Christopher Roland

Code, C., Qiu, D., Solov'yov, I. A., Lee, J.-G., Shin, H.-C., Roland, C., … Jorgensen, T. J. D. (2023, October 26). Conformationally Restricted Glycopeptide Backbone Inhibits Gas-Phase H/D Scrambling between Glycan and Peptide Moieties. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. https://doi.org/10.1021/jacs.3c04068

Xu, P., Zhang, J., