
Melnichuk A, Bartlett RJ. Gas phase solvatochromic effects of phenol and naphthol photoacids. The Journal of Chemical Physics. 134: 244303. PMID 21721626 DOI: 10.1063/1.3603456 |
0.461 |
|
| 2011 |
Lotrich V, Bartlett RJ. External coupled-cluster perturbation theory: description and application to weakly interaction dimers. Corrections to the random phase approximation. The Journal of Chemical Physics. 134: 184108. PMID 21568498 DOI: 10.1063/1.3570573 |
0.482 |
|
| 2011 |
Musia? M, Perera A, Bartlett RJ. Multireference coupled-cluster theory: the easy way. The Journal of Chemical Physics. 134: 114108. PMID 21428608 DOI: 10.1063/1.3567115 |
0.477 |
|
| 2011 |
Musia? M, Bartlett RJ. Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx. The Journal of Chemical Physics. 134: 034106. PMID 21261329 DOI: 10.1063/1.3511783 |
0.368 |
|
| 2011 |
Molt RW, Watson T, Lotrich VF, Bartlett RJ. RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: insights into decomposition mechanism. The Journal of Physical Chemistry. A. 115: 884-90. PMID 21210658 DOI: 10.1021/Jp109695V |
0.796 |
|
| 2011 |
Musia? M, Kucharski SA, Bartlett RJ. Multireference double electron attached coupled cluster method with full inclusion of the connected triple excitations: MR-DA-CCSDT Journal of Chemical Theory and Computation. 7: 3088-3096. DOI: 10.1021/ct200195q |
0.313 |
|
| 2011 |
Lyakh DI, Lotrich VF, Bartlett RJ. The 'tailored' CCSD(T) description of the automerization of cyclobutadiene Chemical Physics Letters. 501: 166-171. DOI: 10.1016/J.Cplett.2010.11.058 |
0.405 |
|
| 2011 |
Altun A, Bartlett RJ, Bergonzo C, Braun AR, Bylaska EJ, Daniel Crawford T, de Jong WA, Deumens E, Erik Nielsen J, Fortenberry RC, Govind N, Hayat S, Helms V, Jindal N, Johnston MA, et al. Contributors Annual Reports in Computational Chemistry. 7: ix-xi. DOI: 10.1016/B978-0-444-53835-2.00017-1 |
0.353 |
|
| 2011 |
Deumens E, Lotrich VF, Perera AS, Bartlett RJ, Jindal N, Sanders BA. The Super Instruction Architecture. A Framework for High-Productivity Parallel Implementation of Coupled-Cluster Methods on Petascale Computers Annual Reports in Computational Chemistry. 7: 179-191. DOI: 10.1016/B978-0-444-53835-2.00008-0 |
0.385 |
|
| 2011 |
Deumens E, Lotrich VF, Perera A, Ponton MJ, Sanders BA, Bartlett RJ. Software design of ACES III with the super instruction architecture Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 895-901. DOI: 10.1002/Wcms.77 |
0.339 |
|
| 2010 |
Lyakh DI, Bartlett RJ. An adaptive coupled-cluster theory: @CC approach. The Journal of Chemical Physics. 133: 244112. PMID 21197981 DOI: 10.1063/1.3515476 |
0.476 |
|
| 2010 |
Zhang F, Maksyutenko P, Kaiser RI, Mebel AM, Gregušová A, Perera SA, Bartlett RJ. On the directed gas phase synthesis of the imidoborane molecule (HNBH)--an isoelectronic molecule of acetylene (HCCH). The Journal of Physical Chemistry. A. 114: 12148-54. PMID 21038899 DOI: 10.1021/Jp107210D |
0.364 |
|
| 2010 |
Musial M, Bartlett RJ. Improving upon CCSD(TQ(f)) for potential energy surfaces: ΛCCSD(TQ(f)) models. The Journal of Chemical Physics. 133: 104102. PMID 20849159 DOI: 10.1063/1.3475569 |
0.358 |
|
| 2010 |
Melnichuk A, Perera A, Bartlett RJ. Ab initio simulation of UV/vis absorption spectra for atmospheric modeling: method design for medium-sized molecules. Physical Chemistry Chemical Physics : Pccp. 12: 9726-35. PMID 20552115 DOI: 10.1039/C001906B |
0.401 |
|
| 2010 |
Bartlett RJ. Ab initio DFT and its role in electronic structure theory Molecular Physics. 108: 3299-3311. DOI: 10.1080/00268976.2010.532818 |
0.45 |
|
| 2010 |
Bartlett RJ. The coupled-cluster revolution Molecular Physics. 108: 2905-2920. DOI: 10.1080/00268976.2010.531773 |
0.444 |
|
| 2010 |
Bartlett RJ, Crawford TD, Head-Gordon M, Sherrill CD. Introduction to proceedings of Molecular Quantum Mechanics 2010: From methylene to DNA and beyond Molecular Physics. 108: 2437-2438. DOI: 10.1080/00268976.2010.527709 |
0.56 |
|
| 2010 |
Lotrich VF, Ponton JM, Perera AS, Deumens E, Bartlett RJ, Sanders BA. Super instruction architecture of petascale electronic structure software: The story Molecular Physics. 108: 3323-3330. DOI: 10.1080/00268976.2010.512566 |
0.347 |
|
| 2010 |
Yeriskin I, McDermott S, Bartlett RJ, Fagas G, Greer JC. Electronegativity and electron currents in molecular tunnel junctions Journal of Physical Chemistry C. 114: 20564-20568. DOI: 10.1021/Jp104986K |
0.617 |
|
| 2010 |
Gregušová A, Perera SA, Bartlett RJ. Accuracy of computed 15N Nuclear magnetic resonance chemical shifts Journal of Chemical Theory and Computation. 6: 1228-1239. DOI: 10.1021/Ct9005739 |
0.333 |
|
| 2009 |
Musia? M, Kucharski SA, Zerzucha P, Ku? T, Bartlett RJ. Excited and ionized states of the ozone molecule with full triples coupled cluster methods. The Journal of Chemical Physics. 131: 194104. PMID 19929043 DOI: 10.1063/1.3265770 |
0.53 |
|
| 2009 |
Ku? T, Bartlett RJ. Improving upon the accuracy for doubly excited states within the coupled cluster singles and doubles theory. The Journal of Chemical Physics. 131: 124310. PMID 19791884 DOI: 10.1063/1.3236843 |
0.493 |
|
| 2009 |
Taube AG, Bartlett RJ. Rethinking linearized coupled-cluster theory. The Journal of Chemical Physics. 130: 144112. PMID 19368434 DOI: 10.1063/1.3115467 |
0.836 |
|
| 2009 |
Ku? T, Lotrich VF, Bartlett RJ. Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine. The Journal of Chemical Physics. 130: 124122. PMID 19334823 DOI: 10.1063/1.3091293 |
0.38 |
|
| 2009 |
Perera SA, Gregusová A, Bartlett RJ. First calculations of 15N-15N J values and new calculations of chemical shifts for high nitrogen systems: a comment on the long search for HN5 and its pentazole anion. The Journal of Physical Chemistry. A. 113: 3197-201. PMID 19271757 DOI: 10.1021/Jp809267Y |
0.354 |
|
| 2009 |
Kuś T, Lotrich VF, Perera A, Bartlett RJ. An ab initio study of the (H2 O) 20 H+ and (H2 O) 21 H+ water clusters Journal of Chemical Physics. 131. DOI: 10.1063/1.3231684 |
0.42 |
|
| 2009 |
Shavitt I, Bartlett RJ. Many – body methods in chemistry and physics: MBPT and coupled-cluster theory Many - Body Methods in Chemistry and Physics: Mbpt and Coupled-Cluster Theory. 1-532. DOI: 10.1017/CBO9780511596834 |
0.653 |
|
| 2009 |
Bartlett RJ. Towards an exact correlated orbital theory for electrons Chemical Physics Letters. 484: 1-9. DOI: 10.1016/J.Cplett.2009.10.053 |
0.454 |
|
| 2009 |
Adamowicz L, Bartlett RJ. Direct coupled cluster calculations on excited states International Journal of Quantum Chemistry. 28: 217-220. DOI: 10.1002/Qua.560280821 |
0.475 |
|
| 2009 |
Lee YS, Bartlett RJ. A multireference many-body perturbation theory study of Be + H2 → BeH2 International Journal of Quantum Chemistry. 24: 347-356. DOI: 10.1002/Qua.560240839 |
0.407 |
|
| 2009 |
Laidig WD, Purvis GD, Bartlett RJ. Localized orbitals in the coupled cluster singles and doubles model International Journal of Quantum Chemistry. 22: 561-573. DOI: 10.1002/Qua.560220848 |
0.504 |
|
| 2009 |
Bartlett RJ, Shavitt I. Determination of the size-consistency error in the single and double excitation configuration interaction model International Journal of Quantum Chemistry. 12: 165-173. DOI: 10.1002/Qua.560120821 |
0.706 |
|
| 2009 |
Bartlett RJ, Silver DM. Some aspects of diagrammatic perturbation theory International Journal of Quantum Chemistry. 9: 183-198. DOI: 10.1002/Qua.560090825 |
0.43 |
|
| 2009 |
Bartlett RJ, Silver DM. Correlation energy in LiH, BH, and HF with many-body perturbation theory using slater-type atomic orbitals International Journal of Quantum Chemistry. 8: 271-276. DOI: 10.1002/Qua.560080831 |
0.456 |
|
| 2009 |
Bartlett RJ, Bellum JC, Brändas EJ. The treatment of correlation effects in second-order properties International Journal of Quantum Chemistry. 7: 449-462. DOI: 10.1002/Qua.560070753 |
0.379 |
|
| 2009 |
Bartlett RJ, Brändas EJ. Geometric sumrule and the reduced partitioning procedure International Journal of Quantum Chemistry. 5: 151-159. DOI: 10.1002/Qua.560050819 |
0.39 |
|
| 2008 |
Musial M, Bartlett RJ. Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states. The Journal of Chemical Physics. 129: 244111. PMID 19123499 DOI: 10.1063/1.3046453 |
0.469 |
|
| 2008 |
Cargnoni F, Ku? T, Mella M, Bartlett RJ. Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): a theoretical investigation. The Journal of Chemical Physics. 129: 204307. PMID 19045864 DOI: 10.1063/1.3020706 |
0.354 |
|
| 2008 |
Musial M, Bartlett RJ. Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: the detailed interconnections. The Journal of Chemical Physics. 129: 134105. PMID 19045076 DOI: 10.1063/1.2982788 |
0.45 |
|
| 2008 |
Schweigert IV, Bartlett RJ. Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory. The Journal of Chemical Physics. 129: 124109. PMID 19045008 DOI: 10.1063/1.2978171 |
0.74 |
|
| 2008 |
Ku? T, Bartlett RJ. Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical. The Journal of Chemical Physics. 129: 104301. PMID 19044907 DOI: 10.1063/1.2975205 |
0.477 |
|
| 2008 |
Gyorffy W, Bartlett RJ, Greer JC. Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations. The Journal of Chemical Physics. 129: 064103. PMID 18715047 DOI: 10.1063/1.2965529 |
0.737 |
|
| 2008 |
Hughes TF, Bartlett RJ. Transferability in the natural linear-scaled coupled-cluster effective Hamiltonian approach: Applications to dynamic polarizabilities and dispersion coefficients. The Journal of Chemical Physics. 129: 054105. PMID 18698886 DOI: 10.1063/1.2961037 |
0.452 |
|
| 2008 |
Musial M, Bartlett RJ. Intermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies. The Journal of Chemical Physics. 129: 044101. PMID 18681628 DOI: 10.1063/1.2952521 |
0.513 |
|
| 2008 |
Hughes TF, Flocke N, Bartlett RJ. Natural linear-scaled coupled-cluster theory with local transferable triple excitations: applications to peptides. The Journal of Physical Chemistry. A. 112: 5994-6003. PMID 18543896 DOI: 10.1021/Jp800516Q |
0.472 |
|
| 2008 |
Taube AG, Bartlett RJ. Frozen natural orbital coupled-cluster theory: forces and application to decomposition of nitroethane. The Journal of Chemical Physics. 128: 164101. PMID 18447415 DOI: 10.1063/1.2902285 |
0.856 |
|
| 2008 |
Taube AG, Bartlett RJ. Improving upon CCSD(T): LambdaCCSD(T). II. Stationary formulation and derivatives. The Journal of Chemical Physics. 128: 044111. PMID 18247934 DOI: 10.1063/1.2830237 |
0.811 |
|
| 2008 |
Taube AG, Bartlett RJ. Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces. The Journal of Chemical Physics. 128: 044110. PMID 18247933 DOI: 10.1063/1.2830236 |
0.806 |
|
| 2008 |
Musial M, Bartlett RJ. Benchmark calculations of the Fock-space coupled cluster single, double, triple excitation method in the intermediate Hamiltonian formulation for electronic excitation energies Chemical Physics Letters. 457: 267-270. DOI: 10.1016/J.Cplett.2008.04.004 |
