| Year |
Citation |
Score |
| 2024 |
Weinhold F, Glendening ED. Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials. Physical Chemistry Chemical Physics : Pccp. PMID 38196333 DOI: 10.1039/d3cp04790c |
0.666 |
|
| 2023 |
Weinhold F. "Noncovalent Interaction": A Chemical Misnomer That Inhibits Proper Understanding of Hydrogen Bonding, Rotation Barriers, and Other Topics. Molecules (Basel, Switzerland). 28. PMID 37175185 DOI: 10.3390/molecules28093776 |
0.339 |
|
| 2022 |
Weinhold F. High-Density "Windowpane" Coordination Patterns of Water Clusters and Their NBO/NRT Characterization. Molecules (Basel, Switzerland). 27. PMID 35807463 DOI: 10.3390/molecules27134218 |
0.303 |
|
| 2022 |
Fantuzzi F, Jiao Y, Dewhurst RD, Weinhold F, Braunschweig H, Engels B. Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes? Chemical Science. 13: 5118-5129. PMID 35655568 DOI: 10.1039/d1sc05988b |
0.326 |
|
| 2022 |
Weinhold F. Anti-Electrostatic Pi-Hole Bonding: How Covalency Conquers Coulombics. Molecules (Basel, Switzerland). 27. PMID 35056689 DOI: 10.3390/molecules27020377 |
0.342 |
|
| 2021 |
Glendening ED, Weinhold F. Pauling's Conceptions of Hybridization and Resonance in Modern Quantum Chemistry. Molecules (Basel, Switzerland). 26. PMID 34299384 DOI: 10.3390/molecules26144110 |
0.637 |
|
| 2021 |
Weinhold F, Glendening ED. Comment on "Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?" [J. Comput. Chem. 2021, 42, 412-417]. Journal of Computational Chemistry. 42: 1338-1340. PMID 34041769 DOI: 10.1002/jcc.26696 |
0.623 |
|
| 2021 |
Weinhold F. Sulfur Tetrahydride and Allied Superhydride Clusters: When Resonance Takes Precedence. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33566389 DOI: 10.1002/chem.202005420 |
0.321 |
|
| 2020 |
Jiao Y, Weinhold F. NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation. Molecules (Basel, Switzerland). 25. PMID 32899858 DOI: 10.3390/Molecules25184052 |
0.436 |
|
| 2020 |
Lahm ME, Maynard RK, Turney JM, Weinhold F, Schaefer HF. Substituted Ortho-Benzynes: Properties of the Triple Bond. The Journal of Organic Chemistry. PMID 32614582 DOI: 10.1021/Acs.Joc.0C01209 |
0.413 |
|
| 2019 |
Glendening ED, Landis CR, Weinhold F. NBO 7.0: New vistas in localized and delocalized chemical bonding theory. Journal of Computational Chemistry. PMID 31172571 DOI: 10.1002/Jcc.25873 |
0.682 |
|
| 2019 |
Jiao Y, Weinhold F. What Is the Nature of Supramolecular Bonding? Comprehensive NBO/NRT Picture of Halogen and Pnicogen Bonding in RPH···IF/FI Complexes (R = CH, OH, CF, CN, NO). Molecules (Basel, Switzerland). 24. PMID 31159347 DOI: 10.3390/Molecules24112090 |
0.44 |
|
| 2019 |
Glendening ED, Wright SJ, Weinhold F. Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming. Journal of Computational Chemistry. PMID 31077408 DOI: 10.1002/Jcc.25855 |
0.64 |
|
| 2019 |
Kyriakidou K, Karafiloglou P, Glendening E, Weinhold F. To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis. Journal of Computational Chemistry. PMID 30811040 DOI: 10.1002/Jcc.25803 |
0.704 |
|
| 2019 |
Weinhold F, Landis CR, Glendening ED. Resonance Theory Reboot. Journal of the American Chemical Society. PMID 30742414 DOI: 10.1021/Jacs.8B12336 |
0.684 |
|
| 2019 |
Glendening ED, Weinhold F. Resonance Natural Bond Orbitals (RNBOs): Efficient Semi-Localized Orbitals for Computing and Visualizing Reactive Chemical Processes. Journal of Chemical Theory and Computation. PMID 30612430 DOI: 10.1021/Acs.Jctc.8B00948 |
0.722 |
|
| 2018 |
Li L, Lei M, Xie Y, Weinhold F, Schaefer HF. Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners. Inorganic Chemistry. PMID 29911861 DOI: 10.1021/Acs.Inorgchem.8B00968 |
0.339 |
|
| 2018 |
Nori-Shargh D, Weinhold F. Natural Bond Orbital Theory of Pseudo-Jahn-Teller Effects. The Journal of Physical Chemistry. A. PMID 29672053 DOI: 10.1021/Acs.Jpca.7B12810 |
0.432 |
|
| 2018 |
Weinhold F. Theoretical Prediction of Robust Second-Row Oxyanion Clusters in the Metastable Domain of Antielectrostatic Hydrogen Bonding. Inorganic Chemistry. PMID 29381336 DOI: 10.1021/Acs.Inorgchem.7B02943 |
0.444 |
|
| 2018 |
Glendening E, Weinhold F. Natural resonance theory of chemical reactivity, with illustrative application to intramolecular Claisen rearrangement Tetrahedron. 74: 4799-4804. DOI: 10.1016/J.Tet.2018.07.054 |
0.678 |
|
| 2018 |
Glendening ED, Weinhold F. Efficient evaluation of poly-electron populations in natural bond orbital analysis Chemical Physics Letters. 711: 23-26. DOI: 10.1016/J.Cplett.2018.09.013 |
0.671 |
|
| 2018 |
Rengifo E, Gómez S, Arce JC, Weinhold F, Restrepo A. The role of hyperconjugation in the unusual conformation of thymine: A natural bond orbital analysis Computational and Theoretical Chemistry. 1130: 58-62. DOI: 10.1016/J.Comptc.2018.03.005 |
