Ab initio molecular orbital theory

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Marenich, A. V., Cramer, C. J., & Truhlar, D. G. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810292n · Cited by 17,843

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Schäfer, A., Horn, H., & Ahlrichs, R. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463096 · Cited by 9,610

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Schäfer, A., Huber, C., & Ahlrichs, R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467146 · Cited by 9,169

A Chemist's Guide to Density Functional Theory

Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880

Theoretical surface science and catalysis—calculations and concepts

Hammer, B., & Nørskov, J. K. (2000) · Advances in Catalysis · doi:10.1016/s0360-0564(02)45013-4 · Cited by 3,972

Atomic charges derived from semiempirical methods

Besler, B. H., Merz, K. M., & Kollman, P. A. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110404 · Cited by 3,321

An Evaluation of Harmonic Vibrational Frequency Scale Factors

Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735

The role of databases in support of computational chemistry calculations

Feller, D. (1996) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199610)17:13<1571::aid-jcc9>3.0.co;2-p · Cited by 2,695

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308

Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology

Kreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187

6-31G* basis set for atoms K through Zn

Rassolov, V. A., Pople, J. A., Ratner, M. A., & Windus, T. L. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476673 · Cited by 2,082

The performance of a family of density functional methods

Johnson, B. G., Gill, P. M. W., & Pople, J. A. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464906 · Cited by 1,924

Gaussian-3 theory using density functional geometries and zero-point energies

Baboul, A. G., Curtiss, L. A., Redfern, P. C., & Raghavachari, K. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478676 · Cited by 1,750

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667

RI-MP2: first derivatives and global consistency

Weigend, F., & Häser, M. (1997) · Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) · doi:10.1007/s002140050269 · Cited by 1,441

Gaussian-3 theory using reduced Mo/ller-Plesset order

Curtiss, L. A., Redfern, P. C., Raghavachari, K., Rassolov, V., & Pople, J. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478385 · Cited by 1,240

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 1,200

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

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

Blaudeau, J.-P., McGrath, M. P., Curtiss, L. A., & Radom, L. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474865 · Cited by 1,047

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp063552y · Cited by 1,019

Structure-Based Strategies for Drug Design and Discovery

Kuntz, I. D. (1992) · Science · doi:10.1126/science.257.5073.1078 · Cited by 989

Surface infrared spectroscopy

Chabal, Y. J. (1988) · Surface Science Reports · doi:10.1016/0167-5729(88)90011-8 · Cited by 911

NANOCRYSTALLINE DIAMOND FILMS

Gruen, D. M. (1999) · Annual Review of Materials Science · doi:10.1146/annurev.matsci.29.1.211 · Cited by 893

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

Andzelm, J., Kölmel, C., & Klamt, A. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469990 · Cited by 853

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Maple, J. R., Hwang, M. ‐., Stockfisch, T. P., Dinur, U., Waldman, M., Ewig, C. S., & Hagler, A. T. (1994) · Journal of Computational Chemistry · doi:10.1002/jcc.540150207 · Cited by 819

Mechanically Activated, Catalyst-Free Polyhydroxyurethane Vitrimers

Fortman, D. J., Brutman, J. P., Cramer, C. J., Hillmyer, M. A., & Dichtel, W. R. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b08084 · Cited by 811

Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS

Gao, J., & Truhlar, D. G. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.091301.150114 · Cited by 733

In pursuit of the ab initio limit for conformational energy prototypes

Császár, A. G., Allen, W. D., & Schaefer, H. F. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476449 · Cited by 718

Factors Controlling the Addition of Carbon‐Centered Radicals to Alkenes—An Experimental and Theoretical Perspective

Fischer, H., & Radom, L. (2001) · Angewandte Chemie International Edition · doi:10.1002/1521-3773(20010417)40:8<1340::aid-anie1340>3.0.co;2-# · Cited by 709