0.517 |
|
| 2008 |
Al Derzi AR, Gregušová A, Runge K, Bartlett RJ. Structure and properties of disiloxane: An ab initio and post-hartree-fock study International Journal of Quantum Chemistry. 108: 2088-2096. DOI: 10.1002/Qua.21720 |
0.414 |
|
| 2007 |
Villaume S, Strich A, Daniel C, Perera SA, Bartlett RJ. A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6. Physical Chemistry Chemical Physics : Pccp. 9: 6115-22. PMID 18167586 DOI: 10.1039/B709050A |
0.505 |
|
| 2007 |
Bokhan D, Bartlett RJ. Exact-exchange density functional theory for hyperpolarizabilities. The Journal of Chemical Physics. 127: 174102. PMID 17994802 DOI: 10.1063/1.2787002 |
0.774 |
|
| 2007 |
Grabowski I, Lotrich V, Bartlett RJ. Ab initio density functional theory applied to quasidegenerate problems. The Journal of Chemical Physics. 127: 154111. PMID 17949136 DOI: 10.1063/1.2790013 |
0.489 |
|
| 2007 |
Musia? M, Bartlett RJ. Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function. The Journal of Chemical Physics. 127: 024106. PMID 17640118 DOI: 10.1063/1.2747245 |
0.493 |
|
| 2007 |
Berman MR, Tsuchiya T, Gregusova A, Perera SA, Bartlett RJ. HNNC radical and its role in the CH+N2 reaction. The Journal of Physical Chemistry. A. 111: 6894-9. PMID 17608394 DOI: 10.1021/Jp0723618 |
0.388 |
|
| 2007 |
Villaume S, Strich A, Ndoye CA, Daniel C, Perera SA, Bartlett RJ. Theoretical study of the electronic structure of MCH(2)(+)(M=Fe,Co,Ni). The Journal of Chemical Physics. 126: 154318. PMID 17461637 DOI: 10.1063/1.2710259 |
0.419 |
|
| 2007 |
Villaume S, Strich A, Perera SA, Bartlett RJ. Structure, spectra, and rearrangement mechanism of PH2F3: revisiting a classic problem in structural inorganic chemistry. The Journal of Physical Chemistry. A. 111: 2220-8. PMID 17388285 DOI: 10.1021/Jp065362T |
0.371 |
|
| 2007 |
Bartlett RJ, Musiał M. Coupled-cluster theory in quantum chemistry Reviews of Modern Physics. 79: 291-352. DOI: 10.1103/Revmodphys.79.291 |
0.465 |
|
| 2007 |
Bartlett RJ, Fagas G, Greer JC. Reduced density matrices in Quantum electronic transport Aip Conference Proceedings. 963: 48-51. DOI: 10.1063/1.2836120 |
0.489 |
|
| 2007 |
Taube AG, Bartlett RJ. ΛCCSD(T) energies and forces: Improving upon CCSD(T) Aip Conference Proceedings. 963: 126-129. DOI: 10.1063/1.2835981 |
0.766 |
|
| 2006 |
Bartlett RJ, Musia? M. Addition by subtraction in coupled-cluster theory: a reconsideration of the CC and CI interface and the nCC hierarchy. The Journal of Chemical Physics. 125: 204105. PMID 17144688 DOI: 10.1063/1.2387952 |
0.463 |
|
| 2006 |
Schweigert IV, Lotrich VF, Bartlett RJ. Ab initio correlation functionals from second-order perturbation theory. The Journal of Chemical Physics. 125: 104108. PMID 16999516 DOI: 10.1063/1.2212936 |
0.728 |
|
| 2006 |
Al Derzi AR, Fau S, Bartlett RJ. High-level coupled-cluster methods for electron spin resonance spectra: on the experimental spectrum of the silacyclobutane radical cation. The Journal of Physical Chemistry. A. 110: 4473-8. PMID 16571052 DOI: 10.1021/Jp058164V |
0.456 |
|
| 2006 |
Hino O, Kinoshita T, Chan GK, Bartlett RJ. Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone. The Journal of Chemical Physics. 124: 114311. PMID 16555892 DOI: 10.1063/1.2180775 |
0.443 |
|
| 2006 |
Korkin A, Greer JC, Bersuker G, Karasiev VV, Bartlett RJ. Computational design of Si Si O2 interfaces: Stress and strain on the atomic scale Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.165312 |
0.596 |
|
| 2006 |
Bokhan D, Bartlett RJ. Adiabatic ab initio time-dependent density-functional theory employing optimized-effective-potential many-body perturbation theory potentials Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/Physreva.73.022502 |
0.779 |
|
| 2006 |
Perera SA, Bartlett RJ. Hidden symmetry in Fermi-contact NMR spin-spin coupling constants Molecular Physics. 104: 2403-2411. DOI: 10.1080/00268970600668587 |
0.337 |
|
| 2006 |
Musiał M, Kowalska K, Bartlett RJ. Accurate calculation of vibrational frequencies in excited states with the full EOM-CCSDT method Journal of Molecular Structure: Theochem. 768: 103-109. DOI: 10.1016/J.Theochem.2006.05.005 |
0.439 |
|
| 2006 |
Bartlett RJ, Schweigert IV, Lotrich VF. Ab initio DFT: Getting the right answer for the right reason Journal of Molecular Structure: Theochem. 771: 1-8. DOI: 10.1016/J.Theochem.2006.02.004 |
0.738 |
|
| 2006 |
Bokhan D, Bartlett RJ. Ab initio density functional theory for spin-polarized systems Chemical Physics Letters. 427: 466-471. DOI: 10.1016/J.Cplett.2006.07.020 |
0.765 |
|
| 2006 |
Bartlett RJ, McClellan J, Greer JC, Monaghan S. Quantum mechanics at the core of multi-scale simulations Journal of Computer-Aided Materials Design. 13: 89-109. DOI: 10.1007/S10820-006-9018-9 |
0.635 |
|
| 2006 |
Korkin A, Bartlett RJ, Karasiev VV, Greer JC, Henderson TM, Bersuker G. Computational design of silicon suboxides: Chemical and mechanical forces on the atomic scale Journal of Computer-Aided Materials Design. 13: 185-200. DOI: 10.1007/S10820-006-9010-4 |
0.553 |
|
| 2006 |
Meissner L, Hirata S, Bartlett RJ. Making more extensive use of the coupled-cluster wave function: From the standard energy expression to the energy expectation value Theoretical Chemistry Accounts. 116: 440-449. DOI: 10.1007/S00214-006-0096-2 |
0.605 |
|
| 2006 |
Taube AG, Bartlett RJ. New perspectives on unitary coupled-cluster theory International Journal of Quantum Chemistry. 106: 3393-3401. DOI: 10.1002/Qua.21198 |
0.83 |
|
| 2006 |
Greer JC, Hendersen TM, Bersuker G, Bartlett RJ, Korkin A. Oxygen vacancies at the Si(001)/SiO2 interface Ecs Transactions. 2: 205-211. |
0.439 |
|
| 2005 |
Beste A, Bartlett RJ. Correlated one-particle method: numerical results. The Journal of Chemical Physics. 123: 154103. PMID 16252938 DOI: 10.1063/1.2039082 |
0.755 |
|
| 2005 |
Kinoshita T, Hino O, Bartlett RJ. Coupled-cluster method tailored by configuration interaction. The Journal of Chemical Physics. 123: 074106. PMID 16229558 DOI: 10.1063/1.2000251 |
0.493 |
|
| 2005 |
Bartlett RJ, Lotrich VF, Schweigert IV. Ab initio density functional theory: the best of both worlds? The Journal of Chemical Physics. 123: 62205. PMID 16122291 DOI: 10.1063/1.1904585 |
0.751 |
|
| 2005 |
Musia? M, Meissner L, Kucharski SA, Bartlett RJ. Molecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for calculation of excitation energies. The Journal of Chemical Physics. 122: 224110. PMID 15974654 DOI: 10.1063/1.1926278 |
0.481 |
|
| 2005 |
Musia? M, Bartlett RJ. Critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond breaking. The Journal of Chemical Physics. 122: 224102. PMID 15974646 DOI: 10.1063/1.1926273 |
0.474 |
|
| 2005 |
Villaume S, Daniel C, Strich A, Perera SA, Bartlett RJ. Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states. The Journal of Chemical Physics. 122: 44313. PMID 15740254 DOI: 10.1063/1.1834897 |
0.47 |
|
| 2005 |
Bartlett RJ, Grabowski I, Hirata S, Ivanov S. The exchange-correlation potential in ab initio density functional theory. The Journal of Chemical Physics. 122: 34104. PMID 15740189 DOI: 10.1063/1.1809605 |
0.651 |
|
| 2005 |
Taube AG, Bartlett RJ. Frozen Natural Orbitals: Systematic Basis Set Truncation for Coupled-Cluster Theory Collection of Czechoslovak Chemical Communications. 70: 837-850. DOI: 10.1135/Cccc20050837 |
0.849 |
|
| 2005 |
Hirata S, Ivanov S, Bartlett RJ, Grabowski I. Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities Physical Review A. 71. DOI: 10.1103/Physreva.71.032507 |
0.583 |
|
| 2005 |
Henderson TM, Bartlett RJ. Theory of the short-range correlation hole model Molecular Physics. 103: 2093-2103. DOI: 10.1080/09500340500131442 |
0.429 |
|
| 2005 |
Bokhan D, Schweigert IV, Bartlett RJ. Interconnection between functional derivative and effective operator approaches to ab initio density functional theory Molecular Physics. 103: 2299-2307. DOI: 10.1080/00268970500173605 |
0.809 |
|
| 2005 |
Perera SA, Rozyczko PB, Bartlett RJ, Hirata S. Improving the performance of direct coupled cluster analytical gradients algorithms Molecular Physics. 103: 2081-2083. DOI: 10.1080/00268970500137303 |
0.595 |
|
| 2005 |
Taylor DE, Runge K, Bartlett RJ. Study of the effect of hydration on the tensile strength of a silica nanotube Molecular Physics. 103: 2019-2026. DOI: 10.1080/00268970500131199 |
0.745 |
|
| 2005 |
Ajith Perera S, Bartlett RJ. A Reinvestigation of Ramsey's Theory of NMR Coupling Advances in Quantum Chemistry. 48: 23. DOI: 10.1016/S0065-3276(05)48023-5 |
0.376 |
|
| 2005 |
Lotrich VF, Bartlett RJ, Grabowski I. Intermolecular potential energy surfaces of weakly bound dimers computed from ab initio density functional theory: The right answer for the right reason Chemical Physics Letters. 405: 43-48. DOI: 10.1016/J.Cplett.2005.01.066 |
0.485 |
|
| 2005 |
Bartlett RJ. How and why coupled-cluster theory became the pre-eminent method in an ab into quantum chemistry Theory and Applications of Computational Chemistry. 1191-1221. DOI: 10.1016/B978-044451719-7/50085-8 |
0.304 |
|
| 2005 |
McClellan JJ, Hughes TF, Bartlett RJ. Application of the transfer Hamiltonian formalism to high-energy model systems International Journal of Quantum Chemistry. 105: 914-920. DOI: 10.1002/Qua.20685 |
0.805 |
|
| 2004 |
Flocke N, Bartlett RJ. A natural linear scaling coupled-cluster method. The Journal of Chemical Physics. 121: 10935-44. PMID 15634043 DOI: 10.1063/1.1811606 |
0.484 |
|
| 2004 |
Hirata S, Podeszwa R, Tobita M, Bartlett RJ. Coupled-cluster singles and doubles for extended systems. The Journal of Chemical Physics. 120: 2581-92. PMID 15268402 DOI: 10.1063/1.1637577 |
0.832 |
|
| 2004 |
Beste A, Bartlett RJ. Independent particle theory with electron correlation. The Journal of Chemical Physics. 120: 8395-404. PMID 15267763 DOI: 10.1063/1.1691402 |
0.768 |
|
| 2004 |
Musia? M, Bartlett RJ. Fock space multireference coupled cluster method with full inclusion of connected triples for excitation energies. The Journal of Chemical Physics. 121: 1670-5. PMID 15260717 DOI: 10.1063/1.1765096 |
0.504 |
|
| 2004 |
Hino O, Kinoshita T, Bartlett RJ. Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster method. The Journal of Chemical Physics. 121: 1206-13. PMID 15260662 DOI: 10.1063/1.1763575 |
0.44 |
|
| 2004 |
Chang CH, Boone AJ, Bartlett RJ, Richards NG. Toward a computational description of nitrile hydratase: studies of the ground state bonding and spin-dependent energetics of mononuclear, non-heme Fe(III) complexes. Inorganic Chemistry. 43: 458-72. PMID 14731008 DOI: 10.1021/Ic0350032 |
0.304 |
|
| 2004 |