0.409 |
|
| 2017 |
Weinhold F, Glendening ED. Comment on "Natural Bond Orbitals and the Nature of the Hydrogen Bond". The Journal of Physical Chemistry. A. PMID 29211473 DOI: 10.1021/Acs.Jpca.7B08165 |
0.701 |
|
| 2017 |
Weinhold F. Why Do Cumulene Ketones Kink? The Journal of Organic Chemistry. PMID 28991474 DOI: 10.1021/Acs.Joc.7B02089 |
0.393 |
|
| 2017 |
Weinhold F. Polyion Covalency: Exotic Species from the Unexplored World of Electrostatically Shielded Molecular Ion Chemistry. Angewandte Chemie (International Ed. in English). PMID 28977727 DOI: 10.1002/Anie.201708691 |
0.356 |
|
| 2017 |
Perlt E, von Domaros M, Kirchner B, Ludwig R, Weinhold F. Predicting the Ionic Product of Water. Scientific Reports. 7: 10244. PMID 28860533 DOI: 10.1038/S41598-017-10156-W |
0.491 |
|
| 2016 |
Giraldo C, Gomez S, Weinhold F, Restrepo A. Insights into the mechanism of the Michael reaction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26990819 DOI: 10.1002/Cphc.201600166 |
0.37 |
|
| 2016 |
Zhang G, Li H, Weinhold F, Chen D. 3c/4e [small sigma, Greek, circumflex]-type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective. Physical Chemistry Chemical Physics : Pccp. PMID 26919739 DOI: 10.1039/C5Cp07965A |
0.458 |
|
| 2016 |
Weinhold F, Landis CR, Glendening ED. What is NBO analysis and how is it useful? Int. Rev. Phys. Chem.. 35: 399-440. DOI: 10.1080/0144235X.2016.1192262 |
0.667 |
|
| 2016 |
Knorr A, Stange P, Fumino K, Weinhold F, Ludwig R. Cover Picture: Spectroscopic Evidence for Clusters of Like-Charged Ions in Ionic Liquids Stabilized by Cooperative Hydrogen Bonding (ChemPhysChem 4/2016) Chemphyschem. 17: 445-445. DOI: 10.1002/Cphc.201600097 |
0.497 |
|
| 2015 |
Ludwig R, Knorr A, Stange P, Fumino K, Weinhold FA. Spectroscopic evidence for clusters of like-charged ions in ionic liquids stabilized by cooperative hydrogen bonding. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26670942 DOI: 10.1002/Cphc.201501134 |
0.522 |
|
| 2015 |
Zhang G, Yue H, Weinhold F, Wang H, Li H, Chen D. Resonance Character of Copper/Silver/Gold Bonding in Small Molecule⋅⋅⋅MX (X=F, Cl, Br, CH3 , CF3 ) Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2424-31. PMID 26083320 DOI: 10.1002/Cphc.201500211 |
0.383 |
|
| 2015 |
Weinhold F, Klein RA. Improved general understanding of the hydrogen-bonding phenomena: a reply. Angewandte Chemie (International Ed. in English). 54: 2600-2. PMID 25648316 DOI: 10.1002/Anie.201500262 |
0.38 |
|
| 2015 |
Landis CR, Hughes RP, Weinhold F. Bonding Analysis of TM(cAAC)2 (TM = Cu, Ag, and Au) and the Importance of Reference State Organometallics. 34: 3442-3449. DOI: 10.1021/Acs.Organomet.5B00429 |
0.376 |
|
| 2014 |
Weinhold F, Klein RA. Anti-electrostatic hydrogen bonds. Angewandte Chemie (International Ed. in English). 53: 11214-7. PMID 25196556 DOI: 10.1002/Anie.201405812 |
0.427 |
|
| 2014 |
Weinhold F, Schleyer Pv, McKee WC. Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description. Journal of Computational Chemistry. 35: 1499-508. PMID 24920537 DOI: 10.1002/Jcc.23654 |
0.455 |
|
| 2014 |
Weinhold F. Kinetics and mechanism of water cluster equilibria. The Journal of Physical Chemistry. B. 118: 7792-8. PMID 24437685 DOI: 10.1021/Jp411475S |
0.364 |
|
| 2014 |
Clauss AD, Nelsen SF, Ayoub M, Moore JW, Landis CR, Weinhold F. Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms Chemistry Education Research and Practice. 15: 417-434. DOI: 10.1039/C4Rp00057A |
0.398 |
|
| 2014 |
Weinhold F, Klein RA. What is a hydrogen bond? Resonance covalency in the supramolecular domain Chemistry Education Research and Practice. 15: 276-285. DOI: 10.1039/C4Rp00030G |
0.435 |
|
| 2014 |
Weinhold F, Klein RA. Addendum: Anti-Electrostatic Hydrogen Bonds Angewandte Chemie. 126: 13207-13207. DOI: 10.1002/Ange.201410097 |
0.376 |
|
| 2013 |
Weinhold F, West R. Hyperconjugative interactions in permethylated siloxanes and ethers: the nature of the SiO bond. Journal of the American Chemical Society. 135: 5762-7. PMID 23534528 DOI: 10.1021/Ja312222K |
0.356 |
|
| 2013 |
Glendening ED, Landis CR, Weinhold F. NBO 6.0: natural bond orbital analysis program. Journal of Computational Chemistry. 34: 1429-37. PMID 23483590 DOI: 10.1002/Jcc.23266 |
0.672 |
|
| 2013 |
Zimmerman HE, Weinhold F. Natural bond-bond polarizability: a Hückel-like electronic delocalization index. The Journal of Organic Chemistry. 78: 1844-50. PMID 22913835 DOI: 10.1021/Jo301620K |
0.466 |
|
| 2013 |
Glendening ED, Landis CR, Weinhold F. Erratum: NBO 6.0: Natural bond orbital analysis program Journal of Computational Chemistry. 34: 2134-2134. DOI: 10.1002/Jcc.23366 |
0.675 |
|
| 2012 |
Weinhold F. Natural bond orbital analysis: a critical overview of relationships to alternative bonding perspectives. Journal of Computational Chemistry. 33: 2363-79. PMID 22837029 DOI: 10.1002/Jcc.23060 |
0.449 |
|
| 2012 |
Weinhold F. Natural Bond Critical Point analysis: quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding. Journal of Computational Chemistry. 33: 2440-9. PMID 22837020 DOI: 10.1002/Jcc.23057 |
0.447 |
|
| 2012 |
Hansen DF, Westler WM, Kunze MB, Markley JL, Weinhold F, Led JJ. Accurate structure and dynamics of the metal-site of paramagnetic metalloproteins from NMR parameters using natural bond orbitals. Journal of the American Chemical Society. 134: 4670-82. PMID 22329704 DOI: 10.1021/Ja209348P |
0.542 |
|
| 2012 |
Weinhold F, Klein RA. What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions Molecular Physics. 110: 565-579. DOI: 10.1080/00268976.2012.661478 |
0.407 |
|
| 2012 |
Landis CR, Weinhold F. Comments on "is it time to retire the hybrid atomic orbital?" Journal of Chemical Education. 89: 570-572. DOI: 10.1021/Ed200491Q |
0.395 |
|
| 2012 |
Glendening ED, Landis CR, Weinhold F. Natural bond orbital methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 1-42. DOI: 10.1002/Wcms.51 |
0.723 |
|
| 2012 |
Weinhold F, Landis CR. Dscovering Chemistry with Natural Bond Orbitals Wiley. 1-319. |
0.32 |
|
| 2011 |
Westler WM, Lin IJ, Perczel A, Weinhold F, Markley JL. Hyperfine-shifted 13C resonance assignments in an iron-sulfur protein with quantum chemical verification: aliphatic C-H···S 3-center-4-electron interactions. Journal of the American Chemical Society. 133: 1310-6. PMID 21207994 DOI: 10.1021/Ja1049059 |
0.541 |
|
| 2011 |
Weinhold F, West R. The nature of the silicon-oxygen bond Organometallics. 30: 5815-5824. DOI: 10.1021/Om200675D |
0.422 |
|
| 2009 |
Zhang X, Zummack W, Schröder D, Weinhold FA, Schwarz H. Isotope-sensitive degenerate [1,3]-hydrogen migration versus competitive enol-keto tautomerization. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11815-9. PMID 19810062 DOI: 10.1002/Chem.200902176 |
0.32 |
|
| 2007 |
Hernández-Soto H, Weinhold F, Francisco JS. Radical hydrogen bonding: origin of stability of radical-molecule complexes. The Journal of Chemical Physics. 127: 164102. PMID 17979314 DOI: 10.1063/1.2784558 |
0.419 |
|
| 2007 |
Weinhold F, Landis CR. Chemistry. High bond orders in metal-metal bonding. Science (New York, N.Y.). 316: 61-3. PMID 17412945 DOI: 10.1126/Science.1140756 |
0.365 |
|
| 2007 |
Bell MJ, Lau KC, Krisch MJ, Bennett DI, Butler LJ, Weinhold F. Characterization of the methoxy carbonyl radical formed via photolysis of methyl chloroformate at 193.3 nm. The Journal of Physical Chemistry. A. 111: 1762-70. PMID 17309241 DOI: 10.1021/Jp066056I |
0.37 |
|
| 2007 |
Landis CR, Weinhold F. Valence and extra-valence orbitals in main group and transition metal bonding. Journal of Computational Chemistry. 28: 198-203. PMID 17063478 DOI: 10.1002/Jcc.20492 |
0.388 |
|
| 2007 |
Bent HA, Weinhold F. News from the periodic table: An introduction to "Periodicity symbols, tables, and models for higher-order valency and donor-acceptor kinships" Journal of Chemical Education. 84: 1145-1146. DOI: 10.1021/Ed084P1145 |
0.34 |
|
| 2006 |
Wilke JJ, Weinhold F. Resonance bonding patterns of peroxide chemistry: cyclic three-center hyperbonding in "phosphadioxirane" intermediates. Journal of the American Chemical Society. 128: 11850-9. PMID 16953625 DOI: 10.1021/Ja060676F |
0.456 |
|
| 2006 |
Burnette RR, Weinhold F. Determination of the conformation of 2-hydroxy- and 2-aminobenzoic acid dimers using 13C NMR and density functional theory/natural bond order analysis: the central importance of the carboxylic acid carbon. The Journal of Physical Chemistry. A. 110: 8832-9. PMID 16836447 DOI: 10.1021/Jp058300W |
0.38 |
|
| 2006 |
Landis CR, Weinhold F. Origin of trans-bent geometries in maximally bonded transition metal and main group molecules. Journal of the American Chemical Society. 128: 7335-45. PMID 16734489 DOI: 10.1021/Ja060992U |
0.406 |
|
| 2005 |
Weinhold F. Resonance Character of Hydrogen-bonding Interactions in Water and Other H-bonded Species. Advances in Protein Chemistry. 72: 121-55. PMID 16581375 DOI: 10.1016/S0065-3233(05)72005-2 |
0.436 |
|
| 2005 |
Weinhold F, Landis CR. Valency and bonding: A natural bond orbital donor–acceptor perspective Valency and Bonding: a Natural Bond Orbital Donor-Acceptor Perspective. 1-749. DOI: 10.1017/CBO9780511614569 |
0.31 |
|
| 2005 |
Weinhold F, Landis CR. Valency and Bonding: A Natural Bond Orbital, Donor-Acceptor Perspective Cambridge University Press. 1-760. |
0.303 |
|
| 2004 |
Alabugin IV, Manoharan M, Weinhold FA. Blue-shifted and red-shifted hydrogen bonds in hypervalent rare-gas FRg-H⋯Y sandwiches Journal of Physical Chemistry A. 108: 4720-4730. DOI: 10.1021/Jp049723L |