Natural resonance theory: I. General formalism

Glendening, E. D., & Weinhold, F. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(19980430)19:6<593::aid-jcc3>3.0.co;2-m · Cited by 699

Structure, stability, and fragmentation of small carbon clusters

Raghavachari, K., & Binkley, J. S. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453145 · Cited by 638

Q-Chem 2.0: a high-performanceab initio electronic structure program package

Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., et al. (2000) · Journal of Computational Chemistry · doi:10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-w · Cited by 629

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals

Sprik, M., Hutter, J., & Parrinello, M. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471957 · Cited by 607

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

Atomic-Resolution Imaging of Oxygen in Perovskite Ceramics

Jia, C. L., Lentzen, M., & Urban, K. (2003) · Science · doi:10.1126/science.1079121 · Cited by 567

Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

Curtiss, L. A., Redfern, P. C., Raghavachari, K., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476538 · Cited by 565

A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules

Rice, B. M., & Hare, J. J. (2002) · The Journal of Physical Chemistry A · doi:10.1021/jp012602q · Cited by 548

Nobel Lecture: Quantum chemical models

Pople, J. A. (1999) · Reviews of Modern Physics · doi:10.1103/revmodphys.71.1267 · Cited by 527

Natural resonance theory: II. Natural bond order and valency

Glendening, E. D., & Weinhold, F. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(19980430)19:6<610::aid-jcc4>3.0.co;2-u · Cited by 527

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

Matito, E., Duran, M., & Solà, M. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1824895 · Cited by 516

Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials

Glukhovtsev, M. N., Pross, A., McGrath, M. P., & Radom, L. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469712 · Cited by 507

Structure–activity relationship analysis of antioxidant ability and neuroprotective effect of gallic acid derivatives

Lu, Z., Nie, G., Belton, P. S., Tang, H., & Zhao, B. (2006) · Neurochemistry International · doi:10.1016/j.neuint.2005.10.010 · Cited by 485

Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Sun, G., Kürti, J., Rajczy, P., Kertesz, M., Hafner, J., & Kresse, G. (2003) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(02)00733-9 · Cited by 484

Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor–acceptor interactions

Glendening, E. D., & Streitwieser, A. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466432 · Cited by 466

Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si1

Raghavachari, K., & Rohlfing, C. M. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455065 · Cited by 465

Infrared spectroscopy of Si(111) surfaces after HF treatment: Hydrogen termination and surface morphology

Burrows, V. A., Chabal, Y. J., Higashi, G. S., Raghavachari, K., & Christman, S. B. (1988) · Applied Physics Letters · doi:10.1063/1.100053 · Cited by 462

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Cheeseman, J. R., Frisch, M. J., Devlin, F. J., & Stephens, P. J. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00154-6 · Cited by 454

Infrared Spectroscopy of Carbon Materials: A Quantum Chemical Study of Model Compounds

Fuente, E., Menéndez, J. A., Díez, M. A., Suárez, D., & Montes-Morán, M. A. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp027482g · Cited by 434

Aerosol Effect on Cloud Droplet Size Monitored from Satellite

Bréon, F.-M., Tanré, D., & Generoso, S. (2002) · Science · doi:10.1126/science.1066434 · Cited by 405

Geometric derivatives of excitation energies using SCF and DFT

Van Caillie, C., & Amos, R. D. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00646-6 · Cited by 403

Mechanisms and Free Energies of Enzymatic Reactions

Gao, J., Ma, S., Major, D. T., Nam, K., Pu, J., & Truhlar, D. G. (2006) · Chemical Reviews · doi:10.1021/cr050293k · Cited by 401

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

Schlegel, H. B. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10231 · Cited by 395

Mechanism, Regioselectivity, and the Kinetics of Phosphine‐Catalyzed [3+2] Cycloaddition Reactions of Allenoates and Electron‐Deficient Alkenes

Liang, Y., Liu, S., Xia, Y., Li, Y., & Yu, Z. (2008) · Chemistry – A European Journal · doi:10.1002/chem.200701725 · Cited by 369