Henderson TM, Bartlett RJ. Short-range corrections to the correlation hole Physical Review A. 70. DOI: 10.1103/Physreva.70.022512 |
0.336 |
|
| 2004 |
Musiał M, Kucharski SA, Bartlett RJ. Approximate Inclusion of the T3 and R3 Operators in the Equation-of-motion Coupled-cluster Method Advances in Quantum Chemistry. 47: 209-222. DOI: 10.1016/S0065-3276(04)47012-9 |
0.476 |
|
| 2004 |
Musia M, Bartlett RJ. EOM-CCSDT study of the low-lying ionization potentials of ethylene, acetylene and formaldehyde Chemical Physics Letters. 384: 210-214. DOI: 10.1016/J.Cplett.2003.11.059 |
0.394 |
|
| 2003 |
Henderson TM, Runge K, Bartlett RJ. Excited states in artificial atoms via equation-of-motion coupled cluster theory Physical Review B. 67. DOI: 10.1103/Physrevb.67.045320 |
0.458 |
|
| 2003 |
Tobita M, Perera SA, Musial M, Bartlett RJ, Nooijen M, Lee JS. Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2 The Journal of Chemical Physics. 119: 10713-10723. DOI: 10.1063/1.1619952 |
0.838 |
|
| 2003 |
Kinoshita T, Hino O, Bartlett RJ. Singular value decomposition approach for the approximate coupled-cluster method The Journal of Chemical Physics. 119: 7756-7762. DOI: 10.1063/1.1609442 |
0.483 |
|
| 2003 |
Musiał M, Bartlett RJ. Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT The Journal of Chemical Physics. 119: 1901-1908. DOI: 10.1063/1.1584657 |
0.467 |
|
| 2003 |
Flocke N, Bartlett RJ. Correlation energy estimates in periodic extended systems using the localized natural bond orbital coupled cluster approach The Journal of Chemical Physics. 118: 5326-5334. DOI: 10.1063/1.1555123 |
0.461 |
|
| 2003 |
Tobita M, Hirata S, Bartlett RJ. The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method The Journal of Chemical Physics. 118: 5776-5792. DOI: 10.1063/1.1545778 |
0.804 |
|
| 2003 |
Musiał M, Kucharski SA, Bartlett RJ. Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT The Journal of Chemical Physics. 118: 1128-1136. DOI: 10.1063/1.1527013 |
0.486 |
|
| 2003 |
Ivanov S, Hirata S, Grabowski I, Bartlett RJ. Connections between second-order Görling–Levy and many-body perturbation approaches in density functional theory The Journal of Chemical Physics. 118: 461-470. DOI: 10.1063/1.1522570 |
0.575 |
|
| 2003 |
Al Derzi AR, Fau S, Bartlett RJ. Benchmark Study of Isotropic Hyperfine Coupling Constants for Hydrogen: Influence of Geometry, Correlation Method, and Basis Set The Journal of Physical Chemistry A. 107: 6656-6667. DOI: 10.1021/Jp0276348 |
0.423 |
|
| 2003 |
Fau S, Bartlett RJ. Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants at Hydrogen The Journal of Physical Chemistry A. 107: 6648-6655. DOI: 10.1021/Jp0276294 |
0.382 |
|
| 2003 |
Taylor CE, Cory MG, Bartlett RJ, Thiel W. The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces Computational Materials Science. 27: 204-211. DOI: 10.1016/S0927-0256(03)00002-8 |
0.347 |
|
| 2003 |
Flocke N, Bartlett RJ. Localized correlation treatment using natural bond orbitals Chemical Physics Letters. 367: 80-89. DOI: 10.1016/S0009-2614(02)01636-6 |
0.355 |
|
| 2003 |
Podeszwa R, Bartlett RJ. Crystal Orbital Study of Polycarbonyl International Journal of Quantum Chemistry. 95: 638-642. DOI: 10.1002/Qua.10655 |
0.432 |
|
| 2002 |
Bartlett R. To Multireference or not to Multireference: That is the Question? International Journal of Molecular Sciences. 3: 579-603. DOI: 10.3390/I3060579 |
0.432 |
|
| 2002 |
MUSIAŁ M, KUCHARSKI SA, BARTLETT RJ. Diagrammatic structure of the general coupled cluster equations Molecular Physics. 100: 1867-1872. DOI: 10.1080/00268970110120319 |
0.397 |
|
| 2002 |
YAU AD, PERERA SA, BARTLETT RJ. Vertical ionization potentials of ethylene: the right answer for the right reason? Molecular Physics. 100: 835-842. DOI: 10.1080/00268970110097848 |
0.816 |
|
| 2002 |
Hirata S, Ivanov S, Grabowski I, Bartlett RJ. Time-dependent density functional theory employing optimized effective potentials The Journal of Chemical Physics. 116: 6468-6481. DOI: 10.1063/1.1460869 |
0.579 |
|
| 2002 |
Musiał M, Kucharski SA, Bartlett RJ. Formulation and implementation of the full coupled-cluster method through pentuple excitations The Journal of Chemical Physics. 116: 4382-4388. DOI: 10.1063/1.1445744 |
0.481 |
|
| 2002 |
Grabowski I, Hirata S, Ivanov S, Bartlett RJ. Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional The Journal of Chemical Physics. 116: 4415-4425. DOI: 10.1063/1.1445117 |
0.62 |
|
| 2002 |
Ivanov S, Hirata S, Bartlett RJ. Finite-basis-set optimized effective potential exchange-only method The Journal of Chemical Physics. 116: 1269-1276. DOI: 10.1063/1.1427712 |
0.565 |
|
| 2002 |
Szczepanski J, Banisaukas J, Vala M, Hirata S, Bartlett RJ, Head-Gordon M. Vibrational and Electronic Spectroscopy of the Fluorene Cation The Journal of Physical Chemistry A. 106: 63-73. DOI: 10.1021/Jp013059G |
0.654 |
|
| 2002 |
Beste A, Bartlett RJ. The electronic structure of SiO3: a problematic example for coupled cluster methods Chemical Physics Letters. 366: 100-108. DOI: 10.1016/S0009-2614(02)01546-4 |
0.713 |
|
| 2002 |
Beste A, Runge K, Bartlett R. Ensuring N-representability: Coleman's algorithm Chemical Physics Letters. 355: 263-269. DOI: 10.1016/S0009-2614(02)00239-7 |
0.683 |
|
| 2001 |
Kucharski SA, Włoch M, Musiał M, Bartlett RJ. Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method The Journal of Chemical Physics. 115: 8263-8266. DOI: 10.1063/1.1416173 |
0.499 |
|
| 2001 |
Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)] The Journal of Chemical Physics. 115: 3967-3968. DOI: 10.1063/1.1388549 |
0.747 |
|
| 2001 |
Hirata S, Ivanov S, Grabowski I, Bartlett RJ, Burke K, Talman JD. Can optimized effective potentials be determined uniquely? The Journal of Chemical Physics. 115: 1635-1649. DOI: 10.1063/1.1381013 |
0.544 |
|
| 2001 |
Meissner L, Bartlett RJ. A new approach to the problem of noniterative corrections within the coupled-cluster framework The Journal of Chemical Physics. 115: 50-61. DOI: 10.1063/1.1373434 |
0.482 |
|
| 2001 |
Tobita M, Hirata S, Bartlett RJ. A crystalline orbital study of polydiacetylenes The Journal of Chemical Physics. 114: 9130-9141. DOI: 10.1063/1.1368136 |
0.826 |
|
| 2001 |
Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis The Journal of Chemical Physics. 114: 3919-3928. DOI: 10.1063/1.1346578 |
0.744 |
|
| 2001 |
Runge K, Cory MG, Bartlett RJ. The calculation of thermal rate constants for gas phase reactions: A semiclassical flux–flux autocorrelation function (SCFFAF) approach The Journal of Chemical Physics. 114: 5141-5148. DOI: 10.1063/1.1344890 |
0.35 |
|
| 2001 |
Ivanov S, Bartlett RJ. An exact second-order expression for the density functional theory correlation potential for molecules The Journal of Chemical Physics. 114: 1952-1955. DOI: 10.1063/1.1342809 |
0.419 |
|
| 2001 |
Kucharski SA, Kolaski M, Bartlett RJ. Toward the limits of predictive electronic structure theory: Connected quadruple excitations for large basis set calculations The Journal of Chemical Physics. 114: 692. DOI: 10.1063/1.1288917 |
0.499 |
|
| 2001 |
Hsiao Y, Runge K, Cory MG, Bartlett RJ. Direct Molecular Dynamics Using Quantum Chemical Hamiltonians: C60Impact on a Passive Surface The Journal of Physical Chemistry A. 105: 7004-7010. DOI: 10.1021/Jp011394Z |
0.364 |
|
| 2001 |
Del Bene JE, Jordan MJT, Perera SA, Bartlett RJ. Vibrational Effects on the F−F Spin−Spin Coupling Constant (2hJF-F) in FHF-and FDF- The Journal of Physical Chemistry A. 105: 8399-8402. DOI: 10.1021/Jp011094H |
0.372 |
|
| 2001 |
Wilson KJ, Perera SA, Bartlett RJ, Watts JD. Stabilization of the pseudo-benzene N6 ring with oxygen Journal of Physical Chemistry A. 105: 7693-7699. DOI: 10.1021/Jp010783Q |
0.302 |
|
| 2001 |
and MT, Bartlett RJ. Structure and Stability of N6 Isomers and Their Spectroscopic Characteristics Journal of Physical Chemistry A. 105: 4107-4113. DOI: 10.1021/Jp003971+ |
0.479 |
|
| 2001 |
and SF, Bartlett RJ. Possible Products of the End-On Addition of N3- to N5+ and Their Stability Journal of Physical Chemistry A. 105: 4096-4106. DOI: 10.1021/Jp003970H |
0.365 |
|
| 2001 |
Del Bene JE, Perera SA, Bartlett RJ. What Parameters Determine N−N and O−O Coupling Constants (2hJX-X) Across X−H+−X Hydrogen Bonds? The Journal of Physical Chemistry A. 105: 930-934. DOI: 10.1021/Jp003470O |
0.324 |
|
| 2001 |
Musiał M, Kucharski SA, Bartlett RJ. Coupled cluster study of the triple bond Journal of Molecular Structure: Theochem. 547: 269-278. DOI: 10.1016/S0166-1280(01)00476-6 |
0.45 |
|
| 2001 |
Hirata S, Grabowski I, Tobita M, Bartlett RJ. Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories Chemical Physics Letters. 345: 475-480. DOI: 10.1016/S0009-2614(01)00897-1 |
0.831 |
|
| 2001 |
Henderson TM, Runge K, Bartlett RJ. Electron correlation in artificial atoms Chemical Physics Letters. 337: 138-142. DOI: 10.1016/S0009-2614(01)00157-9 |
0.353 |
|
| 2001 |
Bene JED, Perera SA, Bartlett RJ. 15N,15N spin–spin coupling constants across N—H—N and N—H+—N hydrogen bonds: can coupling constants provide reliable estimates of N—N distances in biomolecules? Magnetic Resonance in Chemistry. 39. DOI: 10.1002/Mrc.913 |
0.344 |
|
| 2001 |
Perera SA, Bartlett RJ. A correlatedab initio study of Karplus relations for model peptides Magnetic Resonance in Chemistry. 39: S183-S189. DOI: 10.1002/Mrc.911 |
0.403 |
|
| 2000 |
Hirata S, Bartlett RJ. Many-body Green’s-function calculations on the electronic excited states of extended systems The Journal of Chemical Physics. 112: 7339-7344. DOI: 10.1063/1.481372 |
0.627 |
|
| 2000 |
Bene JED, Perera SA, Bartlett RJ, Alkorta aI, Elguero J. 4hJ(31P−31P) Coupling Constants through N−H+−N Hydrogen Bonds: A Comparsion of Computed ab Initio and Experimental Data Journal of Physical Chemistry A. 104: 7165-7166. DOI: 10.1021/Jp001681N |
0.321 |
|
| 2000 |
Perera SA, Bartlett RJ. NMR Spin−Spin Coupling Constants for Hydrogen Bonds of [F(HF)n]-,n= 1−4, Clusters Journal of the American Chemical Society. 122: 1231-1232. DOI: 10.1021/Ja993275R |
0.331 |
|
| 2000 |
Hirata S, Nooijen M, Bartlett RJ. High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states Chemical Physics Letters. 328: 459-468. DOI: 10.1016/S0009-2614(00)00965-9 |
0.742 |
|
| 2000 |
Hirata S, Nooijen M, Bartlett RJ. High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states Chemical Physics Letters. 326: 255-262. DOI: 10.1016/S0009-2614(00)00772-7 |
0.75 |
|
| 2000 |
Hirata S, Bartlett RJ. High-order coupled-cluster calculations through connected octuple excitations Chemical Physics Letters. 321: 216-224. DOI: 10.1016/S0009-2614(00)00387-0 |
0.631 |
|
| 2000 |
Musiał M, Kucharski SA, Bartlett RJ. T5 operator in coupled cluster calculations Chemical Physics Letters. 320: 542-548. DOI: 10.1016/S0009-2614(00)00290-6 |
