| Year |
Citation |
Score |
| 2025 |
Poddar A, Zhao D, Ayers PW, Liu S, Chattaraj PK. What Dictates the α-Effect in Gas-Phase S2 Reactions? A Density Functional Theory Study. The Journal of Physical Chemistry. A. PMID 39908015 DOI: 10.1021/acs.jpca.4c08694 |
0.481 |
|
| 2024 |
Zhao Y, Zhao D, Liu S, Rong C, Ayers PW. Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities. Journal of Molecular Modeling. 30: 361. PMID 39361186 DOI: 10.1007/s00894-024-06162-1 |
0.793 |
|
| 2024 |
Fu J, Li M, Rong C, Zhao D, Liu S. Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory. Journal of Molecular Modeling. 30: 341. PMID 39289254 DOI: 10.1007/s00894-024-06116-7 |
0.806 |
|
| 2024 |
Zhang J, He X, Wang B, Rong C, Zhao D, Liu S. Density-based quantification of steric effects: validation by Taft steric parameters from acid-catalyzed hydrolysis of esters. Physical Chemistry Chemical Physics : Pccp. PMID 39221570 DOI: 10.1039/d4cp02702g |
0.779 |
|
| 2024 |
He X, Lu T, Rong C, Liu W, Ayers PW, Liu S. Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of Chemical Theory and Computation. PMID 38995176 DOI: 10.1021/acs.jctc.4c00697 |
0.764 |
|
| 2024 |
Wang B, Liu S, Lei M, De Proft F. Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). e202401295. PMID 38959112 DOI: 10.1002/chem.202401295 |
0.335 |
|
| 2024 |
Zhao D, Zhao Y, Xu T, He X, Hu S, Ayers PW, Liu S. Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland). 29. PMID 38611903 DOI: 10.3390/molecules29071624 |
0.684 |
|
| 2024 |
Nochebuena J, Liu S, Cisneros GA. Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations. The Journal of Chemical Physics. 160. PMID 38557841 DOI: 10.1063/5.0203020 |
0.594 |
|
| 2024 |
Zhao D, Zhao Y, Xu E, Liu W, Ayers PW, Liu S, Chen D. Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of Chemical Theory and Computation. PMID 38441881 DOI: 10.1021/acs.jctc.3c01415 |
0.73 |
|
| 2024 |
He X, Li M, Rong C, Zhao D, Liu W, Ayers PW, Liu S. Some Recent Advances in Density-Based Reactivity Theory. The Journal of Physical Chemistry. A. 128: 1183-1196. PMID 38329898 DOI: 10.1021/acs.jpca.3c07997 |
0.831 |
|
| 2024 |
Wang B, Geerlings P, Liu S, De Proft F. Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies. Journal of Chemical Theory and Computation. PMID 38310523 DOI: 10.1021/acs.jctc.3c01184 |
0.372 |
|
| 2023 |
Zhang W, He X, Li M, Zhang J, Zhao D, Liu S, Rong C. Simultaneous identification of strong and weak interactions with Pauli energy, Pauli potential, Pauli force, and Pauli charge. The Journal of Chemical Physics. 159. PMID 37942871 DOI: 10.1063/5.0173666 |
0.786 |
|
| 2023 |
Nochebuena J, Piquemal JP, Liu S, Cisneros GA. Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields. Journal of Chemical Theory and Computation. 19: 7715-7730. PMID 37888874 DOI: 10.1021/acs.jctc.3c00762 |
0.576 |
|
| 2023 |
Li M, Wan X, Rong C, Zhao D, Liu S. Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields. Physical Chemistry Chemical Physics : Pccp. 25: 27805-27816. PMID 37814823 DOI: 10.1039/d3cp02982d |
0.74 |
|
| 2023 |
Zhao D, Zhao Y, He X, Li Y, Ayers PW, Liu S. Accurate and Efficient Prediction of Post-Hartree-Fock Polarizabilities of Condensed-Phase Systems. Journal of Chemical Theory and Computation. PMID 37676647 DOI: 10.1021/acs.jctc.3c00646 |
0.742 |
|
| 2023 |
He X, Lu T, Rong C, Liu S, Ayers PW, Liu W. Topological analysis of information-theoretic quantities in density functional theory. The Journal of Chemical Physics. 159. PMID 37548307 DOI: 10.1063/5.0159941 |
0.772 |
|
| 2023 |
Hu H, Yang W, Liu S. Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation. Journal of Chemical Theory and Computation. PMID 37438260 DOI: 10.1021/acs.jctc.3c00468 |
0.598 |
|
| 2023 |
Wang B, Rong C, Lei M, Liu S, De Proft F. Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. Inorganic Chemistry. 62: 7366-7375. PMID 37129648 DOI: 10.1021/acs.inorgchem.3c00553 |
0.623 |
|
| 2023 |
Zhao D, He X, Ayers PW, Liu S. Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland). 28. PMID 36985548 DOI: 10.3390/molecules28062576 |
0.731 |
|
| 2023 |
Li M, Wan X, He X, Rong C, Liu S. Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study. Physical Chemistry Chemical Physics : Pccp. PMID 36602177 DOI: 10.1039/d2cp04557e |
0.682 |
|
| 2023 |
Zhao D, Zhao Y, He X, Ayers PW, Liu S. Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical Chemistry Chemical Physics : Pccp. 25: 2131-2141. PMID 36562468 DOI: 10.1039/d2cp04690c |
0.718 |
|
| 2022 |
Rong C, Zhao D, He X, Liu S. Development and Applications of the Density-Based Theory of Chemical Reactivity. The Journal of Physical Chemistry Letters. 13: 11191-11200. PMID 36445239 DOI: 10.1021/acs.jpclett.2c03165 |
0.813 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Liu S, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.8 |
|
| 2022 |
Liu S. Quantifying energetic information in density functional theory. The Journal of Chemical Physics. 157: 101103. PMID 36109230 DOI: 10.1063/5.0104919 |
0.425 |
|
| 2022 |
Zhao D, Liu S, Chen D. A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides. Pharmaceuticals (Basel, Switzerland). 15. PMID 36015086 DOI: 10.3390/ph15080938 |
0.706 |
|
| 2022 |
Miranda-Quintana RA, Heidar-Zadeh F, Fias S, Chapman AEA, Liu S, Morell C, Gómez T, Cárdenas C, Ayers PW. Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles. Frontiers in Chemistry. 10: 929464. PMID 35936089 DOI: 10.3389/fchem.2022.929464 |
0.525 |
|
| 2022 |
Miranda-Quintana RA, Heidar-Zadeh F, Fias S, Chapman AEA, Liu S, Morell C, Gómez T, Cárdenas C, Ayers PW. Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents. Frontiers in Chemistry. 10: 906674. PMID 35769444 DOI: 10.3389/fchem.2022.906674 |
0.545 |
|
| 2022 |
Zhong S, He X, Liu S, Wang B, Lu T, Rong C, Liu S. Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy. The Journal of Physical Chemistry. A. PMID 35389639 DOI: 10.1021/acs.jpca.2c00224 |
0.641 |
|
| 2021 |
Zhao D, He X, Li M, Wang B, Guo C, Rong C, Chattaraj PK, Liu S. Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity. Physical Chemistry Chemical Physics : Pccp. 23: 24118-24124. PMID 34730137 DOI: 10.1039/d1cp02516c |
0.797 |
|
| 2021 |
Guo C, He X, Rong C, Lu T, Liu S, Chattaraj PK. Local Temperature as a Chemical Reactivity Descriptor. The Journal of Physical Chemistry Letters. 5623-5630. PMID 34110155 DOI: 10.1021/acs.jpclett.1c01207 |
0.73 |
|
| 2021 |
Liu S, Rong C. Quantifying Frustrations for Molecular Complexes with Noncovalent Interactions. The Journal of Physical Chemistry. A. 125: 4910-4917. PMID 34056899 DOI: 10.1021/acs.jpca.1c02690 |
0.625 |
|
| 2021 |
Wang B, Zhao D, Lu T, Liu S, Rong C. Quantifications and Applications of Relative Fisher Information in Density Functional Theory. The Journal of Physical Chemistry. A. PMID 33891419 DOI: 10.1021/acs.jpca.1c02099 |
0.803 |
|
| 2021 |
Li M, He X, Chen J, Wang B, Liu S, Rong C. Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures. The Journal of Physical Chemistry. A. PMID 33527833 DOI: 10.1021/acs.jpca.0c10310 |
0.703 |
|
| 2020 |
Li M, He X, Wang B, Zhao D, Rong C, Chattaraj PK, Liu S. Changes in Structure and Reactivity of Ng Encapsulated in Fullerenes: A Density Functional Theory Study. Frontiers in Chemistry. 8: 566. PMID 32719776 DOI: 10.3389/Fchem.2020.00566 |
0.811 |
|
| 2020 |
Yu D, Rong C, Lu T, Geerlings P, De Proft F, Alonso M, Liu S. Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study. Physical Chemistry Chemical Physics : Pccp. PMID 32057037 DOI: 10.1039/C9Cp06120G |
0.707 |
|
| 2020 |
Liu S. Expansions of the pair distribution function and the second-order density matrix in terms of homogeneous functionals. Physical Review. a, Atomic, Molecular, and Optical Physics. 54: 4863-4867. PMID 9914053 DOI: 10.1103/Physreva.54.4863 |
0.336 |
|
| 2020 |
Liu S. Local-density approximation, hierarchy of equations, functional expansion, and adiabatic connection in current-density-functional theory. Physical Review. a, Atomic, Molecular, and Optical Physics. 54: 1328-1336. PMID 9913597 DOI: 10.1103/Physreva.54.1328 |
0.448 |
|
| 2020 |
Chen J, Liu S, Li M, Rong C, Liu S. A density functional theory and information-theoretic approach study of chiral molecules in external electric fields Chemical Physics Letters. 757: 137858. DOI: 10.1016/J.Cplett.2020.137858 |
0.694 |
|
| 2020 |
Geerlings P, Chamorro E, Chattaraj PK, De Proft F, Gázquez JL, Liu S, Morell C, Toro-Labbé A, Vela A, Ayers P. Conceptual density functional theory: status, prospects, issues Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2546-7 |
0.785 |
|
| 2019 |
Ludeña EV, Torres FJ, Becerra M, Rincón L, Liu S. Shannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective. The Journal of Physical Chemistry. A. PMID 31846329 DOI: 10.1021/Acs.Jpca.9B10503 |
0.434 |
|
| 2019 |
Rincon L, Torres FJ, Zambrano CH, Becerra M, Burgos JL, Almeida R, Liu S. On the Stability of "No--Pair Ferromagnetic" Lithium Clusters. The Journal of Physical Chemistry. A. PMID 31638808 DOI: 10.1021/Acs.Jpca.9B06721 |
0.329 |
|
| 2019 |
Liu S. Identity for Kullback-Leibler divergence in density functional reactivity theory. The Journal of Chemical Physics. 151: 141103. PMID 31615242 DOI: 10.1063/1.5124244 |
0.5 |
|
| 2019 |
Yu D, Stuyver T, Rong C, Alonso M, Lu T, De Proft F, Geerlings P, Liu S. Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 31389933 DOI: 10.1039/C9Cp01623F |
0.733 |
|
| 2019 |
Wu J, Yu D, Liu S, Rong C, Zhong AG, Chattaraj PK, Liu S. Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study. The Journal of Physical Chemistry. A. PMID 31305075 DOI: 10.1021/Acs.Jpca.9B05054 |
0.743 |
|
| 2019 |
Liu S, Zhao D, Rong C, Lu T, Liu S. Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals. The Journal of Chemical Physics. 150: 204106. PMID 31153167 DOI: 10.1063/1.5095072 |
0.808 |
|
| 2019 |
Rong C, Zhao D, Zhou T, Liu S, Yu D, Liu S. Homogeneous Molecular Systems are Positively Cooperative but Charged Molecular Systems are Negatively Cooperative. The Journal of Physical Chemistry Letters. PMID 30916572 DOI: 10.1021/Acs.Jpclett.9B00639 |
0.768 |
|
| 2019 |
Wang B, Yu D, Zhao D, Rong C, Liu S. Nature and origin of γ-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study Chemical Physics Letters. 730: 451-459. DOI: 10.1016/J.Cplett.2019.06.039 |
0.709 |
|
| 2019 |
Zhou T, Liu S, Yu D, Zhao D, Rong C, Liu S. On the negative cooperativity of argon clusters containing one lithium cation or fluorine anion Chemical Physics Letters. 716: 192-198. DOI: 10.1016/J.Cplett.2018.12.019 |
0.693 |
|
| 2019 |
Wang B, Rong C, Chattaraj PK, Liu S. A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2515-1 |
0.749 |
|
| 2019 |
Rong C, Wang B, Zhao D, Liu S. Information‐theoretic approach in density functional theory and its recent applications to chemical problems Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1461 |
0.689 |
|
| 2018 |
Yu D, Rong C, Lu T, De Proft F, Liu S. Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity. Acs Omega. 3: 18370-18379. PMID 31458411 DOI: 10.1021/acsomega.8b02881 |
0.633 |
|
| 2018 |
Zhao D, Liu S, Rong C, Zhong A, Liu S. Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach. Acs Omega. 3: 17986-17990. PMID 31458389 DOI: 10.1021/acsomega.8b02702 |
0.793 |
|
| 2018 |
Huang Y, Liu L, Rong C, Lu T, Ayers PW, Liu S. SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders. Journal of Molecular Modeling. 24: 213. PMID 30032451 DOI: 10.1007/S00894-018-3721-9 |
0.72 |
|
| 2018 |
Rong C, Zhao D, Yu D, Liu S. Quantification and origin of cooperativity: insights from density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 29927447 DOI: 10.1039/C8Cp03092H |
0.794 |
|
| 2018 |
Liu S, Rong C, Lu T, Hu H. Identifying Strong Covalent Interactions with Pauli Energy. The Journal of Physical Chemistry. A. PMID 29489374 DOI: 10.1021/Acs.Jpca.8B00521 |
0.698 |
|
| 2018 |
Liu S, Liu L, Yu D, Rong C, Lu T. Steric charge. Physical Chemistry Chemical Physics : Pccp. PMID 29299564 DOI: 10.1039/c7cp07678a |
0.656 |
|
| 2018 |
Rincon L, Javier Torres F, Becerra M, Liu S, Fritsch A, Almeida R. On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems Molecular Physics. 117: 610-625. DOI: 10.1080/00268976.2018.1530462 |
0.377 |
|
| 2017 |
Yu D, Du R, Xiao JC, Xu S, Rong C, Liu S. Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 29260874 DOI: 10.1021/Acs.Jpca.7B12074 |
0.639 |
|
| 2017 |
Cao X, Rong C, Zhong A, Lu T, Liu S. Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Journal of Computational Chemistry. PMID 29076175 DOI: 10.1002/Jcc.25090 |
0.703 |
|
| 2017 |
Zhou PP, Liu S, Ayers PW, Zhang RQ. Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. The Journal of Chemical Physics. 147: 134303. PMID 28987121 DOI: 10.1063/1.5004406 |
0.553 |
|
| 2017 |
Yu D, Rong C, Lu T, Chattaraj PK, De Proft F, Liu S. Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 28692080 DOI: 10.1039/C7Cp03544F |
0.759 |
|
| 2017 |
Huang Y, Rong C, Zhang R, Liu S. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory. Journal of Molecular Modeling. 23: 3. PMID 27933419 DOI: 10.1007/S00894-016-3175-X |
0.747 |
|
| 2017 |
Deng Y, Yu D, Cao X, Liu L, Rong C, Lu T, Liu S. Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study Molecular Physics. 116: 956-968. DOI: 10.1080/00268976.2017.1403657 |
0.727 |
|
| 2017 |
Cao X, Liu S, Rong C, Lu T, Liu S. Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theory Chemical Physics Letters. 687: 131-137. DOI: 10.1016/J.Cplett.2017.09.017 |
0.693 |
|
| 2017 |
Zhou X, Yu D, Rong C, Lu T, Liu S. Anomeric effect revisited: Perspective from information-theoretic approach in density functional reactivity theory Chemical Physics Letters. 684: 97-102. DOI: 10.1016/J.Cplett.2017.06.048 |
0.716 |
|
| 2016 |
Liu S, Rong C, Lu T. Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity. Physical Chemistry Chemical Physics : Pccp. PMID 27982154 DOI: 10.1039/C6Cp06376D |
0.66 |
|
| 2016 |
Zhou XY, Rong C, Lu T, Zhou PP, Liu S. Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules. The Journal of Physical Chemistry. A. PMID 27115776 DOI: 10.1021/Acs.Jpca.6B01197 |
0.732 |
|
| 2016 |
Liu S. Information-Theoretic Approach in Density Functional Reactivity Theory Acta Physico-Chimica Sinica. 32: 98-118. DOI: 10.3866/Pku.Whxb201510302 |
0.454 |
|
| 2016 |
Zhou PP, Yang X, Zhou DG, Liu S. T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1863-3 |
0.354 |
|
| 2015 |
Wu Z, Rong C, Lu T, Ayers PW, Liu S. Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective. Physical Chemistry Chemical Physics : Pccp. PMID 26412416 DOI: 10.1039/C5Cp04442A |
0.746 |
|
| 2015 |
Wu W, Wu Z, Rong C, Lu T, Huang Y, Liu S. Computational Study of Chemical Reactivity using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions. The Journal of Physical Chemistry. A. PMID 26125512 DOI: 10.1021/Acs.Jpca.5B04309 |
0.706 |
|
| 2015 |
Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 11110-1. PMID 25826700 DOI: 10.1039/C5Cp90049B |
0.782 |
|
| 2015 |
Liu S. Quantifying reactivity for electrophilic aromatic substitution reactions with Hirshfeld charge. The Journal of Physical Chemistry. A. 119: 3107-11. PMID 25723372 DOI: 10.1021/Acs.Jpca.5B00443 |
0.333 |
|
| 2015 |
Liu S, Schauer CK. Origin of molecular conformational stability: perspectives from molecular orbital interactions and density functional reactivity theory. The Journal of Chemical Physics. 142: 054107. PMID 25662636 DOI: 10.1063/1.4907365 |
0.473 |
|
| 2015 |
Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 4977-88. PMID 25592375 DOI: 10.1039/C4Cp05609D |
0.81 |
|
| 2015 |
Liu S, < s湖,, Rong C, Wu Z, Lu T, < s北,. Rényi Entropy, Tsallis Entropy and Onicescu Information Energy in Density Functional Reactivity Theory Acta Physico-Chimica Sinica. 31: 2057-2063. DOI: 10.3866/Pku.Whxb201509183 |
0.757 |
|
| 2015 |
Ma X, Lei M, Liu S. Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study Organometallics. 34: 1255-1263. DOI: 10.1021/Om501316T |
0.304 |
|
| 2014 |
Liu S. Where does the electron go? The nature of ortho/para and meta group directing in electrophilic aromatic substitution. The Journal of Chemical Physics. 141: 194109. PMID 25416876 DOI: 10.1063/1.4901898 |
0.365 |
|
| 2014 |
Liu S, Rong C, Lu T. Information conservation principle determines electrophilicity, nucleophilicity, and regioselectivity. The Journal of Physical Chemistry. A. 118: 3698-704. PMID 24784465 DOI: 10.1021/Jp5032702 |
0.353 |
|
| 2014 |
Rong C, Lu T, Liu S. Dissecting molecular descriptors into atomic contributions in density functional reactivity theory Journal of Chemical Physics. 140. PMID 24437867 DOI: 10.1063/1.4860969 |
0.727 |
|
| 2014 |
Qiu Z, Rong C, Zhou W, Zhang J, Li C, Yu L, Liu S, Lian S. A Strategy for Synthesizing CaZnOS:Eu2+ Phosphor and Comparison of Optical Properties with CaS:Eu2+ Journal of Alloys and Compounds. 583: 335-339. DOI: 10.1016/J.Jallcom.2013.08.162 |
0.595 |
|
| 2014 |
Fang D, Piquemal JP, Liu S, Cisneros GA. DFT-steric-based energy decomposition analysis of intermolecular interactions Theoretical Chemistry Accounts. 133: 1-14. DOI: 10.1007/S00214-014-1484-7 |
0.685 |
|
| 2013 |
Abney CW, Liu S, Lin W. Tuning amidoximate to enhance uranyl binding: a density functional theory study. The Journal of Physical Chemistry. A. 117: 11558-65. PMID 24138101 DOI: 10.1021/Jp408460X |
0.418 |
|
| 2013 |
Liu S. Origin and nature of bond rotation barriers: a unified view. The Journal of Physical Chemistry. A. 117: 962-5. PMID 23327680 DOI: 10.1021/Jp312521Z |
0.375 |
|
| 2013 |
ZHAO D, RONG C, YIN D, LIU S. MOLECULAR ACIDITY OF BUILDING BLOCKS OF BIOLOGICAL SYSTEMS: A DENSITY FUNCTIONAL REACTIVITY THEORY STUDY Journal of Theoretical and Computational Chemistry. 12: 1350034. DOI: 10.1142/S021963361350034X |
0.715 |
|
| 2013 |
Black HT, Dadvand A, Liu S, Ashby VS, Perepichka DF. Perfluoroalkyl-substitution versus electron-deficient building blocks in design of oligothiophene semiconductors Journal of Materials Chemistry C. 1: 260-267. DOI: 10.1039/C2Tc00032F |
0.345 |
|
| 2013 |
Tsirelson VG, Stash AI, Karasiev VV, Liu S. Pauli potential and Pauli charge from experimental electron density Computational and Theoretical Chemistry. 1006: 92-99. DOI: 10.1016/J.Comptc.2012.11.015 |
0.445 |
|
| 2012 |
Kumar N, Liu S, Kozlowski PM. Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme. The Journal of Physical Chemistry Letters. 3: 1035-8. PMID 26286568 DOI: 10.1021/Jz300102S |
0.35 |
|
| 2012 |
Wu S, Liu S, Sim S, Pedersen LG. Weakly Antiferromagentic Coupling Via Superexchange Interaction Between Mn(II)-Mn(II) Atoms: A QM/MM Study of the Active Site of Human Cytosolic X-Propyl Aminopeptidase P. The Journal of Physical Chemistry Letters. 3: 2293-2297. PMID 23145216 DOI: 10.1021/Jz300768G |
0.492 |
|
| 2012 |
Zhou P, Ayers PW, Liu S, Li T. Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms. Physical Chemistry Chemical Physics : Pccp. 14: 9890-6. PMID 22711288 DOI: 10.1039/C2Cp40488E |
0.584 |
|
| 2012 |
Lin X, Hu X, Concepcion JJ, Chen Z, Liu S, Meyer TJ, Yang W. Theoretical study of catalytic mechanism for single-site water oxidation process. Proceedings of the National Academy of Sciences of the United States of America. 109: 15669-72. PMID 22615356 DOI: 10.1073/Pnas.1118344109 |
0.59 |
|
| 2012 |
Hsieh JH, Yin S, Wang XS, Liu S, Dokholyan NV, Tropsha A. Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening. Journal of Chemical Information and Modeling. 52: 16-28. PMID 22017385 DOI: 10.1021/Ci2002507 |
0.307 |
|
| 2012 |
Huang Y, Liu L, Liu S. Towards understanding proton affinity and gas-phase basicity with density functional reactivity theory Chemical Physics Letters. 527: 73-78. DOI: 10.1016/J.Cplett.2012.01.014 |
0.475 |
|
| 2011 |
Huang Y, Liu L, Liu W, Liu S, Liu S. Modeling molecular acidity with electronic properties and Hammett constants for substituted benzoic acids. The Journal of Physical Chemistry. A. 115: 14697-707. PMID 22082252 DOI: 10.1021/Jp209540P |
0.379 |
|
| 2011 |
Jenkins S, Rong C, Kirk SR, Yin D, Liu S. Spanning set of silica cluster isomer topologies from QTAIM Journal of Physical Chemistry A. 115: 12503-12511. PMID 21557588 DOI: 10.1021/Jp202294N |
0.67 |
|
| 2011 |
Liu S, Ess DH, Schauer CK. Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions. The Journal of Physical Chemistry. A. 115: 4738-42. PMID 21506583 DOI: 10.1021/Jp112319D |
0.372 |
|
| 2011 |
Esquivel RO, Liu S, Angulo JC, Dehesa JS, Antolín J, Molina-Espíritu M. Fisher information and steric effect: study of the internal rotation barrier of ethane. The Journal of Physical Chemistry. A. 115: 4406-15. PMID 21473613 DOI: 10.1021/Jp1095272 |
0.403 |
|
| 2011 |
Wu S, Liu S, Davis CH, Stafford DW, Kulman JD, Pedersen LG. A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle. Journal of Theoretical Biology. 279: 143-9. PMID 21453708 DOI: 10.1016/J.Jtbi.2011.03.030 |
0.452 |
|
| 2011 |
Zhou PP, Qiu WY, Liu S, Jin NZ. Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes. Physical Chemistry Chemical Physics : Pccp. 13: 7408-18. PMID 21423995 DOI: 10.1039/C1Cp00025J |
0.339 |
|
| 2011 |
Huang Y, Zhong AG, Yang Q, Liu S. Origin of anomeric effect: a density functional steric analysis. The Journal of Chemical Physics. 134: 084103. PMID 21361523 DOI: 10.1063/1.3555760 |
0.424 |
|
| 2011 |
Burger SK, Liu S, Ayers PW. Practical calculation of molecular acidity with the aid of a reference molecule. The Journal of Physical Chemistry. A. 115: 1293-304. PMID 21291187 DOI: 10.1021/Jp111148Q |
0.755 |
|
| 2011 |
Ayers PW, Liu S, Li T. Stability conditions for density functional reactivity theory: an interpretation of the total local hardness. Physical Chemistry Chemical Physics : Pccp. 13: 4427-33. PMID 21253639 DOI: 10.1039/C0Cp01675F |
0.605 |
|
| 2010 |
Zhao DX, Liu C, Wang FF, Yu CY, Gong LD, Liu SB, Yang ZZ. Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom. Journal of Chemical Theory and Computation. 6: 795-804. PMID 26613307 DOI: 10.1021/Ct9006647 |
0.396 |
|
| 2010 |
Wu S, Liu S, Davis CH, Stafford DW, Pedersen LG. Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent. International Journal of Quantum Chemistry. 110: 2744-2751. PMID 21892230 DOI: 10.1002/Qua.22740 |
0.495 |
|
| 2010 |
Ess DH, Liu S, De Proft F. Density functional steric analysis of linear and branched alkanes. The Journal of Physical Chemistry. A. 114: 12952-7. PMID 21086970 DOI: 10.1021/Jp108577G |
0.366 |
|
| 2010 |
Tsirelson VG, Stash AI, Liu S. Quantifying steric effect with experimental electron density. The Journal of Chemical Physics. 133: 114110. PMID 20866129 DOI: 10.1063/1.3492377 |
0.47 |
|
| 2010 |
Feng XT, Yu JG, Liu RZ, Lei M, Fang WH, De Proft F, Liu S. Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin. The Journal of Physical Chemistry. A. 114: 6342-9. PMID 20450212 DOI: 10.1021/Jp102607D |
0.307 |
|
| 2010 |
Liu S, Hu H, Pedersen LG. Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase. The Journal of Physical Chemistry. A. 114: 5913-8. PMID 20377265 DOI: 10.1021/Jp101329F |
0.587 |
|
| 2010 |
Tsirelson VG, Stash AI, Liu S. Quantifying steric effect with experimental electron density Journal of Chemical Physics. 133. DOI: 10.1063/1.3492377 |
0.366 |
|
| 2010 |
Lian S, Qi Y, Rong C, Yu L, Zhu A, Yin D, Liu S. Effectively Leveraging Solar Energy through Persistent Dual Red Phosphorescence: Preparation, Characterization, and Density Functional Theory Study of Ca2Zn4Ti16O38:Pr3+ The Journal of Physical Chemistry C. 114: 7196-7204. DOI: 10.1021/Jp911885C |
0.637 |
|
| 2009 |
Liu S, Schauer CK, Pedersen LG. Molecular acidity: A quantitative conceptual density functional theory description. The Journal of Chemical Physics. 131: 164107. PMID 19894927 DOI: 10.1063/1.3251124 |
0.65 |
|
| 2009 |
Liu S, Li T, Ayers PW. Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory. The Journal of Chemical Physics. 131: 114106. PMID 19778099 DOI: 10.1063/1.3231687 |
0.602 |
|
| 2009 |
Feng XT, Yu JG, Lei M, Fang WH, Liu S. Toward understanding metal-binding specificity of porphyrin: a conceptual density functional theory study. The Journal of Physical Chemistry. B. 113: 13381-9. PMID 19751061 DOI: 10.1021/Jp905885Y |
0.367 |
|
| 2009 |
Uğur I, De Vleeschouwer F, Tüzün N, Aviyente V, Geerlings P, Liu S, Ayers PW, De Proft F. Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. The Journal of Physical Chemistry. A. 113: 8704-11. PMID 19719316 DOI: 10.1021/Jp903371B |
0.551 |
|
| 2009 |
Torrent-Sucarrat M, Liu S, De Proft F. Steric effect: partitioning in atomic and functional group contributions. The Journal of Physical Chemistry. A. 113: 3698-702. PMID 19354315 DOI: 10.1021/Jp8096583 |
0.443 |
|
| 2009 |
Liu S, Pedersen LG. Estimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals. The Journal of Physical Chemistry. A. 113: 3648-55. PMID 19317439 DOI: 10.1021/Jp811250R |
0.565 |
|
| 2009 |
Li T, Ayers PW, Liu S, Swadley MJ, Aubrey-Medendorp C. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 361-71. PMID 19034948 DOI: 10.1002/Chem.200801056 |
0.528 |
|
| 2009 |
Chen Y, Tang Y, Liu S, Lei M, Fang W. Mechanism and Influence of Acid in Hydrogenation of Ketones by η6-Arene/N-Tosylethylenediamine Ruthenium(II) Organometallics. 28: 2078-2084. DOI: 10.1021/Om8012212 |
0.332 |
|
| 2009 |
Lian S, Rong C, Yin D, Liu S. Enhancing Solar Energy Conversion Efficiency: A Tunable Dual-Excitation Dual-Emission Phosphors and Time-Dependent Density Functional Theory Study The Journal of Physical Chemistry C. 113: 6298-6302. DOI: 10.1021/Jp810877N |
0.662 |
|
| 2009 |
Ayers PW, Liu S, Li T. Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory Chemical Physics Letters. 480: 318-321. DOI: 10.1016/J.Cplett.2009.08.067 |
0.559 |
|
| 2008 |
Liu S, Govind N, Pedersen LG. Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle. The Journal of Chemical Physics. 129: 094104. PMID 19044862 DOI: 10.1063/1.2976767 |
0.562 |
|
| 2008 |
Xia Y, Yin D, Rong C, Xu Q, Yin D, Liu S. Impact of Lewis acids on Diels-Alder reaction reactivity: a conceptual density functional theory study. The Journal of Physical Chemistry. A. 112: 9970-7. PMID 18785697 DOI: 10.1021/Jp805410C |
0.712 |
|
| 2008 |
Liu S, Govind N. Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane. The Journal of Physical Chemistry. A. 112: 6690-9. PMID 18563887 DOI: 10.1021/Jp800376A |
0.429 |
|
| 2008 |
Huang Y, Zhong A, Rong C, Xiao X, Liu S. Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study. The Journal of Physical Chemistry. A. 112: 305-11. PMID 18092767 DOI: 10.1021/Jp077178T |
0.724 |
|
| 2008 |
ZHONG A, CHEN D, LEI M, LIU S. UNDERSTANDING THE ROLE OF WATER IN PROMOTING E-ISOMER PRODUCTION AND PHOTOCHROMISM OF SOLID SCHIFF BASE: A DFT AND TD-DFT STUDY Journal of Theoretical and Computational Chemistry. 7: 1071-1084. DOI: 10.1142/S0219633608004404 |
0.361 |
|
| 2008 |
Chen Q, Jia Y, Liu S, Mogilevsky G, Kleinhammes A, Wu Y. Molecules immobilization in titania nanotubes: A solid-state NMR and computational chemistry study Journal of Physical Chemistry C. 112: 17331-17335. DOI: 10.1021/Jp8050593 |
0.366 |
|
| 2008 |
Liu S, Govind N. Toward understanding the nature of internal rotation barriers with a new energy partition scheme: Ethane and n-butane Journal of Physical Chemistry A. 112: 6690-6699. DOI: 10.1021/jp800376a |
0.316 |
|
| 2007 |
Liu S, Parr RG. Atomic correlation energy from the electron density at the nucleus. The Journal of Physical Chemistry. A. 111: 10422-5. PMID 17696327 DOI: 10.1021/Jp073322Z |
0.692 |
|
| 2007 |
Liu S. Steric effect: a quantitative description from density functional theory. The Journal of Chemical Physics. 126: 244103. PMID 17614533 DOI: 10.1063/1.2747247 |
0.518 |
|
| 2007 |
Liu S. On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules. The Journal of Chemical Physics. 126: 191107. PMID 17523787 DOI: 10.1063/1.2741244 |
0.455 |
|
| 2007 |
Zhong A, Rong C, Liu S. Structural and dynamic properties of (SiO2)6 silica nanostructures: A quantum molecular dynamics study Journal of Physical Chemistry A. 111: 3132-3136. PMID 17391013 DOI: 10.1021/Jp0702200 |
0.653 |
|
| 2007 |
Fan WJ, Zhang RQ, Liu S. Computation of large systems with an economic basis set: structures and reactivity indices of nucleic acid base pairs from density functional theory. Journal of Computational Chemistry. 28: 967-74. PMID 17269120 DOI: 10.1002/Jcc.20670 |
0.424 |
|
| 2007 |
Ayers PW, Liu S. Necessary and sufficient conditions for theN-representability of density functionals Physical Review A. 75. DOI: 10.1103/Physreva.75.022514 |
0.613 |
|
| 2007 |
Liu SB, Perera L, Pedersen LG. Binuclear manganese(II) complexes in biological systems Molecular Physics. 105: 2893-2898. DOI: 10.1080/00268970701747199 |
0.493 |
|
| 2007 |
Rong C, Lian S, Yin D, Zhong A, Zhang R, Liu S. Effective simulation of biological systems: Choice of density functional and basis set for heme-containing complexes Chemical Physics Letters. 434: 149-154. DOI: 10.1016/J.Cplett.2006.11.092 |
0.695 |
|
| 2006 |
Liu S, Morrison RC, Parr RG. Approximate scaling properties of the density functional theory Tc for atoms. The Journal of Chemical Physics. 125: 174109. PMID 17100431 DOI: 10.1063/1.2378769 |
0.723 |
|
| 2006 |
Rong C, Lian S, Yin D, Shen B, Zhong A, Bartolotti L, Liu S. Towards understanding performance differences between approximate density functionals for spin states of iron complexes. The Journal of Chemical Physics. 125: 174102. PMID 17100424 DOI: 10.1063/1.2378830 |
0.693 |
|
| 2006 |
Rong C, Lian S, Yin D, Shen B, Zhong A, Bartolotti L, Liu S. Towards understanding performance differences between approximate density functionals for spin states of iron complexes Journal of Chemical Physics. 125. DOI: 10.1063/1.2378830 |
0.665 |
|
| 2006 |
Zeng Y, Liu S, Ou L, Yi J, Yu S, Wang H, Xiao X. Density functional study of hypophosphite adsorption on Ni (111) and Cu (111) surfaces Applied Surface Science. 252: 2692-2701. DOI: 10.1016/J.Apsusc.2005.03.211 |
0.308 |
|
| 2006 |
Liu S. Conditions for accurate description of the electron density of atoms and molecules International Journal of Quantum Chemistry. 106: 1762-1768. DOI: 10.1002/Qua.20963 |
0.414 |
|
| 2005 |
Nagy Á, Liu S, Bartolloti L. Generalized density functional theory for degenerate states. Journal of Chemical Physics. 122: 134107-134107. PMID 15847455 DOI: 10.1063/1.1871933 |
0.399 |
|
| 2005 |
Li T, Liu S, Feng S, Aubrey CE. Face-integrated Fukui function: understanding wettability anisotropy of molecular crystals from density functional theory. Journal of the American Chemical Society. 127: 1364-5. PMID 15686355 DOI: 10.1021/Ja0476009 |
0.377 |
|
| 2005 |
ZHONG A, LIU S. VALIDITY AND INTERPRETATION OF HUND'S MULTIPLICITY RULE FOR MOLECULES: A DENSITY FUNCTIONAL STUDY Journal of Theoretical and Computational Chemistry. 4: 833-847. DOI: 10.1142/S0219633605001878 |
0.447 |
|
| 2005 |
Hongxin H, Liu S. An improved algorithm of fixed-node quantum Monte Carlo method with self-optimization process Journal of Molecular Structure: Theochem. 726: 93-97. DOI: 10.1016/J.Theochem.2005.02.077 |
0.316 |
|
| 2005 |
Liu S. Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study Journal of Chemical Sciences. 117: 477-483. DOI: 10.1007/Bf02708352 |
0.385 |
|
| 2004 |
Liu S, Ayers PW. Functional derivative of noninteracting kinetic energy density functional Physical Review A. 70. DOI: 10.1103/Physreva.70.022501 |
0.614 |
|
| 2003 |
Hongxin H, Liu S. Accurate fixed-node quantum Monte Carlo method Journal of Molecular Structure: Theochem. 636: 125-132. DOI: 10.1016/S0166-1280(03)00469-X |
0.364 |
|
| 2003 |
Liu S, Langenaeker W. Hund?s multiplicity rule: a unified interpretation Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110: 338-344. DOI: 10.1007/S00214-003-0487-6 |
0.43 |
|
| 2002 |
Liu S. Recurrent generation of approximate functionals in density functional theory International Journal of Quantum Chemistry. 90: 282-290. DOI: 10.1002/Qua.939 |
0.416 |
|
| 2001 |
Langenaeker W, Liu S. The response of atomic electron densities to point perturbations in the external potential Journal of Molecular Structure: Theochem. 535: 279-286. DOI: 10.1016/S0166-1280(00)00579-0 |
0.406 |
|
| 2000 |
Liu S, Pérez-Jordá JM, Yang W. Nonorthogonal localized molecular orbitals in electronic structure theory The Journal of Chemical Physics. 112: 1634-1644. DOI: 10.1063/1.480730 |
0.675 |
|
| 2000 |
Menconi G, Tozer DJ, Liu S. Atomic and molecular exchange-correlation charges in Kohn-Sham theory Physical Chemistry Chemical Physics. 2: 3739-3742. DOI: 10.1039/B003049J |
0.373 |
|
| 2000 |
Liu S, Parr RG. Homogeneities in density of various LDA energy functionals Journal of Molecular Structure: Theochem. 501: 29-34. DOI: 10.1016/S0166-1280(99)00410-8 |
0.706 |
|
| 1999 |
Nagy Á, Liu S, Parr RG. Density-functional formulas for atomic electronic energy components in terms of moments of the electron density Physical Review A. 59: 3349-3354. DOI: 10.1103/PHYSREVA.59.3349 |
0.319 |
|
| 1999 |
Nagy A, Liu S, Parr RG. Density-functional formulas for atomic electronic energy components in terms of moments of the electron density Physical Review a - Atomic, Molecular, and Optical Physics. 59: 3349-3354. DOI: 10.1103/Physreva.59.3349 |
0.66 |
|
| 1999 |
Liu S, Nagy Á, Parr RG. Expansion of the density-functional energy componentsEcandTcin terms of moments of the electron density Physical Review A. 59: 1131-1134. DOI: 10.1103/PHYSREVA.59.1131 |
0.313 |
|
| 1999 |
Liu S, Nagy A, Parr RG. Expansion of the density-functional energy components Ec and Tc in terms of moments of the electron density Physical Review a - Atomic, Molecular, and Optical Physics. 59: 1131-1134. DOI: 10.1103/Physreva.59.1131 |
0.702 |
|
| 1999 |
Liu S, Ayers PW, Parr RG. Alternative definition of exchange-correlation charge in density functional theory The Journal of Chemical Physics. 111: 6197-6203. DOI: 10.1063/1.479924 |
0.547 |
|
| 1999 |
Liu S, Ayers PW, Parr RG. Alternative definition of exchange-correlation charge in density functional theory Journal of Chemical Physics. 111: 6197-6203. DOI: 10.1063/1.479924 |
0.754 |
|
| 1999 |
Liu S, Proft FD, Nagy A, Parr RG. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density Advances in Quantum Chemistry. 36: 77-91. DOI: 10.1016/S0065-3276(08)60479-7 |
0.72 |
|
| 1999 |
Lewis JP, Liu S, Lee T, Yang W. A Linear-Scaling Quantum Mechanical Investigation of Cytidine Deaminase Journal of Computational Physics. 151: 242-263. DOI: 10.1006/Jcph.1999.6219 |
0.605 |
|
| 1999 |
Liu S, Parr RG. Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities Journal of Computational Chemistry. 20: 2-11. DOI: 10.1002/(SICI)1096-987X(19990115)20:1<2::AID-JCC3>3.0.CO;2-2 |
0.351 |
|
| 1999 |
Liu S, Parr RG. Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities Journal of Computational Chemistry. 20: 2-11. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<2::Aid-Jcc3>3.0.Co;2-2 |
0.72 |
|
| 1998 |
De Proft F, Liu S, Geerlings P. Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels The Journal of Chemical Physics. 108: 7549-7554. DOI: 10.1063/1.476188 |
0.394 |
|
| 1998 |
Yang Z, Wang AY, Liu S. On the single-electron local kinetic energy Science in China Series B: Chemistry. 41: 174-181. DOI: 10.1007/Bf02877804 |
