Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Hehre, W. J., DITCHFIELD, R., & Pople, J. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677527 · Cited by 15,901

The influence of polarization functions on molecular orbital hydrogenation energies

Hariharan, P. C., & Pople, J. A. (1973) · Theoretical Chemistry Accounts · doi:10.1007/bf00533485 · Cited by 15,848

Note on an Approximation Treatment for Many-Electron Systems

MØLLER, C. K., & PLESSET, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,602

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

Ditchfield, R., Hehre, W. J., & Pople, J. A. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1674902 · Cited by 10,612

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

Hehre, W. J., Stewart, R. F., & Pople, J. A. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1672392 · Cited by 4,190

Theoretical models incorporating electron correlation

Pople, J. A., Binkley, J. S., & Seeger, R. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100802 · Cited by 1,611

Approximate fourth‐order perturbation theory of the electron correlation energy

Krishnan, R., & Pople, J. A. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140109 · Cited by 1,360

Møller–Plesset theory for atomic ground state energies

Binkley, J. S., & Pople, J. A. (1975) · International Journal of Quantum Chemistry · doi:10.1002/qua.560090204 · Cited by 952

Reflections on the scientific career of Jeremy Musher

(1976) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100102 · Cited by 271

Multiwfn: A multifunctional wavefunction analyzer

Lu, T., & Chen, F. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.22885 · Cited by 45,997

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,693

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,393

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

Frisch, M., Pople, J., & Binkley, J. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447079 · Cited by 7,062

A simple measure of electron localization in atomic and molecular systems

Becke, A. D., & Edgecombe, K. E. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458517 · Cited by 7,171

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Lu, T., & Chen, Q. (2022) · Journal of Computational Chemistry · doi:10.1002/jcc.26812 · Cited by 4,018

Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

Adamo, C., & Barone, V. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475428 · Cited by 3,456

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V. A., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477422 · Cited by 2,868

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp709896w · Cited by 2,709

Adiabatic time-dependent density functional methods for excited state properties

Furche, F., & Ahlrichs, R. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1508368 · Cited by 2,269

Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure

Carpenter, J. E., & Weinhold, F. (1988) · Journal of Molecular Structure THEOCHEM · doi:10.1016/0166-1280(88)80248-3 · Cited by 2,095

Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

Lu, T., & Chen, Q. (2021) · Chemistry - Methods · doi:10.1002/cmtd.202100007 · Cited by 2,048

A long-range-corrected time-dependent density functional theory

Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., & Hirao, K. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1688752 · Cited by 1,915

Consistent van der Waals Radii for the Whole Main Group

Mantina, M., Chamberlin, A. C., Valero, R., et al. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp8111556 · Cited by 1,875

Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences

Bochevarov, A. D., Harder, E. D., Hughes, T. F., Greenwood, J. R., Braden, D. A., Philipp, D. M., Rinaldo, D., Halls, M. D., Zhang, J., & Friesner, R. A. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24481 · Cited by 1,821

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

Adamo, C., & Barone, V. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199803)19:4 · Cited by 93

”Developing paradigms of chemical bonding: adaptive natural density partitioning

Zubarev, D. Y., & Boldyrev, A. I. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b804083d · Cited by 1,686

Development of density functionals for thermochemical kinetics

Boese, A. D., & Martin, J. M. L. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1774975 · Cited by 1,533

Gaussian-1 theory: A general procedure for prediction of molecular energies

Pople, J. A., Head‐Gordon, M., Fox, D. J., Raghavachari, K., & Curtiss, L. A. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456415 · Cited by 1,507

Decarboxylative coupling reactions: a modern strategy for C–C-bond formation

Rodríguez, N., & Gooßen, L. J. (2011) · Chemical Society Reviews · doi:10.1039/c1cs15093f · Cited by 1,473

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

Helgaker, T. U., Jaszuński, M., & Ruud, K. (1998) · Chemical Reviews · doi:10.1021/cr960017t · Cited by 1,419

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., et al. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0055522 · Cited by 1,387

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

Weigend, F., Furche, F., & Ahlrichs, R. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1627293 · Cited by 1,205

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,217

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

Bahers, T. L., Adamo, C., & Ciofini, I. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200308m · Cited by 1,184

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Balasubramani, S. G., Chen, G. P., Coriani, S., Diedenhofen, M., Frank, M. S., Franzke, Y. J., Furche, F., Grotjahn, R., Harding, M. E., Hättig, C., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004635 · Cited by 1,205

Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

Zgarbová, M., Otyepka, M., Šponer, J., Mládek, A., Banáš, P., Cheatham, T. E., & Jurečka, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200162x · Cited by 1,173

Compact contracted basis sets for third‐row atoms: Ga–Kr

Binning, R. C., & Curtiss, L. A. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540111013 · Cited by 1,168

Parmbsc1: a refined force field for DNA simulations

Ivani, I., Dans, P. D., Noy, A., Pérez, A., Faustino, I., Walther, J., Andrio, P., Goñi, R., Balaceanu, A., Portella, G., et al. (2015) · Nature Methods · doi:10.1038/nmeth.3658 · Cited by 1,141

Characterization of a Dihydrogen Bond on the Basis of the Electron Density

Popelier, P. L. A. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9805048 · Cited by 1,133

Minimally augmented Karlsruhe basis sets

Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Sherwood, P., de Vries, A. H., Guest, M. F., Schreckenbach, G., Catlow, C. R. A., French, S., Sokol, A. A., Bromley, S. T., Thiel, W., Turner, A. J., et al. (2003) · Journal of Molecular Structure THEOCHEM · doi:10.1016/s0166-1280(03)00285-9 · Cited by 1,058

The Lewis Model and Beyond

Fradera, X., Austen, M. A., & Bader, R. F. W. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp983362q · Cited by 1,053

Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca

Blaudeau, J., McGrath, M. P., Curtiss, L. A., & Radom, L. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474865 · Cited by 1,049

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

Marenich, A. V., Jerome, S. V., Cramer, C. J., & Truhlar, D. G. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct200866d · Cited by 1,040

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Peverati, R., & Truhlar, D. G. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201170d · Cited by 1,043

Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?

Gu, Y., Kar, T., & Scheiner, S. (1999) · Journal of the American Chemical Society · doi:10.1021/ja991795g · Cited by 1,008

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Hratchian, H. P., & Schlegel, H. B. (2004) · Journal of Chemical Theory and Computation · doi:10.1021/ct0499783 · Cited by 987

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986

Calculation of magnetic response properties using a continuous set of gauge transformations

Keith, T. A., & Bader, R. F. W. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)89127-4 · Cited by 963

Computational tools for the electron localization function topological analysis

Noury, S., Krokidis, X., Fuster, F., et al. (1999) · Computers & Chemistry · doi:10.1016/s0097-8485(99)00039-x · Cited by 955

Observation of an all-boron fullerene

Zhai, H., Zhao, Y., Li, W., Chen, Q., Bai, H., Hu, H., Piazza, Z. A., Tian, W., Lü, H.-G., Wu, Y., et al. (2014) · Nature Chemistry · doi:10.1038/nchem.1999 · Cited by 922

Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations

Zhang, G., & Musgrave, C. B. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp061633o · Cited by 923

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

Halgren, T. A. (1996) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199604)17:5/6 · Cited by 5,424

Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets

Piazza, Z. A., Hu, H., Li, W., Zhao, Y., Li, J., & Wang, L. (2014) · Nature Communications · doi:10.1038/ncomms4113 · Cited by 865

Applying Stable Isotope Fractionation Theory to New Systems

Schauble, E. A. (2004) · Reviews in Mineralogy and Geochemistry · doi:10.2138/gsrmg.55.1.65 · Cited by 855

Avoiding the integral storage bottleneck in LCAO calculations of electron correlation

Sæbø, S., & Almløf, J. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)87442-1 · Cited by 773

Machine learning unifies the modeling of materials and molecules

Bartók, A. P., De, S., Poelking, C., Bernstein, N., Kermode, J. R., Csányi, G., & Ceriotti, M. (2017) · Science Advances · doi:10.1126/sciadv.1701816 · Cited by 764

Local treatment of electron correlation in coupled cluster theory

Hampel, C., & Werner, H. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471289 · Cited by 770

Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

Adamo, C., Scuseria, G. E., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479571 · Cited by 760

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

Lynch, B. J., Zhao, Y., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp021590l · Cited by 755

Toward reliable adiabatic connection models free from adjustable parameters

Adamo, C., & Barone, V. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)00651-9 · Cited by 757

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Caleman, C., van Maaren, P. J., Hong, M., Hub, J. S., da Costa, L. T., & van der Spoel, D. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200731v · Cited by 756

Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction

Weng, Z., Wu, Y., Wang, M., Jiang, J., Yang, K., Huo, S., Wang, X. F., Ma, Q., Brudvig, G. W., Batista, V. S., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-02819-7 · Cited by 769

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

Szalay, P. G., Müller, T., Gidofalvi, G., Lischka, H., & Shepard, R. L. (2011) · Chemical Reviews · doi:10.1021/cr200137a · Cited by 728

Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism

Leopoldini, M., Marino, T., Russo, N., & Toscano, M. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp037247d · Cited by 707

Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model

Tsuzuki, S., & Lüthi, H. P. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1344891 · Cited by 701

Polarization consistent basis sets: Principles

Jensen, F. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1413524 · Cited by 682

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

Frisch, M. J., Bene, J. E. D., Binkley, J. S., et al. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450390 · Cited by 673

Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities.

Macchi, P. (2003) · Coordination Chemistry Reviews · doi:10.1016/s0010-8545(02)00252-7 · Cited by 671

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Jurečka, P., Černý, J., Hobza, P., & Salahub, D. R. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20570 · Cited by 658

Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies

Cyrański, M. K. (2005) · Chemical Reviews · doi:10.1021/cr0300845 · Cited by 642

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules

Schwenke, D. W., & Truhlar, D. G. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448335 · Cited by 625

All-Metal Aromaticity and Antiaromaticity

Boldyrev, A. I., & Wang, L. (2005) · Chemical Reviews · doi:10.1021/cr030091t · Cited by 611

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 624

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Ufimtsev, I. S., & Martı́nez, T. J. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700268q · Cited by 606

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations

Byrd, E. F. C., & Rice, B. M. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp0536192 · Cited by 604

The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory

Ellis, J. K., Lucero, M. J., & Scuseria, G. E. (2011) · Applied Physics Letters · doi:10.1063/1.3672219 · Cited by 601

Highly porous and stable metal–organic frameworks for uranium extraction

Carboni, M., Abney, C. W., Liu, S., & Lin, W. (2013) · Chemical Science · doi:10.1039/c3sc50230a · Cited by 597

O–H hydrogen bonding promotes H-atom transfer from α C–H bonds for C-alkylation of alcohols

Jeffrey, J. L., Terrett, J. A., & MacMillan, D. W. C. (2015) · Science · doi:10.1126/science.aac8555 · Cited by 604

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

Kruse, H., Goerigk, L., & Grimme, S. (2012) · The Journal of Organic Chemistry · doi:10.1021/jo302156p · Cited by 603

The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance

Manzetti, S., & Lu, T. (2013) · Journal of Physical Organic Chemistry · doi:10.1002/poc.3111 · Cited by 576

Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group

Chan, G. K.-L., & Head-Gordon, M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1449459 · Cited by 554

Extension of Gaussian-1 (G1) theory to bromine-containing molecules

McGrath, M. P., & Radom, L. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460367 · Cited by 567

Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin

Liu, W., Huang, X., Cheng, M., Nielsen, R. J., Goddard, W. A., & Groves, J. T. (2012) · Science · doi:10.1126/science.1222327 · Cited by 568

Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory

Lu, T., & Chen, Q. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c04374 · Cited by 573

Ambient-Temperature Isolation of a Compound with a Boron-Boron Triple Bond

Braunschweig, H., Dewhurst, R. D., Hammond, K., et al. (2012) · Science · doi:10.1126/science.1221138 · Cited by 560

Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNA

Zgarbová, M., Šponer, J., Otyepka, M., Cheatham, T. E., Galindo‐Murillo, R., & Jurečka, P. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00716 · Cited by 544

Can short-range hybrids describe long-range-dependent properties?