0.42 |
|
| 2000 |
Bartlett RJ. Perspective on "On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 273-275. DOI: 10.1007/978-3-662-10421-7_32 |
0.426 |
|
| 1999 |
Ivanov S, Hirata S, Bartlett RJ. Exact Exchange Treatment for Molecules in Finite-Basis-Set Kohn-Sham Theory Physical Review Letters. 83: 5455-5458. DOI: 10.1103/Physrevlett.83.5455 |
0.542 |
|
| 1999 |
Hirata S, Head-Gordon M, Bartlett RJ. Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems The Journal of Chemical Physics. 111: 10774-10786. DOI: 10.1063/1.480443 |
0.681 |
|
| 1999 |
Gutsev GL, Jena P, Bartlett RJ. Search for “quadrupole-bound” anions. I The Journal of Chemical Physics. 111: 504-511. DOI: 10.1063/1.480262 |
0.472 |
|
| 1999 |
Peterka DS, Ahmed M, Suits AG, Wilson KJ, Korkin A, Nooijen M, Bartlett RJ. Erratum: “Unraveling the mysteries of metastable O4*” [J. Chem. Phys. 110, 6095 (1999)] The Journal of Chemical Physics. 111: 5279-5279. DOI: 10.1063/1.479742 |
0.574 |
|
| 1999 |
Gwaltney SR, Bartlett RJ, Nooijen M. Gradients for the similarity transformed equation-of-motion coupled-cluster method Journal of Chemical Physics. 111: 58-64. DOI: 10.1063/1.479361 |
0.765 |
|
| 1999 |
Kucharski SA, Bartlett RJ. Connected quadruples for the frequencies of O3 The Journal of Chemical Physics. 110: 8233-8235. DOI: 10.1063/1.478736 |
0.355 |
|
| 1999 |
Gutsev GL, Rozyczko PB, Bartlett RJ, Weatherford CA. Does N2− exist? A coupled-cluster study The Journal of Chemical Physics. 110: 5137-5139. DOI: 10.1063/1.478408 |
0.513 |
|
| 1999 |
Gwaltney SR, Bartlett RJ. Gradients for the partitioned equation-of-motion coupled-cluster method Journal of Chemical Physics. 110: 62-71. DOI: 10.1063/1.478085 |
0.738 |
|
| 1999 |
Gutsev GL, Jena P, Bartlett RJ. Thermodynamical stability of CH3ONO and CH3ONO−: A coupled-cluster and Hartree–Fock-density-functional-theory study The Journal of Chemical Physics. 110: 403-411. DOI: 10.1063/1.478072 |
0.455 |
|
| 1999 |
Gutsev GL, Jena P, Bartlett RJ. Structure and stability of the AlX and AlX− species The Journal of Chemical Physics. 110: 2928-2935. DOI: 10.1063/1.477936 |
0.399 |
|
| 1999 |
Cory MG, Bartlett RJ. Dual-Level Direct Dynamics of the Hydroxyl Radical Reaction with Ethane and Haloethanes: Toward a General Reaction Parameter Method Journal of Physical Chemistry A. 103: 11394-11405. DOI: 10.1021/Jp9922256 |
0.35 |
|
| 1999 |
Watts JD, Bartlett RJ. Equation-of-motion coupled-cluster calculations of excitation energies. The challenge of ozone Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 495-507. DOI: 10.1016/S1386-1425(98)00258-3 |
0.469 |
|
| 1999 |
Piecuch P, Bartlett RJ. Eomxcc: A new Coupled-Cluster Method for Electronic Excited States Advances in Quantum Chemistry. 34: 295-380. DOI: 10.1016/S0065-3276(08)60534-1 |
0.591 |
|
| 1999 |
Bernholdt DE, Bartlett RJ. A Critical Assessment of Multireference-Fock Space CCSD and Perturbative Third-Order Triples Approximations for Photoelectron Spectra and Quasidegenerate Potential Energy Surfaces Advances in Quantum Chemistry. 34: 271-293. DOI: 10.1016/S0065-3276(08)60533-X |
0.487 |
|
| 1999 |
Sekino H, Bartlett RJ. On the Extensivity Problem in Coupled-Cluster Property Evaluation Advances in Quantum Chemistry. 35: 149-173. DOI: 10.1016/S0065-3276(08)60459-1 |
0.365 |
|
| 1999 |
Perera S, Bartlett RJ. Coupled-cluster calculations of Raman intensities and their application to N4 and N5− Chemical Physics Letters. 314: 381-387. DOI: 10.1016/S0009-2614(99)01186-0 |
0.411 |
|
| 1999 |
Kucharski SA, Watts JD, Bartlett RJ. Geometry and harmonic frequency of N2 with coupled cluster methods that include connected quadruple excitations Chemical Physics Letters. 302: 295-301. DOI: 10.1016/S0009-2614(99)00073-1 |
0.467 |
|
| 1999 |
Sun J, Bartlett RJ. Modern Correlation Theories for Extended, Periodic Systems Topics in Current Chemistry. 203: 121-145. DOI: 10.1007/3-540-48972-X_7 |
0.369 |
|
| 1998 |
Gutsev GL, Jena P, Bartlett RJ. Two thermodynamically stable states inSiO−andPN− Physical Review A. 58: 4972-4974. DOI: 10.1103/Physreva.58.4972 |
0.345 |
|
| 1998 |
Gutsev GL, Nooijen M, Bartlett RJ. Valence and excited states ofLiH− Physical Review A. 57: 1646-1651. DOI: 10.1103/Physreva.57.1646 |
0.612 |
|
| 1998 |
Gutsev GL, Bartlett RJ. Adiabatic electron affinities of PF5 and SF6: a coupled-cluster study 5 6 Molecular Physics. 94: 121-125. DOI: 10.1080/002689798168402 |
0.456 |
|
| 1998 |
Nooijen M, Bartlett RJ. Elimination of Coulombic infinities through transformation of the Hamiltonian The Journal of Chemical Physics. 109: 8232-8240. DOI: 10.1063/1.477485 |
0.631 |
|
| 1998 |
Rozyczko PB, Bartlett RJ. Response to “Comment on ‘Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?’ ” [J. Chem. Phys. 109, 3293 (1998)] The Journal of Chemical Physics. 109: 9201-9203. DOI: 10.1063/1.477475 |
0.434 |
|
| 1998 |
Sun J, Bartlett RJ. Analytical evaluation of energy derivatives in extended systems. I. Formalism The Journal of Chemical Physics. 109: 4209-4223. DOI: 10.1063/1.477027 |
0.449 |
|
| 1998 |
Baeck KK, Bartlett RJ. Ab initio study for the low-lying electronic states of Al3 and Al3−: The photoelectron spectroscopy of Al3− The Journal of Chemical Physics. 109: 1334-1342. DOI: 10.1063/1.476685 |
0.342 |
|
| 1998 |
Kucharski SA, Bartlett RJ. An efficient way to include connected quadruple contributions into the coupled cluster method The Journal of Chemical Physics. 108: 9221-9226. DOI: 10.1063/1.476376 |
0.451 |
|
| 1998 |
Rozyczko PB, Bartlett RJ. The hyperpolarizability of trans-butadiene rerevisited The Journal of Chemical Physics. 108: 7988-7993. DOI: 10.1063/1.476238 |
0.374 |
|
| 1998 |
Gwaltney SR, Bartlett RJ. Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis Journal of Chemical Physics. 108: 6790-6798. DOI: 10.1063/1.476094 |
0.734 |
|
| 1998 |
Gutsev GL, Bartlett RJ, Compton RN. Electron affinities of CO2, OCS, and CS2 The Journal of Chemical Physics. 108: 6756-6762. DOI: 10.1063/1.476091 |
0.455 |
|
| 1998 |
Kucharski SA, Bartlett RJ. Sixth-order energy corrections with converged coupled cluster singles and doubles amplitudes The Journal of Chemical Physics. 108: 5255-5264. DOI: 10.1063/1.475962 |
0.495 |
|
| 1998 |
Kucharski SA, Bartlett RJ. Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method The Journal of Chemical Physics. 108: 5243-5254. DOI: 10.1063/1.475961 |
0.496 |
|
| 1998 |
Watts JD, Bartlett RJ. Coupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough? The Journal of Chemical Physics. 108: 2511-2514. DOI: 10.1063/1.475634 |
0.462 |
|
| 1998 |
Sun J, Bartlett RJ. Correlated vibrational frequencies of polymers: MBPT(2) for all-trans polymethineimine The Journal of Chemical Physics. 108: 301-307. DOI: 10.1063/1.475395 |
0.367 |
|
| 1998 |
Gutsev GL, Jena P, Bartlett RJ. Structure and stability of BF3∗F and AlF3∗F superhalogens Chemical Physics Letters. 292: 289-294. DOI: 10.1016/S0009-2614(98)00716-7 |
0.371 |
|
| 1998 |
Gutsev GL, Jena P, Bartlett RJ. Electric quadrupole moments and electron affinities of atoms from H to Cl: a coupled-cluster study Chemical Physics Letters. 291: 547-552. DOI: 10.1016/S0009-2614(98)00616-2 |
0.468 |
|
| 1998 |
Bene JED, Watts JD, Bartlett RJ. Structure and properties of NH52+: A dication with two 2‐electron 3‐center bonds International Journal of Quantum Chemistry. 70: 1003-1007. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<1003::Aid-Qua46>3.0.Co;2-3 |
0.369 |
|
| 1997 |
Nooijen M, Bartlett RJ. Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons The Journal of Chemical Physics. 107: 6812-6830. DOI: 10.1063/1.474922 |
0.685 |
|
| 1997 |
Rozyczko PB, Perera SA, Nooijen M, Bartlett RJ. Correlated calculations of molecular dynamic polarizabilities The Journal of Chemical Physics. 107: 6736-6747. DOI: 10.1063/1.474917 |
0.699 |
|
| 1997 |
Sun J, Bartlett RJ. Many-body perturbation theory for quasiparticle energies The Journal of Chemical Physics. 107: 5058-5071. DOI: 10.1063/1.474869 |
0.42 |
|
| 1997 |
Gutsev GL, Bartlett RJ, Boldyrev AI, Simons J. Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2 The Journal of Chemical Physics. 107: 3867-3875. DOI: 10.1063/1.474764 |
0.485 |
|
| 1997 |
Baeck KK, Watts JD, Bartlett RJ. Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods: Systematic study of the magnitude and trends of the effects of frozen molecular orbitals The Journal of Chemical Physics. 107: 3853-3863. DOI: 10.1063/1.474744 |
0.511 |
|
| 1997 |
Rozyczko P, Bartlett RJ. Frequency dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF? The Journal of Chemical Physics. 107: 10823-10826. DOI: 10.1063/1.474225 |
0.312 |
|
| 1997 |
Nooijen M, Bartlett RJ. A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory The Journal of Chemical Physics. 106: 6441-6448. DOI: 10.1063/1.474000 |
0.721 |
|
| 1997 |
Baeck KK, Bartlett RJ. Ab initio study of chemical species in the BCl3 plasma: Structure, spectra, and decomposition paths The Journal of Chemical Physics. 106: 4604-4617. DOI: 10.1063/1.473986 |
0.482 |
|
| 1997 |
Steckler R, Thurman GM, Watts JD, Bartlett RJ. Ab initiodirect dynamics study of OH+HCl→Cl+H2O The Journal of Chemical Physics. 106: 3926-3933. DOI: 10.1063/1.473981 |
0.42 |
|
| 1997 |
Nooijen M, Bartlett RJ. Similarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin The Journal of Chemical Physics. 106: 6449-6455. DOI: 10.1063/1.473635 |
0.724 |
|
| 1997 |
Sun J, Bartlett RJ. Convergence of many-body perturbation methods with lattice summations in extended systems The Journal of Chemical Physics. 106: 5554-5563. DOI: 10.1063/1.473577 |
0.399 |
|
| 1997 |
Perera SA, Salemi LM, Bartlett RJ. Hyperfine coupling constants of organic radicals The Journal of Chemical Physics. 106: 4061-4066. DOI: 10.1063/1.473512 |
0.358 |
|
| 1997 |
Del Bene JE, Watts JD, Bartlett RJ. Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes The Journal of Chemical Physics. 106: 6051-6060. DOI: 10.1063/1.473245 |
0.508 |
|
| 1997 |
Bartlett RJ, Bene JED, Perera SA, Mattie R. Ammonia: the prototypical lone pair molecule Journal of Molecular Structure-Theochem. 400: 157-168. DOI: 10.1016/S0166-1280(97)90277-3 |
0.537 |
|
| 1997 |
Gutsev GL, Nooijen M, Bartlett RJ. Valence and excited dipole-bound states of polar diatomic anions: LiH−, LiF−, LiCl−, NaH−, NaF−, NaCl−, BeO−, and MgO− Chemical Physics Letters. 276: 13-19. DOI: 10.1016/S0009-2614(97)88028-1 |
0.65 |
|
| 1997 |
Nooijen M, Ajith Perera S, Bartlett RJ. Partitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants Chemical Physics Letters. 266: 456-464. DOI: 10.1016/S0009-2614(97)00048-1 |
0.706 |
|
| 1997 |
Gutsev GL, Bartlett RJ. Electron affinity of NH: a coupled-cluster and Hartree-Fock density-functional-theory study Chemical Physics Letters. 265: 12-18. DOI: 10.1016/S0009-2614(96)01410-8 |
0.484 |
|
| 1997 |
Nooijen M, Bartlett RJ. Analysis of long-range effects in many-body correlation approaches for one-dimensional periodic systems International Journal of Quantum Chemistry. 63: 601-614. DOI: 10.1002/(Sici)1097-461X(1997)63:3<601::Aid-Qua1>3.0.Co;2-# |
0.59 |
|
| 1997 |
Bracken P, Bartlett RJ. Calculation of Gaussian integrals using symbolic manipulation International Journal of Quantum Chemistry. 62: 557-570. DOI: 10.1002/(Sici)1097-461X(1997)62:6<557::Aid-Qua1>3.0.Co;2-V |
0.31 |
|
| 1996 |
Gutsev GL, Bartlett RJ. A theoretical study of the valence‐ and dipole‐bound states of the nitromethane anion The Journal of Chemical Physics. 105: 8785-8792. DOI: 10.1063/1.472657 |
0.404 |
|
| 1996 |
Watts JD, Gwaltney SR, Bartlett RJ. Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene Journal of Chemical Physics. 105: 6979-6988. DOI: 10.1063/1.471988 |
0.737 |
|
| 1996 |
Sun J, Bartlett RJ. Second‐order many‐body perturbation‐theory calculations in extended systems The Journal of Chemical Physics. 104: 8553-8565. DOI: 10.1063/1.471545 |
0.332 |
|
| 1996 |
Olsen J, Jo/rgensen P, Koch H, Balkova A, Bartlett RJ. Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions The Journal of Chemical Physics. 104: 8007-8015. DOI: 10.1063/1.471518 |
0.492 |
|
| 1996 |
Perera SA, Nooijen M, Bartlett RJ. Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants The Journal of Chemical Physics. 104: 3290-3305. DOI: 10.1063/1.471092 |
0.729 |
|
| 1996 |
Nooijen M, Bartlett RJ. General spin adaptation of open‐shell coupled cluster theory The Journal of Chemical Physics. 104: 2652-2668. DOI: 10.1063/1.471010 |
0.649 |
|
| 1996 |
Korkin AA, Balkova A, Bartlett RJ, Boyd RJ, Schleyer PvR. The 28-Electron Tetraatomic Molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for Computational and Experimental Chemistry The Journal of Physical Chemistry. 100: 5702-5714. DOI: 10.1021/Jp960125J |
0.463 |
|
| 1996 |
Watts JD, Bartlett RJ. Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods Chemical Physics Letters. 258: 581-588. DOI: 10.1016/0009-2614(96)00708-7 |
0.39 |
|
| 1996 |
Watts JD, Franz JA, Bartlett RJ. Radical hydrogen transfer reactions: benchmark calculations on the C2H4…H…C2H4 transition state Chemical Physics Letters. 249: 496-500. DOI: 10.1016/0009-2614(95)01420-9 |
0.429 |
|
| 1996 |
Gwaltney SR, Nooijen M, Bartlett RJ. Simplified methods for equation-of-motion coupled-cluster excited state calculations Chemical Physics Letters. 248: 189-198. DOI: 10.1016/0009-2614(95)01329-6 |
0.816 |
|
| 1996 |
Mei CJ, Monkhorst HJ, Bartlett RJ. On the intrinsic conductivity of polysulphur-nitride Zeitschrift FüR Physik B Condensed Matter. 101: 73-78. DOI: 10.1007/S002570050182 |
0.32 |
|
| 1995 |
Szalay PG, Bartlett RJ. Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis The Journal of Chemical Physics. 103: 3600-3612. DOI: 10.1063/1.470243 |
0.451 |
|
| 1995 |
Szalay PG, Nooijen M, Bartlett RJ. Alternative ansätze in single reference coupled-cluster theory. III. A critical analysis of different methods Journal of Chemical Physics. 103: 281-298. DOI: 10.1063/1.469641 |
0.686 |
|
| 1995 |
Nooijen M, Bartlett RJ. Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method The Journal of Chemical Physics. 102: 6735-6756. DOI: 10.1063/1.469147 |
0.735 |
|
| 1995 |
Balková A, Bartlett RJ. On the singlet–triplet separation in methylene: A critical comparison of single‐ versus two‐determinant (generalized valence bond) coupled cluster theory The Journal of Chemical Physics. 102: 7116-7123. DOI: 10.1063/1.469105 |
0.495 |
|
| 1995 |
Meissner L, Bartlett RJ. A dressing for the matrix elements of the singles and doubles equation‐of‐motion coupled‐cluster method that recovers additive separability of excitation energies The Journal of Chemical Physics. 102: 7490-7498. DOI: 10.1063/1.469080 |
0.337 |
|
| 1995 |
Nooijen M, Bartlett RJ. Equation of motion coupled cluster method for electron attachment The Journal of Chemical Physics. 102: 3629-3647. DOI: 10.1063/1.468592 |
0.726 |
|
| 1995 |
Franz JA, Autrey T, Camaioni DM, Watts JD, Bartlett RJ. Role of aromatic structure in pathways of hydrogen transfer and bond cleavage in coal liquefaction: Theoretical studies Coal Science and Technology. 24: 1411-1414. DOI: 10.1016/S0167-9449(06)80069-8 |
0.322 |
|
| 1995 |
Bene JED, Watts JD, Bartlett RJ. The electronic absorption spectra of ClOCl and ClClO. An ab initio EOM-CCSD(T) investigation Chemical Physics Letters. 246: 541-545. DOI: 10.1016/0009-2614(95)01151-1 |
0.458 |
|
| 1995 |
Gwaltney SR, Bartlett RJ. An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone Chemical Physics Letters. 241: 26-32. DOI: 10.1016/0009-2614(95)00608-7 |
0.723 |
|
| 1995 |
Kucharski SA, Bartlett RJ. Sixth-order many-body perturbation theory for molecular calculations Chemical Physics Letters. 237: 264-272. DOI: 10.1016/0009-2614(95)00298-I |
0.454 |
|
| 1995 |
Sekino H, Bartlett RJ. Frequency-dependent hyperpolarizabilities in the coupled-cluster method: the Kerr effect for molecules Chemical Physics Letters. 234: 87-93. DOI: 10.1016/0009-2614(95)00007-Q |
0.406 |
|
| 1995 |
Watts JD, Bartlett RJ. Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies Chemical Physics Letters. 233: 81-87. DOI: 10.1016/0009-2614(94)01434-W |
0.474 |
|
| 1995 |
Watts JD, Urban M, Bartlett RJ. Accurate electrical and spectroscopic properties ofX 1?+ BeO from coupled-cluster methods Theoretical Chemistry Accounts. 90: 341-355. DOI: 10.1007/Bf01113541 |
0.516 |
|
| 1994 |
Sekino H, Oliphant N, Bartlett RJ. Property evaluation using the Hartree–Fock‐density‐functional‐theory method: An efficient formalism for first‐ and second‐order properties The Journal of Chemical Physics. 101: 7788-7794. DOI: 10.1063/1.468272 |
0.344 |
|
| 1994 |
Watts JD, Bartlett RJ. Accurate electron affinities of small carbon clusters The Journal of Chemical Physics. 101: 409-415. DOI: 10.1063/1.468149 |
0.448 |
|
| 1994 |
Balková A, Bartlett RJ. A multireference coupled‐cluster study of the ground state and lowest excited states of cyclobutadiene The Journal of Chemical Physics. 101: 8972-8987. DOI: 10.1063/1.468025 |
0.407 |
|
| 1994 |
Perera SA, Sekino H, Bartlett RJ. Coupled‐cluster calculations of indirect nuclear coupling constants: The importance of non‐Fermi contact contributions The Journal of Chemical Physics. 101: 2186-2191. DOI: 10.1063/1.467725 |
0.447 |
|
| 1994 |
Watts JD, Bartlett RJ. The inclusion of connected triple excitations in the equation‐of‐motion coupled‐cluster method The Journal of Chemical Physics. 101: 3073-3078. DOI: 10.1063/1.467620 |
0.395 |
|
| 1994 |
Szalay PG, Bartlett RJ. Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone Journal of Chemical Physics. 101: 4936-4944. DOI: 10.1063/1.467416 |
0.46 |
|
| 1994 |
Oliphant N, Bartlett RJ. A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods Journal of Chemical Physics. 100: 6550-6561. DOI: 10.1063/1.467064 |
0.413 |
|
| 1994 |
Perera SA, Watts JD, Bartlett RJ. A theoretical study of hyperfine coupling constants The Journal of Chemical Physics. 100: 1425-1434. DOI: 10.1063/1.466620 |
0.44 |
|
| 1994 |
Oliphant N, Bartlett RJ. Theoretical Determination of Charge-Transfer and Ligand Field Transition Energies for FeCl4- Using the EOM-CCSD Method Journal of the American Chemical Society. 116: 4091-4092. DOI: 10.1021/Ja00088A060 |
0.308 |
|
| 1994 |
Cernusak I, Urban M, Stanton JF, Bartlett RJ. C2H4B2N2: Ab Initio Prediction of Structure and Properties of Ring and Chain Compounds The Journal of Physical Chemistry. 98: 8653-8659. DOI: 10.1021/J100086A012 |
0.5 |
|
| 1994 |
Sekino H, Bartlett RJ. Nuclear coupling constants obtained by the equation-of-motion coupled cluster theory Chemical Physics Letters. 225: 486-493. DOI: 10.1016/0009-2614(94)87116-7 |
0.474 |
|
| 1994 |
Pluta T, Noga J, Bartlett RJ. Determination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments International Journal of Quantum Chemistry. 52: 379-393. DOI: 10.1002/Qua.560520837 |
0.389 |
|
| 1994 |
Watts JD, Bartlett RJ. Coupled-Cluster singles, doubles, and triples calculations with hartree-fock and brueckner orbital reference determinants: A comparative study International Journal of Quantum Chemistry. 52: 195-203. DOI: 10.1002/Qua.560520820 |
0.385 |
|
| 1994 |
Urban M, Watts JD, Bartlett RJ. On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical International Journal of Quantum Chemistry. 52: 211-225. DOI: 10.1002/Qua.560520121 |
0.438 |
|
| 1994 |
Perera SA, Bernholdt DE, Bartlett RJ. Localized Hartree product orbitals in correlated studies of molecules International Journal of Quantum Chemistry. 49: 559-573. DOI: 10.1002/Qua.560490502 |
0.47 |
|
| 1993 |
Stanton JF, Bartlett RJ. A coupled‐cluster based effective Hamiltonian method for dynamic electric polarizabilities The Journal of Chemical Physics. 99: 5178-5183. DOI: 10.1063/1.466019 |
0.61 |
|
| 1993 |
Balková A, Bartlett RJ. The two‐determinant coupled‐cluster method for electric properties of excited electronic states: The lowest1B1and3B1states of the water molecule The Journal of Chemical Physics. 99: 7907-7915. DOI: 10.1063/1.465668 |
0.393 |
|
| 1993 |
Gwaltney SR, Bartlett RJ. Comment on: The relation between intensity and dipole moment for bending modes in linear molecules The Journal of Chemical Physics. 99: 3151-3152. DOI: 10.1063/1.465174 |
0.681 |
|
| 1993 |
Stanton JF, Bartlett RJ. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties The Journal of Chemical Physics. 98: 7029-7039. DOI: 10.1063/1.464746 |
0.6 |
|
| 1993 |
Watts JD, Gauss J, Bartlett RJ. Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients The Journal of Chemical Physics. 98: 8718-8733. DOI: 10.1063/1.464480 |
0.569 |
|
| 1993 |
Stanton JF, Bartlett RJ. Does chlorine peroxide exhibit a strong ultraviolet absorption near 250 nm? The Journal of Chemical Physics. 98: 9335-9339. DOI: 10.1063/1.464412 |
0.571 |
|
| 1993 |
Burkholder TR, Andrews L, Bartlett RJ. Reaction of boron atoms with carbon dioxide: matrix and ab initio calculated infrared spectra of OBCO The Journal of Physical Chemistry. 97: 3500-3503. DOI: 10.1021/J100116A010 |
0.312 |
|
| 1993 |
Ajith Perera S, Bartlett RJ. Relativistic effects at the correlated level. An application to interhalogens Chemical Physics Letters. 216: 606-612. DOI: 10.1016/0009-2614(93)90150-Y |
0.52 |
|
| 1993 |
Comeau DC, Bartlett RJ. The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states Chemical Physics Letters. 207: 414-423. DOI: 10.1016/0009-2614(93)89023-B |
0.447 |
|
| 1993 |
Meissner L, Balková A, Bartlett RJ. Multiple solutions of the single-reference coupled-cluster method Chemical Physics Letters. 212: 177-184. DOI: 10.1016/0009-2614(93)87127-O |