0.439 |
|
| 2003 |
Alabugin IV, Manoharan M, Peabody S, Weinhold F. Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization. Journal of the American Chemical Society. 125: 5973-87. PMID 12733938 DOI: 10.1021/Ja034656E |
0.385 |
|
| 2003 |
Hansen MJ, Wendt MA, Weinhold F. Tests of quantum cluster equilibrium (QCE)-based computational methods for describing formic acid clustering Molecular Physics. 101: 1147-1153. DOI: 10.1080/0026897031000075679 |
0.742 |
|
| 2002 |
Westler WM, Weinhold F, Markley JL. Quantum chemical calculations on structural models of the catalytic site of chymotrypsin: comparison of calculated results with experimental data from NMR spectroscopy. Journal of the American Chemical Society. 124: 14373-81. PMID 12452711 DOI: 10.1021/Ja027735J |
0.584 |
|
| 2002 |
Ludwig R, Behler J, Klink B, Weinhold F. Molecular composition of liquid sulfur. Angewandte Chemie (International Ed. in English). 41: 3199-202. PMID 12207388 DOI: 10.1002/1521-3773(20020902)41:17<3199::Aid-Anie3199>3.0.Co;2-9 |
0.509 |
|
| 2002 |
DeRider ML, Wilkens SJ, Waddell MJ, Bretscher LE, Weinhold F, Raines RT, Markley JL. Collagen stability: insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations. Journal of the American Chemical Society. 124: 2497-505. PMID 11890798 DOI: 10.1021/Ja0166904 |
0.788 |
|
| 2002 |
Wilkens SJ, Westler WM, Weinhold F, Markley JL. Trans-hydrogen-bond (h2)J(NN) and (h1)J(NH) couplings in the DNA A-T base pair: natural bond orbital analysis. Journal of the American Chemical Society. 124: 1190-1. PMID 11841286 DOI: 10.1021/Ja017169C |
0.808 |
|
| 2002 |
Ludwig R, Weinhold F. Quantum Cluster Equilibrium theory of liquids: Isotopically substituted QCE/3-21G model water Zeitschrift Fur Physikalische Chemie. 216: 659-674. DOI: 10.1524/Zpch.2002.216.5.659 |
0.466 |
|
| 2002 |
Hansen MJ, Wendt MA, Weinhold F, Farrar TC. Experimental and theoretical spin-spin coupling constants for [15N] formamide Molecular Physics. 100: 2807-2814. DOI: 10.1080/00268970210142602 |
0.742 |
|
| 2002 |
Ludwig R, Behler J, Klink B, Weinhold F. Die molekulare Zusammensetzung des fl��ssigen Schwefels Angewandte Chemie. 114: 3331-3335. DOI: 10.1002/1521-3757(20020902)114:17<3331::Aid-Ange3331>3.0.Co;2-M |
0.363 |
|
| 2001 |
Wilkens SJ, Westler WM, Markley JL, Weinhold F. Natural J-coupling analysis: interpretation of scalar J-couplings in terms of natural bond orbitals. Journal of the American Chemical Society. 123: 12026-36. PMID 11724611 DOI: 10.1021/Ja016284K |
0.803 |
|
| 2001 |
WEINHOLD F, LANDIS CR. NATURAL BOND ORBITALS AND EXTENSIONS OF LOCALIZED BONDING CONCEPTS Chem. Educ. Res. Pract.. 2: 91-104. DOI: 10.1039/B1Rp90011K |
0.411 |
|
| 2000 |
Bruch LW, Weinhold F. Diamagnetism of helium Journal of Chemical Physics. 113: 8667-8670. DOI: 10.1063/1.1318766 |
0.301 |
|
| 2000 |
Ludwig R, Weinhold F. Quantum cluster equilibrium theory of liquids: Light and heavy QCE/3-21G model water Physical Chemistry Chemical Physics. 2: 1613-1619. DOI: 10.1039/A908690K |
0.451 |
|
| 1999 |
Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids: Temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol Molecular Physics. 97: 479-486. DOI: 10.1080/00268979909482848 |
0.503 |
|
| 1999 |
Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids: Molecular clusters and thermodynamics of liquid ethanol Molecular Physics. 97: 465-477. DOI: 10.1080/00268979909482847 |
0.446 |
|
| 1999 |
Ludwig R, Weinhold F. Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral "bucky-ice" Journal of Chemical Physics. 110: 508-515. DOI: 10.1063/1.478136 |
0.459 |
|
| 1999 |
Weinhold F. Chemical Bonding as a Superposition Phenomenon Journal of Chemical Education. 76: 1141-1146. DOI: 10.1021/Ed076P1141 |
0.409 |
|
| 1999 |
Badenhoop JK, Weinhold F. Natural steric analysis of internal rotation barriers International Journal of Quantum Chemistry. 72: 269-280. DOI: 10.1002/(Sici)1097-461X(1999)72:4<269::Aid-Qua9>3.0.Co;2-8 |
0.803 |
|
| 1998 |
Wendt MA, Meiler J, Weinhold F, Farrar TC. Solvent and concentration dependence of the hydroxyl chemical shift of methanol Molecular Physics. 93: 145-151. DOI: 10.1080/00268979809482198 |
0.75 |
|
| 1998 |
Wendt MA, Weinhold F, Farrar TC. Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level Journal of Chemical Physics. 109: 5945-5947. DOI: 10.1063/1.477218 |
0.724 |
|
| 1998 |
Weinhold F. Quantum cluster equilibrium theory of liquids: Illustrative application to water Journal of Chemical Physics. 109: 373-384. DOI: 10.1063/1.476574 |
0.302 |
|
| 1998 |
Weinhold F. Quantum cluster equilibrium theory of liquids: General theory and computer implementation Journal of Chemical Physics. 109: 367-372. DOI: 10.1063/1.476573 |
0.326 |
|
| 1998 |
Wilkens SJ, Xia B, Volkman BF, Weinhold F, Markley JL, Westler WM. Inadequacies of the Point-Dipole Approximation for Describing Electron−Nuclear Interactions in Paramagnetic Proteins: Hybrid Density Functional Calculations and the Analysis of NMR Relaxation of High-Spin Iron(III) Rubredoxin The Journal of Physical Chemistry B. 102: 8300-8305. DOI: 10.1021/Jp982018Q |
0.798 |
|
| 1998 |
Ludwig R, Reis O, Winter R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids: Temperature dependence of hydrogen bonding in liquid N-methylacetamide studied by IR spectra Journal of Physical Chemistry B. 102: 9312-9318. DOI: 10.1021/Jp971575U |
0.424 |
|
| 1998 |
Wilkens SJ, Xia B, Weinhold F, Markley JL, Westler WM. Nmr investigations of clostridium pasteurianum rubredoxin. Origin of hyperfine 1H, 2H, 13C, and 15N NMR chemical shifts in iron- sulfur proteins as determined by comparison of experimental data with hybrid density functional calculations Journal of the American Chemical Society. 120: 4806-4814. DOI: 10.1021/Ja973489D |
0.791 |
|
| 1998 |
Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids part ii: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ammonia Berichte Der Bunsengesellschaft/Physical Chemistry Chemical Physics. 102: 205-212. DOI: 10.1002/bbpc.19981020211 |
0.373 |
|
| 1998 |
Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids part I: Molecular clusters and thermodynamics of liquid ammonia Berichte Der Bunsengesellschaft/Physical Chemistry Chemical Physics. 102: 197-204. DOI: 10.1002/bbpc.19981020210 |
0.349 |
|
| 1998 |
Glendening ED, Badenhoop JK, Weinhold F. Natural resonance theory: III. Chemical applications Journal of Computational Chemistry. 19: 628-646. DOI: 10.1002/(Sici)1096-987X(19980430)19:6<628::Aid-Jcc5>3.0.Co;2-T |
0.794 |
|
| 1998 |
Glendening ED, Weinhold F. Natural resonance theory: II. Natural bond order and valency Journal of Computational Chemistry. 19: 610-627. DOI: 10.1002/(Sici)1096-987X(19980430)19:6<610::Aid-Jcc4>3.0.Co;2-U |
0.728 |
|
| 1998 |
Glendening ED, Weinhold F. Natural resonance theory: I. General formalism Journal of Computational Chemistry. 19: 593-609. DOI: 10.1002/(Sici)1096-987X(19980430)19:6<593::Aid-Jcc3>3.0.Co;2-M |
0.673 |
|
| 1997 |
Moiseyev N, Weinhold F. High harmonic generation spectra of neutral helium by the complex-scaled (t,t′) method: Role of dynamical electron correlation Physical Review Letters. 78: 2100-2103. DOI: 10.1103/Physrevlett.78.2100 |
0.495 |
|
| 1997 |
Badenhoop JK, Weinhold F. Natural steric analysis: Ab initio van der Waals radii of atoms and ions Journal of Chemical Physics. 107: 5422-5432. DOI: 10.1063/1.475149 |
0.791 |
|
| 1997 |
Bohmann JA, Weinhold F, Farrar TC. Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations Journal of Chemical Physics. 107: 1173-1184. DOI: 10.1063/1.474464 |
0.445 |
|
| 1997 |
Ludwig R, Weinhold F, Farrar TC. Theoretical study of hydrogen bonding in liquid and gaseous N-methylformamide Journal of Chemical Physics. 107: 499-507. DOI: 10.1063/1.474411 |
0.501 |
|
| 1997 |
Badenhoop JK, Weinhold F. Natural bond orbital analysis of steric interactions Journal of Chemical Physics. 107: 5406-5421. DOI: 10.1063/1.474248 |
0.81 |
|
| 1997 |
Ludwig R, Weinhold F, Farrar TC. Structure of liquid N-methylacetamide: Temperature dependence of NMR chemical shifts and quadrupole coupling constants Journal of Physical Chemistry A. 101: 8861-8870. DOI: 10.1021/Jp971360K |
0.511 |
|
| 1997 |
Weinhold F. Nature of H-bonding in clusters, liquids, and enzymes: An ab initio, natural bond orbital perspective Journal of Molecular Structure: Theochem. 398: 181-197. DOI: 10.1016/S0166-1280(96)04936-6 |
0.419 |
|
| 1996 |
Ludwig R, Weinhold F, Farrar TC. Effective O-17 quadrupole moments for the calibrated computation of quadrupole coupling parameters at different levels of theory Journal of Chemical Physics. 105: 8223-8230. DOI: 10.1063/1.472702 |
0.503 |
|
| 1996 |
Eiden GC, Lu KT, Badenhoop J, Weinhold F, Weisshaar JC. Threshold photoionization spectra of benzyl radical: Cation vibrational states and ab initio calculations Journal of Chemical Physics. 104: 8886-8895. DOI: 10.1063/1.471624 |
0.785 |
|
| 1995 |
Edison AS, Markley JL, Weinhold F. Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data. Journal of Biomolecular Nmr. 5: 332. PMID 22911507 DOI: 10.1007/Bf00211763 |
0.674 |
|
| 1995 |
Ludwig R, Weinhold F, Farrar TC. Experimental and theoretical determination of the temperature dependence of deuteron and oxygen quadrupole coupling constants of liquid water The Journal of Chemical Physics. 103: 6941-6950. DOI: 10.1063/1.470371 |
0.495 |
|
| 1995 |
Ludwig R, Weinhold F, Farrar TC. Temperature dependence of hydrogen bonding in neat, liquid formamide The Journal of Chemical Physics. 103: 3636-3642. DOI: 10.1063/1.470040 |
0.519 |
|
| 1995 |
King BF, Weinhold F. Structure and spectroscopy of (HCN)n clusters: Cooperative and electronic delocalization effects in C-H⋯N hydrogen bonding The Journal of Chemical Physics. 103: 333-347. DOI: 10.1063/1.469645 |
0.644 |
|
| 1995 |
Ludwig R, Weinhold F, Farrar TC. Experimental and theoretical studies of hydrogen bonding in neat, liquid formamide The Journal of Chemical Physics. 102: 5118-5125. DOI: 10.1063/1.469237 |
0.549 |
|
| 1995 |
Lu KT, Weinhold F, Weisshaar JC. Understanding barriers to internal rotation in substituted toluenes and their cations The Journal of Chemical Physics. 102: 6787-6805. DOI: 10.1063/1.469151 |
0.369 |
|
| 1995 |
Edison AS, Weinhold F, Markley JL. Theoretical Studies of Protium/Deuterium Fractionation Factors and Cooperative Hydrogen Bonding in Peptides Journal of the American Chemical Society. 117: 9619-9624. DOI: 10.1021/Ja00143A001 |
0.664 |
|
| 1995 |
Edison AS, Markley JL, Weinhold F. Ab Initio Calculations of Protium/Deuterium Fractionation Factors in O2H5+ Clusters The Journal of Physical Chemistry. 99: 8013-8016. DOI: 10.1021/J100020A025 |
0.649 |
|
| 1995 |
Suidan L, Badenhoop JK, Glendening ED, Weinhold F. Common Textbook and Teaching Misrepresentations of Lewis Structures Journal of Chemical Education. 72: 583. DOI: 10.1021/Ed072P583 |
0.765 |
|
| 1995 |
Edison AS, Markley JL, Weinhold F. Ab initio calculations of protium/deuterium fractionation factors in O2H5 + clusters Journal of Physical Chemistry. 99: 8013-8016. |
0.536 |
|
| 1995 |
Edison AS, Weinhold F, Markley JL. Theoretical studies of protium/deuterium fractionation factors and cooperative hydrogen bonding in peptides Journal of the American Chemical Society. 117: 9619-9624. |
0.556 |
|
| 1994 |
Edison AS, Weinhold F, Westler WM, Markley JL. Estimates of phi and psi torsion angles in proteins from one-, two- and three-bond nuclear spin-spin couplings: application to staphylococcal nuclease. Journal of Biomolecular Nmr. 4: 543-51. PMID 8075540 DOI: 10.1007/Bf00156619 |
0.615 |
|
| 1994 |
Edison AS, Markley JL, Weinhold F. Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data. Journal of Biomolecular Nmr. 4: 519-42. PMID 8075539 DOI: 10.1007/BF00156618 |
0.601 |
|
| 1994 |
Kuramshina GM, Weinhold F, Kochikov IV, Yagola AG, Pentin, Y. Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization J. Chem. Phys.. 100: 1414-1424. DOI: 10.1063/1.466619 |
0.33 |
|
| 1993 |
Glendening ED, Faust R, Streitwieser A, Vollhardt KPC, Weinhold F. The role of delocalization in benzene Journal of the American Chemical Society. 115: 10952-10957. DOI: 10.1021/ja00076a061 |
0.574 |
|
| 1993 |
Glendening ED, Faust R, Streitwieser A, Vollhardt KPC, Weinhold F. The role of delocalization in benzene Journal of the American Chemical Society. 115: 10952-10957. DOI: 10.1021/Ja00076A061 |
0.699 |
|
| 1993 |
Edison AS, Markley JL, Weinhold F. Calculation of nuclear spin-spin coupling constants with ab initio molecular orbital wave functions The Journal of Physical Chemistry. 97: 11657-11665. DOI: 10.1021/J100147A018 |
0.665 |
|
| 1992 |
Nemukhin AV, Weinhold F. Natural bond orbitals in multconfigurational expansions: Local treatment of electron correlation in molecules J. Chem. Phys.. 92: 1095-1108. DOI: 10.1063/1.463289 |
0.375 |
|
| 1992 |
Nemuhkin AV, Weinhold F. Structures of the aluminum oxides studied by ab initio methods with natural bond orbital analysis J. Chem. Phys.. 97: 3420-3430. DOI: 10.1063/1.462978 |
0.319 |
|
| 1991 |
Eiden GC, Weinhold F, Weisshaar JC. Photoelectron spectroscopy of free radicals with cm−1 resolution: The benzyl cation The Journal of Chemical Physics. 95: 8665-8668. DOI: 10.1063/1.461249 |
0.378 |
|
| 1991 |
Rensberger KJ, Blair JT, Weinhold F, Crim FF. Experimental and theoretical study of the relaxation of vibrationally excited HF by NO and CO The Journal of Chemical Physics. 96: 1688-1696. DOI: 10.1063/1.457076 |
0.733 |
|
| 1991 |
Reed AE, Weinhold F. Natural bond orbital analysis of internal rotation barriers and related phenomena Isr. J. Chem.. 31: 277-285. DOI: 10.1002/Ijch.199100032 |
0.714 |
|
| 1988 |
Blair JT, Weisshaar JC, Weinhold F. The 2Ag excited state of (CO)+2 The Journal of Chemical Physics. 88: 1467-1468. DOI: 10.1063/1.454740 |
0.659 |
|
| 1988 |
Weinhold FA, Carpenter JE. Transferability of natural bond orbitals J. Am. Chem. Soc.. 110: 368-372. DOI: 10.1021/Ja00210A008 |
0.669 |
|
| 1988 |
Carpenter JE, Weinhold F. Torsion-vibration interactions in hydrogen peroxide. II. Natural bond orbital analysis J. Phys. Chem.. 92: 4306-4313. DOI: 10.1021/J100326A013 |
0.67 |
|
| 1988 |
Carpenter JE, Weinhold F. Torsion-vibration interactions in hydrogen peroxide. 1. Calculation of the trans barrier for hydroxyls overtone excitations up to v = 8 The Journal of Physical Chemistry. 92: 4295-4306. DOI: 10.1021/j100326a012 |
0.622 |
|
| 1988 |
Weinhold FA, Reed AE, Curtiss LA. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Chem. Rev.. 88: 899-926. DOI: 10.1021/Cr00088A005 |
0.7 |
|
| 1988 |
Weinhold FA, Carpenter JE. Some remarks on nonorthogonal orbitals in quantum chemistry J. Mol. Struct. (Theochem). 165: 189-202. DOI: 10.1016/0166-1280(88)87018-0 |
0.669 |
|
| 1988 |
Weinhold FA, Carpenter JE. Analysis of the geometry of the hydroxymethyl radical by the 'different hybrids for different spins' natural bond orbital procedure J. Mol. Struct. (Theochem). 169: 41-62. DOI: 10.1016/0166-1280(88)80248-3 |
0.665 |
|
| 1988 |
SEILER P, WEISMAN GR, GLENDENING ED, WEINHOLD F, JOHNSON VB, DUNITZ JD. ChemInform Abstract: A C(sp3)-Bound Methyl Group in the Eclipsed Conformation: Experimental and Theoretical Evidence for C-H···O Hydrogen Bonds Cheminform. 19. DOI: 10.1002/chin.198805050 |
0.635 |
|
| 1988 |
Weinhold F, Carpenter JE. The natural bond orbital Lewis structure concept for molecules, radicals, and radical ions Proceedings of the International Workshop On the Structure of Small Molecules and Ions (Plenum, New York). 227-236. |
0.626 |
|
| 1987 |
Weinhold FA, Blair Jt, Weisshaar JC, Carpenter JE. Photodissociation of (CO)2(+): Theoretical studies of ground 2Bu and excited 2Bg potential energy surfaces J. Chem. Phys.. 87: 392-410. DOI: 10.1063/1.453584 |
0.8 |
|
| 1987 |
Seiler P, Weisman GR, Glendening ED, Weinhold F, Johnson VB, Dunitz JD. Observation of an Eclipsed Csp3-CH3 Bond in a Tricyclic Orthoamide; Experimental and Theoretical Evidence for CH⃛O Hydrogen Bonds Angewandte Chemie International Edition in English. 26: 1175-1177. DOI: 10.1002/Anie.198711751 |
0.659 |
|
| 1987 |
Seiler P, Weisman GR, Glendening ED, Weinhold F, Johnson VB, Dunitz JD. Eine Csp3-gebundene Methylgruppe in ekliptischer Konformation; experimenteller und theoretischer Nachweis von CH … O-Wasserstoffbrücken Angewandte Chemie. 99: 1216-1218. DOI: 10.1002/Ange.19870991136 |
0.583 |
|
| 1986 |
Weinhold FA, Reed AE. Some remars on the CH bond dipole moment J. Chem. Phys.. 84: 2428-2430. DOI: 10.1063/1.450359 |
0.662 |
|
| 1986 |
Weinhold FA, Reed AE, Curtiss LA, Pochatko DJ. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O,and NH3 J. Chem. Phys.. 83: 5687-5705. DOI: 10.1063/1.449928 |
0.68 |
|
| 1986 |
Reed AE, Weinhold F. On the role of d orbitals in sulfur hexafluoride Journal of the American Chemical Society. 108: 3586-3593. DOI: 10.1021/Ja00273A006 |
0.669 |
|
| 1986 |
Weinhold FA, Carpenter JE. Torsion-vibration interactions in overtone excited states of hydrogen peroxide J. Phys. Chem.. 90: 6405-6408. DOI: 10.1021/J100282A001 |
0.677 |
|
| 1986 |
Curtiss LA, Melendres CA, Reed AE, Weinhold F. Theoretical studies of O2?:(H2O)n clusters Journal of Computational Chemistry. 7: 294-305. DOI: 10.1002/Jcc.540070307 |
0.72 |
|
| 1986 |
Weinhold FA, Reed AE. On the role of d orbitals in SF6 J. Am. Chem. Soc.. 108: 3586-3593. DOI: 10.1002/Chin.198640001 |
0.621 |
|
| 1985 |
Weinstock RB, Reed AE, Weinhold F. Natural population analysis J. Chem. Phys.. 83: 735-746. DOI: 10.1063/1.449486 |
0.791 |
|
| 1985 |
Weinhold FA, Reed AE. Natural localized molecular orbitals J. Chem. Phys.. 83: 1736-1740. DOI: 10.1063/1.449360 |
0.693 |
|
| 1985 |
Curtiss LA, Pochatko DJ, Reed AE, Weinhold F. Investigation of the differences in stability of the OC⋅⋅⋅HF and CO⋅⋅⋅HF complexes The Journal of Chemical Physics. 82: 2679-2687. DOI: 10.1063/1.448265 |
0.694 |
|
| 1985 |
Reed AE, Weinhold F. A theoretical model of bonding in hyperlithiated carbon compounds J. Am. Chem. Soc.. 107: 1919-1921. DOI: 10.1021/Ja00293A020 |
0.661 |
|
| 1985 |
Nelsen SF, Blackstock SC, Yumibe NP, Frigo TB, Carpenter JE, Weinhold F. Syn and anti bent hydrazine radical cations. Effect of .sigma.,.pi. mixing on spectral properties Journal of the American Chemical Society. 107: 143-149. DOI: 10.1021/Ja00287A026 |
0.606 |
|
| 1985 |
Reed AE, Weinhold F, Weiss R, Macheleid J. Nature of the contact ion pair trichloromethyl-chloride (CCl3+Cl-). A theoretical study The Journal of Physical Chemistry. 89: 2688-2694. DOI: 10.1021/J100258A051 |
0.623 |
|
| 1985 |
Nelsen SF, Blackstock SC, Yumibe NP, Frigo TB, Carpenter JE, Weinhold F. Syn and anti bent hydrazine radical cations. Effect of σ,π mixing on spectral properties Journal of the American Chemical Society. 107: 143-149. DOI: 10.1002/Chin.198519054 |
0.607 |
|
| 1985 |
Nelsen SF, Blackstock SC, Yumibe NP, Frigo TB, Carpenter JE, Weinhold F. Syn and anti bent hydrozine radical cations. Effect of sigma, pi mixing on spectral properties J. Am. Chem. Soc.. 107: 143-149. |