Class IV charge models: A new semiempirical approach in quantum chemistry

Storer, J. W., Giesen, D. J., Cramer, C. J., & Truhlar, D. G. (1995) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00117280 · Cited by 337

Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities

Neese, F., Petrenko, T., Ganyushin, D., & Olbrich, G. (2007) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.05.019 · Cited by 332

Small Representative Benchmarks for Thermochemical Calculations

Lynch, B. J., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp035287b · Cited by 324

A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules

Allen, W. D., Yamaguchi, Y., Császár, A. G., Clabo, D. A., Remington, R. B., & Schaefer, H. F. (1990) · Chemical Physics · doi:10.1016/0301-0104(90)87051-c · Cited by 323

Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations

Pour, N., Gofer, Y., Major, D. T., & Aurbach, D. (2011) · Journal of the American Chemical Society · doi:10.1021/ja1098512 · Cited by 323

Ratiometric Detection of Cr3+and Hg2+by a Naphthalimide-Rhodamine Based Fluorescent Probe

Mahato, P., Saha, S., Suresh, E., Di Liddo, R., Parnigotto, P. P., Conconi, M. T., Kesharwani, M. K., Ganguly, B., & Das, A. (2012) · Inorganic Chemistry · doi:10.1021/ic202073q · Cited by 319

Intramolecular Proton Transfer Boosts Water Oxidation Catalyzed by a Ru Complex

Matheu, R., Ertem, M. Z., Benet-Buchholz, J., Coronado, E., Batista, V. S., Sala, X., & Llobet, A. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b06541 · Cited by 308

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

Calaminici, P., Janetzko, F., Köster, A. M., Mejia-Olvera, R., & Zuniga-Gutierrez, B. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2431643 · Cited by 306

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

Peverati, R., & Truhlar, D. G. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3663871 · Cited by 306

All-Carbon Molecules: Evidence for the Generation of Cyclo[18]carbon from a Stable Organic Precursor

Diederich, F., Rubin, Y., Knobler, C. B., Whetten, R. L., Schriver, K. E., Houk, K. N., & Li, Y. (1989) · Science · doi:10.1126/science.245.4922.1088 · Cited by 295

Concerning zero-point vibrational energy corrections to electronic energies

Grev, R. S., Janssen, C. L., & Schaefer, H. F. (1991) · The Journal of Chemical Physics · doi:10.1063/1.461680 · Cited by 301

Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques

Khaled, K. F. (2010) · Electrochimica Acta · doi:10.1016/j.electacta.2010.06.027 · Cited by 294

Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000

Planas, N., Mondloch, J. E., Tussupbayev, S., Borycz, J., Gagliardi, L., Hupp, J. T., Farha, O. K., & Cramer, C. J. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz501899j · Cited by 287

Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods

Chuang, Y.-Y., Corchado, J. C., & Truhlar, D. G. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp9842493 · Cited by 280

Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies

Ganesh, V., Dongare, R. K., Balanarayan, P., & Gadre, S. R. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2339019 · Cited by 279

Modeling Metal-Catalyzed Olefin Polymerization

Rappé, A. K., Skiff, W. M., & Casewit, C. J. (2000) · Chemical Reviews · doi:10.1021/cr9902493 · Cited by 278

Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3

Lynch, B. J., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp0221993 · Cited by 274

A direct product decomposition approach for symmetry exploitation in many-body methods. I. Energy calculations

Stanton, J. F., Gauss, J., Watts, J. D., & Bartlett, R. J. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460620 · Cited by 273

How Accurate Are DFT Treatments of Organic Energies?