0.419 |
|
| 1993 |
Szalay PG, Bartlett RJ. Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI Chemical Physics Letters. 214: 481-488. DOI: 10.1016/0009-2614(93)85670-J |
0.458 |
|
| 1993 |
Kucharski SA, Bartlett RJ. Coupled-cluster methods correct through sixth order Chemical Physics Letters. 206: 574-583. DOI: 10.1016/0009-2614(93)80186-S |
0.425 |
|
| 1993 |
Cremer D, Gauss J, Kraka E, Stanton JF, Bartlett RJ. A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies Chemical Physics Letters. 209: 547-556. DOI: 10.1016/0009-2614(93)80131-8 |
0.699 |
|
| 1993 |
Meissner L, Bartlett RJ. Electron propagator theory with the ground state correlated by the coupled-cluster method International Journal of Quantum Chemistry. 48: 67-80. DOI: 10.1002/Qua.560480810 |
0.509 |
|
| 1993 |
Watts JD, Bartlett RJ. Triple excitations in coupled-cluster theory: Energies and analytical derivatives International Journal of Quantum Chemistry. 48: 51-66. DOI: 10.1002/Qua.560480809 |
0.472 |
|
| 1992 |
Kucharski SA, Balková A, Szalay PG, Bartlett RJ. Hilbert space multireference coupled‐cluster methods. II. A model study on H8 The Journal of Chemical Physics. 97: 4289-4300. DOI: 10.1063/1.463931 |
0.38 |
|
| 1992 |
Kucharski SA, Bartlett RJ. The coupled‐cluster single, double, triple, and quadruple excitation method The Journal of Chemical Physics. 97: 4282-4288. DOI: 10.1063/1.463930 |
0.424 |
|
| 1992 |
Stanton JF, Bartlett RJ, Rittby CML. Fock space multireference coupled‐cluster theory for general single determinant reference functions The Journal of Chemical Physics. 97: 5560-5567. DOI: 10.1063/1.463763 |
0.597 |
|
| 1992 |
Stanton JF, Gauss J, Bartlett RJ. On the choice of orbitals for symmetry breaking problems with application to NO3 The Journal of Chemical Physics. 97: 5554-5559. DOI: 10.1063/1.463762 |
0.663 |
|
| 1992 |
Lauderdale WJ, Stanton JF, Gauss J, Watts JD, Bartlett RJ. Restricted open‐shell Hartree–Fock‐based many‐body perturbation theory: Theory and application of energy and gradient calculations The Journal of Chemical Physics. 97: 6606-6620. DOI: 10.1063/1.463664 |
0.713 |
|
| 1992 |
Gauss J, Stanton JF, Bartlett RJ. Analytic ROHF–MBPT(2) second derivatives The Journal of Chemical Physics. 97: 7825-7828. DOI: 10.1063/1.463452 |
0.687 |
|
| 1992 |
Watts JD, Gauss J, Stanton JF, Bartlett RJ. Linear and cyclic isomers of C4. A theoretical study with coupled‐cluster methods and large basis sets The Journal of Chemical Physics. 97: 8372-8381. DOI: 10.1063/1.463407 |
0.685 |
|
| 1992 |
Stanton JF, Gauss J, Bartlett RJ, Helgaker T, Jo/rgensen P, Jensen HJA, Taylor PR. Interconversion of diborane (4) isomers The Journal of Chemical Physics. 97: 1211-1216. DOI: 10.1063/1.463247 |
0.684 |
|
| 1992 |
Watts JD, Bartlett RJ. A theoretical study of linear carbon cluster monoanions, C−n, and dianions, C2−n (n=2–10) The Journal of Chemical Physics. 97: 3445-3457. DOI: 10.1063/1.462980 |
0.459 |
|
| 1992 |
Watts JD, Bartlett RJ. Coupled‐cluster calculations on the C2 molecule and the C+2 and C−2 molecular ions The Journal of Chemical Physics. 96: 6073-6084. DOI: 10.1063/1.462649 |
0.345 |
|
| 1992 |
Cernusak I, Beck S, Bartlett RJ. Potential energy surface of borazirene (HCNBH) The Journal of Physical Chemistry. 96: 10284-10289. DOI: 10.1021/J100204A035 |
0.343 |
|
| 1992 |
Lauderdale WJ, Stanton JF, Bartlett RJ. Stability and energetics of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene (N6), and octaazacubane (N8) The Journal of Physical Chemistry. 96: 1173-1178. DOI: 10.1021/J100182A029 |
0.552 |
|
| 1992 |
Neogrády P, Černušák I, Urban M, Bartlett RJ. The isomerization of HNCBH3 ⇌ HCNBH3 Journal of Molecular Structure: Theochem. 258: 261-269. DOI: 10.1016/0166-1280(92)85069-W |
0.378 |
|
| 1992 |
Watts JD, Gauss J, Bartlett RJ. Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T) Chemical Physics Letters. 200: 1-7. DOI: 10.1016/0009-2614(92)87036-O |
0.6 |
|
| 1992 |
Stanton JF, Gauss J, Bartlett RJ. Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions Chemical Physics Letters. 195: 194-199. DOI: 10.1016/0009-2614(92)86135-5 |
0.675 |
|
| 1992 |
Watts JD, Bartlett RJ. The nature of monocyclic C10. A theoretical investigation using coupled-cluster methods Chemical Physics Letters. 190: 19-24. DOI: 10.1016/0009-2614(92)86095-Y |
0.493 |
|
| 1992 |
Szalay PG, Stanton JF, Bartlett RJ. A systematic coupled-cluster investigation of structure and vibrational frequencies of the lowest electronic states of ketenyl radical Chemical Physics Letters. 193: 573-579. DOI: 10.1016/0009-2614(92)85850-A |
0.591 |
|
| 1992 |
Barysz M, Rittby M, Bartlett RJ. Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone Chemical Physics Letters. 193: 373-379. DOI: 10.1016/0009-2614(92)85645-Q |
0.47 |
|
| 1992 |
Balková A, Bartlett RJ. Coupled-cluster method for open-shell singlet states Chemical Physics Letters. 193: 364-372. DOI: 10.1016/0009-2614(92)85644-P |
0.496 |
|
| 1992 |
Stanton JF, Gauss J, Watts JD, Lauderdale WJ, Bartlett RJ. The ACES II program system International Journal of Quantum Chemistry. 44: 879-894. DOI: 10.1002/Qua.560440876 |
0.662 |
|
| 1992 |
Urban M, Bartlett RJ, Alexander SA. Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results International Journal of Quantum Chemistry. 44: 271-290. DOI: 10.1002/Qua.560440824 |
0.361 |
|
| 1992 |
Kucharski SA, Bartlett RJ. Coupled-cluster method for an incomplete model space International Journal of Quantum Chemistry. 44: 107-115. DOI: 10.1002/Qua.560440810 |
0.384 |
|
| 1992 |
Szalay PG, Bartlett RJ. Alternative ans�tze in coupled-cluster theory. IV. Comparison for the two electron problem and the role of exclusion principle violating (EPV) terms International Journal of Quantum Chemistry. 44: 85-106. DOI: 10.1002/Qua.560440809 |
0.461 |
|
| 1992 |
Sekino H, Bartlett RJ. New algorithm for high-order time-dependent hartree-fock theory for nonlinear optical properties International Journal of Quantum Chemistry. 43: 119-134. DOI: 10.1002/Qua.560430111 |
0.374 |
|
| 1991 |
Balková A, Kucharski SA, Meissner L, Bartlett RJ. The multireference coupled‐cluster method in Hilbert space: An incomplete model space application to the LiH molecule The Journal of Chemical Physics. 95: 4311-4316. DOI: 10.1063/1.461754 |
0.36 |
|
| 1991 |
Watts JD, Bartlett RJ. A coupled‐cluster study of inversion symmetry breaking in the F+2 molecular ion The Journal of Chemical Physics. 95: 6652-6657. DOI: 10.1063/1.461535 |
0.364 |
|
| 1991 |
Kucharski SA, Bartlett RJ. Structure and decomposition path of the HIF radical The Journal of Chemical Physics. 95: 433-440. DOI: 10.1063/1.461444 |
0.42 |
|
| 1991 |
Kucharski SA, Bartlett RJ. Hilbert space multireference coupled‐cluster methods. I. The single and double excitation model The Journal of Chemical Physics. 95: 8227-8238. DOI: 10.1063/1.461301 |
0.303 |
|
| 1991 |
Gauss J, Stanton JF, Bartlett RJ. Analytic evaluation of energy gradients at the coupled‐cluster singles and doubles level using quasi‐restricted Hartree–Fock open‐shell reference functions The Journal of Chemical Physics. 95: 2639-2645. DOI: 10.1063/1.460916 |
0.671 |
|
| 1991 |
Gauss J, Stanton JF, Bartlett RJ. Coupled‐cluster open‐shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations The Journal of Chemical Physics. 95: 2623-2638. DOI: 10.1063/1.460915 |
0.676 |
|
| 1991 |
Sekino H, Bartlett RJ. Hyperpolarizabilities of molecules with frequency dependence and electron correlation The Journal of Chemical Physics. 94: 3665-3669. DOI: 10.1063/1.460705 |
0.403 |
|
| 1991 |
Stanton JF, Gauss J, Bartlett RJ. Potential nonrigidity of the NO3 radical The Journal of Chemical Physics. 94: 4084-4087. DOI: 10.1063/1.460636 |
0.701 |
|
| 1991 |
Stanton JF, Gauss J, Watts JD, Bartlett RJ. A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations The Journal of Chemical Physics. 94: 4334-4345. DOI: 10.1063/1.460620 |
0.667 |
|
| 1991 |
Watts JD, Stanton JF, Gauss J, Bartlett RJ. A coupled‐cluster study of the ground state of C+3 The Journal of Chemical Physics. 94: 4320-4327. DOI: 10.1063/1.460618 |
0.683 |
|
| 1991 |
Stanton JF, Watts JD, Bartlett RJ. Harmonic vibrational frequencies and infrared intensities from analytic fourth‐order many‐body perturbation theory gradients The Journal of Chemical Physics. 94: 404-413. DOI: 10.1063/1.460356 |
0.558 |
|
| 1991 |
Meissner L, Bartlett RJ. Transformation of the Hamiltonian in excitation energy calculations: Comparison between Fock‐space multireference coupled‐cluster and equation‐of‐motion coupled‐cluster methods The Journal of Chemical Physics. 94: 6670-6676. DOI: 10.1063/1.460295 |
0.417 |
|
| 1991 |
Magers DH, Lipscomb WN, Bartlett RJ, Stanton JF. The equilibrium structure and harmonic vibrational frequencies of ozone: Coupled cluster results including triple excitations The Journal of Chemical Physics. 96: 1945-1947. DOI: 10.1063/1.457053 |
0.812 |
|
| 1991 |
Hamrick YM, Zee RJV, Godbout JT, Weltner W, Lauderdale WJ, Stanton JF, Bartlett RJ. The boron-carbon monoxide molecule [Erratum to document cited in CA114(16):150616s] The Journal of Physical Chemistry. 95: 5366-5366. DOI: 10.1021/J100166A081 |
0.43 |
|
| 1991 |
Hamrick YM, Van Zee RJ, Godbout JT, Weltner W, Lauderdale WJ, Stanton JF, Bartlett RJ. The boron-carbon monoxide molecule The Journal of Physical Chemistry. 95: 2840-2844. DOI: 10.1021/J100160A039 |
0.522 |
|
| 1991 |
Stanton JF, Rittby CML, Bartlett RJ, Toohey DW. Low-lying isomers of the chlorine oxide dimer: a theoretical study The Journal of Physical Chemistry. 95: 2107-2110. DOI: 10.1021/J100159A004 |
0.466 |
|
| 1991 |
Ferris KF, Franz JA, Sosa CP, Bartlett RJ. Theoretical investigation of the relative stabilities of singlet and triplet disulfides Chemical Physics Letters. 185: 251-255. DOI: 10.1016/S0009-2614(91)85056-3 |
0.509 |
|
| 1991 |
Lauderdale WJ, Stanton JF, Gauss J, Watts JD, Bartlett RJ. Many-body perturbation theory with a restricted open-shell Hartree—Fock reference Chemical Physics Letters. 187: 21-28. DOI: 10.1016/0009-2614(91)90478-R |
0.66 |
|
| 1991 |
Balková A, Kucharski S, Bartlett RJ. The multi-reference Hilbert space coupled-cluster study of the Li2 molecule. Application in a complete model space Chemical Physics Letters. 182: 511-518. DOI: 10.1016/0009-2614(91)90116-Q |
0.436 |
|
| 1991 |
Watts JD, Cernusak I, Bartlett RJ. A coupled-cluster study of the photoelectron spectra of C- 4 Chemical Physics Letters. 178: 259-265. DOI: 10.1016/0009-2614(91)87066-K |
0.417 |
|
| 1991 |
Watts JD, Stanton JF, Bartlett RJ. A benchmark coupled-cluster single, double, and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule Chemical Physics Letters. 178: 471-474. DOI: 10.1016/0009-2614(91)87004-U |