0.41 |
|
| 1998 |
Liu S, Karasiev V, L�pez-Boada R, De Proft F. Polynomial and Pad� Representations for the Kinetic ComponentTc[?] of the Correlation Energy Density Functional International Journal of Quantum Chemistry. 69: 513-522. DOI: 10.1002/(Sici)1097-461X(1998)69:4<513::Aid-Qua8>3.0.Co;2-Y |
0.439 |
|
| 1997 |
Liu S, Parr RG. Expansions of density functionals in terms of homogeneous functionals: Justification and nonlocal representation of the kinetic energy, exchange energy, and classical Coulomb repulsion energy for atoms Physical Review a - Atomic, Molecular, and Optical Physics. 55: 1792-1798. DOI: 10.1103/Physreva.55.1792 |
0.694 |
|
| 1997 |
De Proft F, Liu S, Parr RG. Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory The Journal of Chemical Physics. 107: 3000-3006. DOI: 10.1063/1.474657 |
0.314 |
|
| 1997 |
De Proft F, Liu S, Parr RG. Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory Journal of Chemical Physics. 107: 3000-3006. DOI: 10.1063/1.474657 |
0.678 |
|
| 1997 |
Liu S, Parr RG. Second-order density-functional description of molecules and chemical changes Journal of Chemical Physics. 106: 5578-5586. DOI: 10.1063/1.473580 |
0.735 |
|
| 1997 |
Liu S, De Proft F, Parr RG. Simplified models for hardness kernel and calculations of global hardness Journal of Physical Chemistry A. 101: 6991-6997. DOI: 10.1021/Jp971263R |
0.646 |
|
| 1997 |
Heelis PF, Liu S. Photoenzymic Repair Of The Dna 6-4 Photoproduct : A Density Functional Theory And Semiempirical Study Journal of the American Chemical Society. 119: 2936-2937. DOI: 10.1021/Ja9639877 |
0.363 |
|
| 1997 |
Parr RG, Liu S. Some functional relations in the density functional theory of finite interacting electronic systems Chemical Physics Letters. 276: 164-166. DOI: 10.1016/S0009-2614(97)88051-7 |
0.322 |
|
| 1997 |
Parr RG, Liu S. Consequences for finite electronic systems of homogeneity properties of density-functional energy components Chemical Physics Letters. 280: 159-166. DOI: 10.1016/S0009-2614(97)01115-9 |
0.685 |
|
| 1997 |
Parr RG, Liu S. Some functional relations in the density functional theory of finite interacting electronic systems Chemical Physics Letters. 276: 164-166. DOI: 10.1016/S0009-2614(97)01092-0 |
0.673 |
|
| 1997 |
López-Boada R, Karasiev V, Liu S. Padé approximation for the polynomial representation of the correlation energy density functional Chemical Physics Letters. 270: 443-452. DOI: 10.1016/S0009-2614(97)00384-9 |
0.45 |
|
| 1997 |
Wang YA, Liu S, Parr RG. Laurent series expansions in density functional theory Chemical Physics Letters. 267: 14-22. DOI: 10.1016/S0009-2614(97)00074-2 |
0.721 |
|
| 1996 |
Nagy Á, Parr RG, Liu S. Local temperature in an electronic system. Physical Review. A. 53: 3117-3121. PMID 9913251 DOI: 10.1103/Physreva.53.3117 |
0.637 |
|
| 1996 |
Liu S, Parr RG. Expansions of the correlation-energy density functional Ec Physical Review. A. 53: 2211-2219. PMID 9913129 DOI: 10.1103/Physreva.53.2211 |
0.696 |
|
| 1996 |
Yang Z, Liu S, Wang YA. Uniqueness and asymptotic behavior of the local kinetic energy Chemical Physics Letters. 258: 30-36. DOI: 10.1016/0009-2614(96)00624-0 |
0.302 |
|
| 1996 |
Liu S, Süle P, López-Boada R, Nagy Á. Applications to atoms, ions, and molecules of a novel form of the correlation energy density functional Chemical Physics Letters. 257: 68-74. DOI: 10.1016/0009-2614(96)00515-5 |
0.466 |
|
| 1996 |
Chattaraj PK, Ghosh SK, Liu S, Parr RG. Exchange?correlation potential and excited-state density functional theory International Journal of Quantum Chemistry. 60: 535-543. DOI: 10.1002/(SICI)1097-461X(1996)60:1<535::AID-QUA52>3.0.CO;2-6 |
0.536 |
|
| 1996 |
Chattaraj PK, Ghosh SK, Liu S, Parr RG. Exchange-correlation potential and excited-state density functional theory International Journal of Quantum Chemistry. 60: 535-543. DOI: 10.1002/(Sici)1097-461X(1996)60:1<535::Aid-Qua52>3.0.Co;2-6 |
0.762 |
|
| 1995 |
Liu S, Parr RG, Nagy A. Cusp relations for local strongly decaying properties in electronic systems. Physical Review. A. 52: 2645-2651. PMID 9912546 DOI: 10.1103/Physreva.52.2645 |
0.7 |
|
| 1995 |
Parr RG, Liu S, Kugler AA, Nagy Á. Some identities in density-functional theory. Physical Review. A. 52: 969-976. PMID 9912336 DOI: 10.1103/Physreva.52.969 |
0.688 |
|
| 1994 |
Huang H, Liu S. Variational Monte Carlo treatment of molecules: a novel algorithm in terms of correlated sampling and Hartree-Fock approach Journal of Molecular Structure: Theochem. 312: 281-288. DOI: 10.1016/S0166-1280(09)80017-1 |
0.329 |
|
| 1991 |
Liu S, Liu X, Yang Q, Yu Y. The domination of Hund's rule by the kinetic energy differences for molecular systems at all internuclear separations Journal of Molecular Structure: Theochem. 251: 271-281. DOI: 10.1016/0166-1280(91)85150-6 |
0.422 |
|
| 1991 |
Liu S, Yu Y. A novel interpretation of Hund's rule for two-electron molecular systems Journal of Molecular Structure-Theochem. 235: 115-122. DOI: 10.1016/0166-1280(91)85091-K |
0.394 |
|
| Show low-probability matches. |