Wodrich, M. D., Corminboeuf, C., Schreiner, P. R., Fokin, A. A., & Schleyer, P. V. R. (2007) · Organic Letters · doi:10.1021/ol070354w · Cited by 268

Selective Catalysis of the Aerobic Oxidation of Cyclohexane in the Liquid Phase by Carbon Nanotubes

Yu, H., Peng, F., Tan, J., Hu, X., Wang, H., Yang, J., & Zheng, W. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201007932 · Cited by 265

Ab initio quantum mechanical studies of the kinetics and mechanisms of silicate dissolution: H+(H3O+) catalysis

Xiao, Y., & Lasaga, A. C. (1994) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(94)90237-2 · Cited by 259

Calculating the partitioning of the isotopes of Mo between oxidic and sulfidic species in aqueous solution

Tossell, J. A. (2005) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2005.01.016 · Cited by 248

Ab Initio Calculation of the Anisotropy Effect of Multiple Bonds and the Ring Current Effect of Arenes—Application in Conformational and Configurational Analysis

(2001) · Journal of the Chemical Society, Perkin Transactions 2 · doi:10.1039/b009809o · Cited by 219

T-Ray Sensing and Imaging

Withayachumnankul, W., Png, G. M., Yin, X., Atakaramians, S., Jones, I., Lin, H., Ung, B. S. Y., Balakrishnan, J., Ng, B. W.-H., Ferguson, B., et al. (2007) · Proceedings of the IEEE · doi:10.1109/jproc.2007.900325 · Cited by 179

An Energetic Measure of Aromaticity and Antiaromaticity Based on the Pauling–Wheland Resonance Energies

Mo, Y., & Schleyer, P. V. R. (2006) · Chemistry – A European Journal · doi:10.1002/chem.200500376 · Cited by 158

Structures of small carbon clusters: Cyclic ground state of C6

Raghavachari, K., Whiteside, R. A., & Pople, J. A. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451444 · Cited by 152

Carboxylate Binding Modes in Zinc Proteins: A Theoretical Study

Ryde, U. (1999) · Biophysical Journal · doi:10.1016/s0006-3495(99)77110-9 · Cited by 127

On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model

Topol, I. A., Tawa, G. J., Burt, S. K., & Rashin, A. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.480486 · Cited by 128

Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and Their Contribution to Spontaneous Point Mutations

Podolyan, Y., Gorb, L., & Leszczynski, J. (2003) · International Journal of Molecular Sciences · doi:10.3390/i4070410 · Cited by 101

Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes

Miranda, M. O., DePorre, Y., Vazquez-Lima, H., Johnson, M. A., Marell, D. J., Cramer, C. J., & Tolman, W. B. (2013) · Inorganic Chemistry · doi:10.1021/ic402255m · Cited by 79

Atomically Interfacial Engineering on Molybdenum Nitride Quantum Dots Decorated N‐doped Graphene for High‐Rate and Stable Alkaline Hydrogen Production

Huang, Y., Zhou, W., Kong, W., Chen, L., Lu, X., Cai, H., Yuan, Y., Zhao, L., Jiang, Y., Li, H., et al. (2022) · Advanced Science · doi:10.1002/advs.202204949 · Cited by 73

Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations

Marlier, E. E., Macaranas, J. A., Marell, D. J., Dunbar, C. R., Johnson, M. A., DePorre, Y., Miranda, M. O., Neisen, B. D., Cramer, C. J., Hillmyer, M. A., et al. (2016) · ACS Catalysis · doi:10.1021/acscatal.5b02607 · Cited by 60

Theoretical reaction pathways for the formation of [Si(OH)5]1− and the deprotonation of orthosilicic acid in basic solution

Kubicki, J. D., Xiao, Y., & Lasaga, A. C. (1993) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(93)90338-w · Cited by 55

Theoretical estimation of the equilibrium distribution of clumped isotopes in nature

Cao, X., & Liu, Y. (2012) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2011.11.021 · Cited by 47

Zinc isotope fractionation under vaporization processes and in aqueous solutions

Zhang, J., & Liu, Y. (2018) · Acta Geochimica · doi:10.1007/s11631-018-0281-8 · Cited by 15