0.585 |
|
| 1991 |
Gauss J, Lauderdale WJ, Stanton JF, Watts JD, Bartlett RJ. Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions Chemical Physics Letters. 182: 207-215. DOI: 10.1016/0009-2614(91)80203-A |
0.738 |
|
| 1991 |
Rittby CML, Bartlett RJ. Multireference coupled cluster theory in Fock space Theoretica Chimica Acta. 80: 469-482. DOI: 10.1007/Bf01119666 |
0.503 |
|
| 1991 |
Bartlett RJ. Coupled-cluster theory in atomic physics and quantum chemistry Theoretica Chimica Acta. 80: 71-79. DOI: 10.1007/Bf01119614 |
0.459 |
|
| 1991 |
Kucharski SA, Bartlett RJ. Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations Theoretica Chimica Acta. 80: 387-405. DOI: 10.1007/Bf01117419 |
0.416 |
|
| 1991 |
Balkov� A, Kucharski SA, Meissner L, Bartlett RJ. A Hilbert space multi-reference coupled-cluster study of the H4 model system Theoretica Chimica Acta. 80: 335-348. DOI: 10.1007/Bf01117417 |
0.41 |
|
| 1991 |
Kucharski SA, Balkov� A, Bartlett RJ. Performance of single-reference coupled-cluster methods for quasidegenerate problems: The H4 model Theoretica Chimica Acta. 80: 321-334. DOI: 10.1007/Bf01117416 |
0.423 |
|
| 1990 |
Zarrabian S, Laidig WD, Bartlett RJ. Convergence properties of multireference many-body perturbation theory. Physical Review. A. 41: 4711-4720. PMID 9903690 DOI: 10.1103/Physreva.41.4711 |
0.421 |
|
| 1990 |
Watts JD, Cernusak I, Noga J, Bartlett RJ, Bauschlicher CW, Lee TJ, Rendell AP, Taylor PR. Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3 The Journal of Chemical Physics. 93: 8875-8880. DOI: 10.1063/1.459226 |
0.386 |
|
| 1990 |
Meissner L, Kucharski SA, Bartlett RJ. Excitation energies with multireference many‐body perturbation theory The Journal of Chemical Physics. 93: 1847-1856. DOI: 10.1063/1.459062 |
0.416 |
|
| 1990 |
Watts JD, Bartlett RJ. The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions The Journal of Chemical Physics. 93: 6104-6105. DOI: 10.1063/1.459002 |
0.365 |
|
| 1990 |
Meissner L, Bartlett RJ. A general model‐space coupled‐cluster method using a Hilbert‐space approach The Journal of Chemical Physics. 92: 561-567. DOI: 10.1063/1.458406 |
0.446 |
|
| 1990 |
Bartlett RJ, Watts J, Kucharski S, Noga J. Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods Chemical Physics Letters. 165: 513-522. DOI: 10.1016/0009-2614(90)87031-L |
0.448 |
|
| 1990 |
Sekino H, Bartlett RJ. Relativistic coupled cluster calculations on neutral and highly ionized atoms International Journal of Quantum Chemistry. 38: 241-244. DOI: 10.1002/Qua.560382424 |
0.453 |
|
| 1990 |
Fitzgerald GB, Bartlett RJ. Optimum structures and vibrational frequencies of (SIC)2 clusters International Journal of Quantum Chemistry. 38: 121-128. DOI: 10.1002/Qua.560380207 |
0.404 |
|
| 1989 |
Pluta T, Bartlett RJ, Adamowicz L. Metastable He2- and its autodetachment spectra: An accurate coupled-cluster study Physical Review A. 40: 2253-2259. DOI: 10.1103/Physreva.40.2253 |
0.435 |
|
| 1989 |
Meissner L, Kucharski SA, Bartlett RJ. A multireference coupled‐cluster method for special classes of incomplete model spaces The Journal of Chemical Physics. 91: 6187-6194. DOI: 10.1063/1.457437 |
0.33 |
|
| 1989 |
Magers DH, Lipscomb WN, Bartlett RJ, Stanton JF. The equilibrium structure and harmonic vibrational frequencies of ozone: Coupled cluster results including triple excitations The Journal of Chemical Physics. 91: 1945-1947. DOI: 10.1063/1.457053 |
0.709 |
|
| 1989 |
Meissner L, Bartlett RJ. The general model space effective Hamiltonian in order‐for‐order expansion The Journal of Chemical Physics. 91: 4800-4808. DOI: 10.1063/1.456718 |
0.32 |
|
| 1989 |
Kucharski SA, Noga J, Bartlett RJ. Fifth‐order many‐body perturbation theory for molecular correlation energies The Journal of Chemical Physics. 90: 7282-7290. DOI: 10.1063/1.456206 |
0.426 |
|
| 1989 |
Stanton JF, Lipscomb WN, Magers DH, Bartlett RJ. Highly correlated single‐reference studies of the O3 potential surface. I. Effects of high order excitations on the equilibrium structure and harmonic force field of ozone The Journal of Chemical Physics. 90: 1077-1082. DOI: 10.1063/1.456161 |
0.651 |
|
| 1989 |
Stanton JF, Lipscomb WN, Magers DH, Bartlett RJ. Highly correlated single-reference studies of the O3 potential surface. I. Effects of high order excitations on the equilibrium structure and harmonic force field of ozone The Journal of Chemical Physics. 90: 1077-1082. DOI: 10.1063/1.456161 |
0.801 |
|
| 1989 |
Salter EA, Trucks GW, Bartlett RJ. Analytic energy derivatives in many‐body methods. I. First derivatives The Journal of Chemical Physics. 90: 1752-1766. DOI: 10.1063/1.456069 |
0.388 |
|
| 1989 |
Stanton JF, Lipscomb WN, Magers DH, Bartlett RJ. Correlated studies of infrared intensities The Journal of Chemical Physics. 90: 3241-3249. DOI: 10.1063/1.455876 |
0.794 |
|
| 1989 |
Rittby M, Pal S, Bartlett RJ. Multireference coupled‐cluster method: Ionization potentials and excitation energies for ketene and diazomethane The Journal of Chemical Physics. 90: 3214-3220. DOI: 10.1063/1.455873 |
0.583 |
|
| 1989 |
Stanton JF, Lipscomb WN, Bartlett RJ. A theoretical investigation of the structure and properties of BH5 Journal of the American Chemical Society. 111: 5173-5180. DOI: 10.1021/Ja00196A025 |
0.648 |
|
| 1989 |
Stanton JF, Lipscomb WN, Bartlett RJ. Early stages of diborane pyrolysis: A computational study Journal of the American Chemical Society. 111: 5165-5173. DOI: 10.1021/Ja00196A024 |
0.568 |
|
| 1989 |
Watts JD, Rittby M, Bartlett RJ. Calculation of molecular ionization potentials using single- and multireference coupled-cluster methods. Application of methyleneamine, CH2NH, and methylenephosphine, CH2PH Journal of the American Chemical Society. 111: 4155-4160. DOI: 10.1021/Ja00194A002 |
0.464 |
|
| 1989 |
Les A, Adamowicz L, Bartlett RJ. Relative stability of cytosine tautomers with the coupled cluster method and first-order correlation orbitals The Journal of Physical Chemistry. 93: 4001-4005. DOI: 10.1021/J100347A028 |
0.435 |
|
| 1989 |
Bartlett RJ. Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry The Journal of Physical Chemistry. 93: 1697-1708. DOI: 10.1021/J100342A008 |
0.316 |
|
| 1989 |
Stanton JF, Lipscomb WN, Bartlett RJ, McKee ML. Electron correlation effects on the ground-state structure and stability of triborane(9) Inorganic Chemistry. 28: 109-111. DOI: 10.1021/Ic00300A025 |
0.608 |
|
| 1989 |
Bartlett RJ, Kucharski SA, Noga J. Alternative coupled-cluster ansätze II. The unitary coupled-cluster method Chemical Physics Letters. 155: 133-140. DOI: 10.1016/S0009-2614(89)87372-5 |
0.461 |
|
| 1989 |
Sosa C, Trucks GW, Purvis GD, Bartlett RJ. An application of the SCF, MBPT and CC correlated densities: a graphical display along the potential energy surface of CH 4 —>CH 3 +H Journal of Molecular Graphics. 7: 28-32. DOI: 10.1016/0263-7855(89)80054-2 |
0.303 |
|
| 1989 |
Kwiatkowski JS, Kubulat K, Person WB, Bartlett RJ, Leszczynski J. The quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds Journal of Molecular Structure. 198: 187-203. DOI: 10.1016/0022-2860(89)80038-9 |
0.387 |
|
| 1989 |
Pal S, Rittby M, Bartlett RJ. Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations Chemical Physics Letters. 160: 212-218. DOI: 10.1016/0009-2614(89)87584-0 |
0.628 |
|
| 1989 |
Sosa C, Geertsen J, Trucks GW, Bartlett RJ, Franz JA. Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O Chemical Physics Letters. 159: 148-154. DOI: 10.1016/0009-2614(89)87399-3 |
0.416 |
|
| 1989 |
Kucharski SA, Bartlett RJ. Coupled-cluster methods that include connected quadruple excitations, T4: CCSDTQ-1 and Q(CCSDT) Chemical Physics Letters. 158: 550-555. DOI: 10.1016/0009-2614(89)87388-9 |
0.426 |
|
| 1989 |
Gordon MS, Baldridge KK, Bernholdt DE, Bartlett RJ. The transition state and barrier heights for the reaction O(3P) +HCl→OH+Cl Chemical Physics Letters. 158: 189-192. DOI: 10.1016/0009-2614(89)87319-1 |
0.366 |
|
| 1989 |
Watts JD, Trucks GW, Bartlett RJ. The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method Chemical Physics Letters. 157: 359-366. DOI: 10.1016/0009-2614(89)87262-8 |
0.469 |
|
| 1989 |
Watts JD, Trucks GW, Bartlett RJ. Coupled-cluster, unitary coupled-cluster and MBPT(4) open-shell analytical gradient methods Chemical Physics Letters. 164: 502-508. DOI: 10.1016/0009-2614(89)85246-7 |
0.441 |
|
| 1989 |
Geertsen J, Rittby M, Bartlett RJ. The equation-of-motion coupled-cluster method: Excitation energies of Be and CO Chemical Physics Letters. 164: 57-62. DOI: 10.1016/0009-2614(89)85202-9 |
0.49 |
|
| 1989 |
Stanton JF, Bartlett RJ, Magers DH, Lipscomb WN. Highly correlated single reference studies of the O3 potential surface. Dissociation and atomization energies Chemical Physics Letters. 163: 333-338. DOI: 10.1016/0009-2614(89)85145-0 |
0.837 |
|
| 1989 |
LES A, ADAMOWICZ L, BARTLETT RJ. ChemInform Abstract: Relative Stability of Cytosine Tautomers (I)-(III) with the Coupled Cluster Method and First-Order Correlation Orbitals. Cheminform. 20. DOI: 10.1002/chin.198935066 |
0.322 |
|
| 1988 |
Purvis GD, Sekino H, Bartlett RJ. Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions Collection of Czechoslovak Chemical Communications. 53: 2203-2213. DOI: 10.1135/Cccc19882203 |
0.445 |
|
| 1988 |
Adamowicz L, Bartlett RJ. Very accurate correlated calculations on diatomic molecules with numerical orbitals: The hydrogen fluoride molecule Physical Review A. 37: 1-5. DOI: 10.1103/Physreva.37.1 |
0.467 |
|
| 1988 |
Čársky P, Bartlett RJ, Fitzgerald G, Noga J, Špirko V. Ab initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene The Journal of Chemical Physics. 89: 3008-3015. DOI: 10.1063/1.454956 |
0.419 |
|
| 1988 |
Szalewicz K, Cole SJ, Kołos W, Bartlett RJ. A theoretical study of the water dimer interaction The Journal of Chemical Physics. 89: 3662-3673. DOI: 10.1063/1.454886 |
0.423 |
|
| 1988 |
Bernholdt DE, Magers DH, Bartlett RJ. Stability and properties of C4 isomers Journal of Chemical Physics. 89: 3612-3617. DOI: 10.1063/1.454881 |
0.733 |
|
| 1988 |
Adamowicz L, Bartlett RJ, Sadlej AJ. Optimized virtual orbital space for high‐level correlated calculations. II. Electric properties The Journal of Chemical Physics. 88: 5749-5758. DOI: 10.1063/1.454721 |
0.374 |
|
| 1988 |
Adamowicz L, Bartlett RJ. Excited state electron affinities of NaF, LiCl, and NaCl The Journal of Chemical Physics. 88: 313-316. DOI: 10.1063/1.454656 |
0.444 |
|
| 1988 |
Stanton JF, Lipscomb WN, Bartlett RJ. Structure, energetics, and vibrational spectra of beryllium borohydride isomers The Journal of Chemical Physics. 88: 5726-5734. DOI: 10.1063/1.454532 |
0.657 |
|
| 1988 |