0.554 |
|
| 1983 |
Reed AE, Weinhold F. Natural bond orbital analysis of near‐Hartree–Fock water dimer Journal of Chemical Physics. 78: 4066-4073. DOI: 10.1063/1.445134 |
0.714 |
|
| 1982 |
Wesenberg G, Weinhold F. Coupling of internal rotations in propane-like molecules Intern. J. Quantum Chem.. 21: 487-509. DOI: 10.1002/Qua.560210212 |
0.346 |
|
| 1981 |
Moiseyev N, Certain PR, Weinhold F. Complex-coordinate calculations with complex basis sets Phys. Rev. A. 24: 1254-1259. DOI: 10.1103/Physreva.24.1254 |
0.545 |
|
| 1981 |
Tyrrell J, Weinstock RB, Weinhold F. Bond-antibond analysis of internal rotation barriers in glyoxal and related molecules: Where INDO fails Intern. J. Quantum Chem.. 19: 781-791. DOI: 10.1002/Qua.560190509 |
0.377 |
|
| 1980 |
Corcoran CT, Weinhold F. antisymmetrization effects in bond-orbital models of internal rotation barriers J. Chem. Phys.. 72: 2866-2868. DOI: 10.1063/1.439385 |
0.352 |
|
| 1980 |
Foster JP, Weinhold F. Natural hybrid orbitals J. Am. Chem. Soc.. 102: 7211-7218. DOI: 10.1021/Ja00544A007 |
0.452 |
|
| 1980 |
Rives AB, Weinhold F. Natural hybrid orbitals: Ab initio SCF and CI results for CO and NiCO Intern. J. Quantum Chem. Symp.. 14: 201-209. DOI: 10.1002/Qua.560180824 |
0.439 |
|
| 1980 |
Moiseyev N, Weinhold F. Criteria of accuracy of resonance eigenvalues Intern. J. Quantum Chem.. 17: 1201-1211. DOI: 10.1002/Qua.560170614 |
0.482 |
|
| 1979 |
Brunck TK, Weinhold F. Qtuantum-mechanical studies on the origin of barriers to internal rotation about single bonds J. Am. Chem. Soc.. 101: 1700-1709. DOI: 10.1021/Ja00501A009 |
0.363 |
|
| 1979 |
Moiseyev N, Weinhold F. Electron-correlation effects in the positions and widths of two-electron autoionizing resonances Phys. Rev.. 20: 27-31. |
0.427 |
|
| 1978 |
Weinhold F. Resonance properties of complex-rotated Hamiltonians Molec. Phys.. 36: 1613-1630. DOI: 10.1080/00268977800102631 |
0.313 |
|
| 1978 |
Bruch LW, Corcoran CT, Weinhold F. On the dipole moment of three identical spherical atoms Molec. Phys.. 35: 1205-1210. DOI: 10.1080/00268977800100891 |
0.313 |
|
| 1978 |
Weinhold F, Robinson PD. Bivariational calculations of bounds on complex-frequency polarizabilities J. Chem. Phys.. 68: 2915-2921. DOI: 10.1063/1.436090 |
0.307 |
|
| 1978 |
Moiseyev N, Certain PR, Weinhold F. Complex-coordinate studies of helium autoionizing resonances Intern. J. Quantum Chem.. 14. DOI: 10.1002/Qua.560140604 |
0.525 |
|
| 1976 |
Langhoff PW, Corcoran CT, Sims JS, Weinhold F, Glover RM. Moment-theory investigation of photoabsorption and dispersion profiles in atoms and ions Phys. Rev. A. 14: 1042-1056. DOI: 10.1103/Physreva.14.1042 |
0.361 |
|
| 1976 |
Brunck TK, Weinhold F. Conceptual model of "through-bonds" interactions Journal of the American Chemical Society. 98: 4392-4393. DOI: 10.1021/Ja00431A008 |
0.367 |
|
| 1974 |
Weinhold F. Relative accuracy of length and velocity forms in oscillator-strength calculations Phys. Rev. A. 10: 1457-1463. DOI: 10.1103/Physreva.10.1457 |
0.306 |
|
| 1973 |
Weinhold F. Variational calculation of continuum corrections to overlap J. Chem. Phys.. 59: 355-362. DOI: 10.1063/1.1679812 |
0.342 |
|
| 1972 |
Weinhold F. Electric polarizabilities of two-electron atoms by a lower-bound procedure Proc. Roy. Soc. (London) A. 327: 209-227. DOI: 10.1098/Rspa.1972.0041 |
0.356 |
|
| 1972 |
Wang PSC, Weinhold F. Upper and lower bounds to excited states of two-electron atoms J. Chem. Phys.. 57: 1738-1745. DOI: 10.1063/1.1678463 |
0.313 |
|
| 1971 |
Weinhold F. Calculation of upper and lower bounds to oscillator strengths J. Chem. Phys.. 54: 1874-1881. DOI: 10.1063/1.1675110 |
0.353 |
|
| 1971 |
Weinhold F. Remarks on the calculation of upper and lower limits to quantum-mechanical properties Intern. J. Quantum Chem.. 5: 721-728. DOI: 10.1002/Qua.560050881 |
0.303 |
|
| 1970 |
Weinhold F. Variational upper and lower bounds to dipole transition moments Phys. Rev. Lett.. 14: 907-909. DOI: 10.1103/Physrevlett.25.907 |
0.317 |
|
| 1968 |
Weinhold F. Upper and lower bounds to quantum-mechanical sum rules J. Phys. A. 1: 655-660. DOI: 10.1088/0305-4470/1/6/304 |
0.338 |
|
| 1968 |
Weinhold F. Improved lower bounds to expectation values J. Phys. A. 1: 535-538. DOI: 10.1088/0305-4470/1/5/304 |
0.309 |
|
| 1968 |
Weinhold F. Lower bounds to expectation values J. Phys. A. 1: 305-313. DOI: 10.1088/0305-4470/1/3/301 |
0.304 |
|
| 1967 |
Weinhold F, Wilson EB. Reduced density matrices of atoms and molecules. I. The 2 Matrix of double-occupancy, configuration-interaction wavefunctions for singlet states J. Chem. Phys.. 46: 2752-2758. DOI: 10.1063/1.1841109 |
0.317 |
|
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