Henderson, T. M., Izmaylov, A. F., Scalmani, G., & Scuseria, G. E. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3185673 · Cited by 555

Fluoroethylene Carbonate and Vinylene Carbonate Reduction: Understanding Lithium-Ion Battery Electrolyte Additives and Solid Electrolyte Interphase Formation

Michan, A. L., Parimalam, B. S., Leskes, M., Kerber, R. N., Yoon, T., Grey, C. P., & Lucht, B. L. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b02282 · Cited by 541

The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons

Tsuzuki, S., Honda, K., Uchimaru, T., et al. (2000) · Journal of the American Chemical Society · doi:10.1021/ja993972j · Cited by 537

Ultrasensitive Near-Infrared Fluorescence-Enhanced Probe for in Vivo Nitroreductase Imaging

Li, Y., Sun, Y., Li, J., Su, Q., Yuan, W., Dai, Y., Han, C., Wang, Q., Feng, W., & Li, F. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b04097 · Cited by 517

The MRCC program system: Accurate quantum chemistry from water to proteins

Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi‐Nagy, L., Hégely, B., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5142048 · Cited by 520

Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field

Chenoweth, K., Cheung, S., van Duin, A. C. T., Goddard, W. A., & Kober, E. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja050980t · Cited by 498

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

Reed, A. E., Weinhold, F., Curtiss, L. A., et al. (1986) · The Journal of Chemical Physics · doi:10.1063/1.449928 · Cited by 497

Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model

Krylov, A. I. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)00287-1 · Cited by 496

Calculation of magnetic response properties using atoms in molecules

Keith, T. A., & Bader, R. F. W. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85733-q · Cited by 493

Multiconfiguration Pair-Density Functional Theory

Manni, G. L., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G., & Gagliardi, L. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct500483t · Cited by 492

Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization

Deskins, N. A., & Dupuis, M. (2007) · Physical Review B · doi:10.1103/physrevb.75.195212 · Cited by 490

TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes

Jacquemin, D., Planchat, A., Adamo, C., & Mennucci, B. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300326f · Cited by 489

A bonding model for gold(I) carbene complexes

Benítez, D., Shapiro, N. D., Tkatchouk, E., et al. (2009) · Nature Chemistry · doi:10.1038/nchem.331 · Cited by 481

Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry

Peters, B. K., Rodriguez, K. X., Reisberg, S. H., Beil, S. B., Hickey, D. P., Kawamata, Y., Collins, M. R., Starr, J. T., Chen, L., Udyavara, S., et al. (2019) · Science · doi:10.1126/science.aav5606 · Cited by 488

Exceptional oxidation activity with size-controlled supported gold clusters of low atomicity.

Corma, A., Concepción, P., Boronat, M., Sabater, M., Navas, J., Yacaman, M., Larios, E., Posadas, A., López-Quintela, M., Buceta, D., et al. (2013) · Nature Chemistry · doi:10.1038/nchem.1721 · Cited by 391

Fourth-order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method

Sæbø, S., & Pulay, P. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452293 · Cited by 462

Applications of Post‐Hartree—Fock Methods: A Tutorial

Bartlett, R. J., & Stanton, J. F. (1994) · Reviews in computational chemistry · doi:10.1002/9780470125823.ch2 · Cited by 454

Ring currents

Lazzeretti, P. (2000) · Progress in Nuclear Magnetic Resonance Spectroscopy · doi:10.1016/s0079-6565(99)00021-7 · Cited by 450

Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants

Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp055336f · Cited by 445

ortho‐Fluoroazobenzenes: Visible Light Switches with Very Long‐Lived Z Isomers

Knie, C., Utecht, M., Zhao, F., et al. (2014) · Chemistry - A European Journal · doi:10.1002/chem.201404649 · Cited by 438

Theoretical studies of atmospheric reaction mechanisms in the troposphere

Vereecken, L., & Francisco, J. S. (2012) · Chemical Society Reviews · doi:10.1039/c2cs35070j · Cited by 433

FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine

Sundaraganesan, N., Ilakiamani, S., Saleem, H., Wojciechowski, P. M., & Michalska, D. (2004) · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2004.11.016 · Cited by 427

Optimization of selected molecular orbitals in group basis sets

Ferenczy, G. G., & Adams, W. H. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3096690 · Cited by 8

Basis Set

Čárský, P., & Urban, M. (1980) · Lecture notes in chemistry · doi:10.1007/978-3-642-93140-6_2 · Cited by 1

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

Papior, N., Calogero, G., & Brandbyge, M. (2018) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aac4dd · Cited by 16

Simple LCAO basis sets for the first unoccupied bands in graphenePreprint

Papior, N., Calogero, G., & Brandbyge, M. (2018) · arXiv (Cornell University) · Cited by 1

A systematic preparation of new contracted Gaussian-type orbital basis sets. II. Test basis set for Cu2 molecule with and without splitting of the outer orbitals

Tatewaki, H., & Huzinaga, S. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438863 · Cited by 97