Sosa C, Noga J, Bartlett RJ. A study of the Be2 potential curve using the full (CCSDT) coupled‐cluster method: The importance of T4 clusters The Journal of Chemical Physics. 88: 5974-5976. DOI: 10.1063/1.454511 |
0.386 |
|
| 1988 |
Kucharski SA, Noga J, Bartlett RJ. Dipole moment of IF and other interhalogen molecules The Journal of Chemical Physics. 88: 1035-1040. DOI: 10.1063/1.454271 |
0.341 |
|
| 1988 |
Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D. Molecular applications of multireference coupled‐cluster methods using an incomplete model space: Direct calculation of excitation energies The Journal of Chemical Physics. 88: 4357-4366. DOI: 10.1063/1.453795 |
0.682 |
|
| 1988 |
Bartlett RJ. Configuring it out Nature. 334: 113-113. DOI: 10.1038/334113A0 |
0.356 |
|
| 1988 |
Urban M, Bartlett RJ. MBPT and coupled-cluster investigation of isomerization reactions: HCN .ltbbrac. = .rtbbrac. HNC, BH3CN- .ltbbrac. = .rtbbrac. BH3NC-, and HCNBH3 .ltbbrac. = .rtbbrac. HNCBH3 Journal of the American Chemical Society. 110: 4926-4931. DOI: 10.1021/Ja00223A009 |
0.37 |
|
| 1988 |
Magers DH, Salter EA, Bartlett RJ, Salter C, Hess BA, Schaad LJ. Do stable isomers of N3H3 exist Journal of the American Chemical Society. 110: 3435-3446. DOI: 10.1021/Ja00219A016 |
0.681 |
|
| 1988 |
Rittby M, Bartlett RJ. An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen The Journal of Physical Chemistry. 92: 3033-3036. DOI: 10.1021/J100322A004 |
0.411 |
|
| 1988 |
Trucks GW, Noga J, Bartlett RJ. Convergence of the coupled-cluster singles, doubles and triples method Chemical Physics Letters. 145: 548-554. DOI: 10.1016/0009-2614(88)87418-9 |
0.444 |
|
| 1988 |
Pluta T, Sadlej AJ, Bartlett RJ. Polarizability of OH Chemical Physics Letters. 143: 91-96. DOI: 10.1016/0009-2614(88)87017-9 |
0.35 |
|
| 1988 |
Trucks GW, Watts JD, Salter E, Bartlett RJ. Analytical MBPT(4) gradients Chemical Physics Letters. 153: 490-495. DOI: 10.1016/0009-2614(88)85248-5 |
0.395 |
|
| 1988 |
Sosa C, Noga J, Purvis GD, Bartlett RJ. An application of the full CCSDT coupled-cluster method to potential energy curves: The CH4→CH3+H dissociation Chemical Physics Letters. 153: 139-146. DOI: 10.1016/0009-2614(88)85201-1 |
0.493 |
|
| 1988 |
Zarrabian S, Bartlett RJ. Application of high-order multi-reference MBPT to the excitation energies of the Be atom Chemical Physics Letters. 153: 133-138. DOI: 10.1016/0009-2614(88)85200-X |
0.39 |
|
| 1988 |
Trucks G, Salter E, Noga J, Bartlett R. Analytic many-body perturbation theory MBPT(4) response properties Chemical Physics Letters. 150: 37-44. DOI: 10.1016/0009-2614(88)80393-2 |
0.368 |
|
| 1988 |
Bartlett RJ, Noga J. The expectation value coupled-cluster method and analytical energy derivatives Chemical Physics Letters. 150: 29-36. DOI: 10.1016/0009-2614(88)80392-0 |
0.446 |
|
| 1988 |
Trucks GW, Salter E, Sosa C, Bartlett RJ. Theory and implementation of the MBPT density matrix. An application to one-electron properties Chemical Physics Letters. 147: 359-366. DOI: 10.1016/0009-2614(88)80249-5 |
0.386 |
|
| 1988 |
Adamowicz L, Bartlett RJ, Kwiatkowski JS, Person WB. Theoretical study of PO and PO? Theoretica Chimica Acta. 73: 135-145. DOI: 10.1007/Bf00528200 |
0.466 |
|
| 1988 |
Kucharski SA, Bartlett RJ. Multireference many-body perturbation theory International Journal of Quantum Chemistry. 34: 383-405. DOI: 10.1002/Qua.560340843 |
0.377 |
|
| 1988 |
Pluta T, Bartlett RJ, Adamowicz L. Numerical hartree-fock characterization of metastable states of the He?2 anion International Journal of Quantum Chemistry. 34: 225-230. DOI: 10.1002/Qua.560340826 |
0.397 |
|
| 1987 |
Salter EA, Sekino H, Bartlett RJ. Property evaluation and orbital relaxation in coupled cluster methods The Journal of Chemical Physics. 87: 502-509. DOI: 10.1063/1.453596 |
0.475 |
|
| 1987 |
Bartlett RJ, Cole SJ, Purvis GD, Ermler WC, Hsieh HC, Shavitt I. The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations The Journal of Chemical Physics. 87: 6579-6591. DOI: 10.1063/1.453443 |
0.673 |
|
| 1987 |
Adamowicz L, Bartlett RJ. Erratum: Numerical coupled Hartree–Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H+2, HD+, and D2 molecules [J. Chem. Phys. 84, 4988 (1986)] The Journal of Chemical Physics. 86: 7250-7250. DOI: 10.1063/1.452792 |
0.34 |
|
| 1987 |
Adamowicz L, Bartlett RJ. Optimized virtual orbital space for high‐level correlated calculations Journal of Chemical Physics. 86: 6314-6324. DOI: 10.1063/1.452468 |
0.414 |
|
| 1987 |
Noga J, Bartlett RJ. The full CCSDT model for molecular electronic structure The Journal of Chemical Physics. 86: 7041-7050. DOI: 10.1063/1.452353 |
0.387 |
|
| 1987 |
Laidig WD, Saxe P, Bartlett RJ. The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory The Journal of Chemical Physics. 86: 887-907. DOI: 10.1063/1.452291 |
0.528 |
|
| 1987 |
Cole SJ, Bartlett RJ. Comparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets The Journal of Chemical Physics. 86: 873-881. DOI: 10.1063/1.452289 |
0.435 |
|
| 1987 |
Person WB, Kwiatkowski JS, Bartlett RJ. Quantitative prediction and interpretation of vibrational spectra of organo-phosphorus compounds: Part I. Phosphine oxide (H3PO) and phosphinous acid (H2POH) Journal of Molecular Structure. 157: 237-254. DOI: 10.1016/0022-2860(87)87095-3 |
0.311 |
|
| 1987 |
Noga J, Bartlett RJ, Urban M. Towards a full CCSDT model for electron correlation. CCSDT-n models Chemical Physics Letters. 134: 126-132. DOI: 10.1016/0009-2614(87)87107-5 |
0.396 |
|
| 1987 |
Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D. Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde Chemical Physics Letters. 137: 273-278. DOI: 10.1016/0009-2614(87)80218-X |
0.709 |
|
| 1987 |
Stanton JF, Bartlett RJ, Lipscomb WN. A coupled-cluster and MBPT study of B2H6 and BH3 Chemical Physics Letters. 138: 525-530. DOI: 10.1016/0009-2614(87)80117-3 |
0.699 |
|
| 1987 |
Salter E, Trucks GW, Fitzgerald G, Bartlett RJ. Theory and application of MBPT(3) gradients: The density approach Chemical Physics Letters. 141: 61-70. DOI: 10.1016/0009-2614(87)80093-3 |
0.374 |
|
| 1987 |
Jaworski A, Person WB, Adamowicz L, Bartlett RJ. Study of the conformation of the dilithioacetylene molecule International Journal of Quantum Chemistry. 32: 613-621. DOI: 10.1002/Qua.560320762 |
0.39 |
|
| 1987 |
Sekino H, Bartlett RJ. Coupled-cluster evaluation of geometrical derivatives of properties using nonrelaxed orbitals International Journal of Quantum Chemistry. 32: 487-493. DOI: 10.1002/Qua.560320747 |
0.428 |
|
| 1987 |
Adamowicz L, Bartlett RJ. MBPT and coupled cluster calculation on the neon atom with numerical orbitals International Journal of Quantum Chemistry. 31: 173-177. DOI: 10.1002/Qua.560310117 |
0.475 |
|
| 1987 |
Adamowicz L, Bartlett RJ. Optimized virtual ortibal space for high-level correlated calculations The Journal of Chemical Physics. 86: 6314-6324. |
0.338 |
|
| 1986 |
Urban M, Noga J, Cole SJ, Bartlett RJ. Erratum: Towards a full CCSDT model for electron correlation [J. Chem. Phys. 83, 4041 (1985)] The Journal of Chemical Physics. 85: 5383-5383. DOI: 10.1063/1.451873 |
0.304 |
|
| 1986 |
Fitzgerald G, Harrison RJ, Bartlett RJ. Analytic energy gradients for general coupled‐cluster methods and fourth‐order many‐body perturbation theory The Journal of Chemical Physics. 85: 5143-5150. DOI: 10.1063/1.451823 |
0.416 |
|
| 1986 |
Graham RL, Yeager DL, Olsen J, Jørgensen P, Harrison R, Zarrabian S, Bartlett R. Excitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations The Journal of Chemical Physics. 85: 6544-6549. DOI: 10.1063/1.451436 |
0.4 |
|
| 1986 |
Sekino H, Bartlett RJ. Frequency dependent nonlinear optical properties of molecules The Journal of Chemical Physics. 85: 976-989. DOI: 10.1063/1.451255 |
0.33 |
|
| 1986 |
Sekino H, Bartlett RJ. Nuclear spin–spin coupling constants evaluated using many body methods The Journal of Chemical Physics. 85: 3945-3949. DOI: 10.1063/1.450916 |
0.461 |
|
| 1986 |
Adamowicz L, Bartlett RJ. Accurate numerical orbital MBPT/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride The Journal of Chemical Physics. 84: 6837-6839. DOI: 10.1063/1.450688 |
0.433 |
|
| 1986 |
Cole SJ, Szalewicz K, Purvis GD, Bartlett RJ. Correlated calculation of the interaction in the nitromethane dimer Journal of Chemical Physics. 84: 6833-6836. DOI: 10.1063/1.450687 |
0.4 |
|
| 1986 |
Adamowicz L, Bartlett RJ. Numerical coupled Hartree–Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H+2, HD+, and D+2 molecules The Journal of Chemical Physics. 84: 4988-4991. DOI: 10.1063/1.450672 |
0.41 |
|
| 1986 |
Sekino H, Bartlett RJ. Hyperpolarizabilities of the hydrogen fluoride molecule: A discrepancy between theory and experiment? The Journal of Chemical Physics. 84: 2726-2733. DOI: 10.1063/1.450348 |
0.397 |
|
| 1986 |
Magers DH, Harrison RJ, Bartlett RJ. Isomers and excitation energies of C4 The Journal of Chemical Physics. 84: 3284-3290. DOI: 10.1063/1.450259 |
0.744 |
|
| 1986 |
Kucharski SA, Bartlett RJ. Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches* Advances in Quantum Chemistry. 18: 281-344. DOI: 10.1016/S0065-3276(08)60051-9 |
0.424 |
|
| 1986 |
Trucks GW, Bartlett RJ. Isomers of Si2C2: an MBPT study Journal of Molecular Structure-Theochem. 135: 423-428. DOI: 10.1016/0166-1280(86)80075-6 |
0.324 |
|
| 1986 |
Salter E, Adamowicz L, Bartlett RJ. Comment on MBPT/CC nickel calculations Chemical Physics Letters. 130: 152-153. DOI: 10.1016/0009-2614(86)80443-2 |
0.354 |
|
| 1986 |
Adamowicz L, Bartlett RJ. Coupled cluster calculation of electron affinities of LiF Chemical Physics Letters. 129: 159-164. DOI: 10.1016/0009-2614(86)80189-0 |
0.465 |
|
| 1986 |
Harrison RJ, Bartlett RJ. A many-body perturbation theory and coupled cluster study of the water dimer International Journal of Quantum Chemistry. 30: 437-443. DOI: 10.1002/Qua.560300738 |
0.461 |
|
| 1986 |
Cole SJ, Szalewicz K, Bartlett RJ. Nitromethane dimer potential energy surface studies International Journal of Quantum Chemistry. 30: 695-711. DOI: 10.1002/Qua.560300512 |
0.301 |
|
| 1985 |
Fitzgerald G, Lee TJ, Schaefer HF, Bartlett RJ. The open chain or chemically bonded structure of H2O4: The hydroperoxyl radical dimer Journal of Chemical Physics. 83: 6275-6282. DOI: 10.1063/1.449577 |
0.397 |
|
| 1985 |
Adamowicz L, Bartlett RJ. Coupled cluster calculations with numerical orbitals for excited states of polar anions The Journal of Chemical Physics. 83: 6268-6274. DOI: 10.1063/1.449576 |
0.451 |
|
| 1985 |
Urban M, Noga J, Cole SJ, Bartlett RJ. Towards a full CCSDT model for electron correlation The Journal of Chemical Physics. 83: 4041-4046. DOI: 10.1063/1.449067 |
0.458 |
|
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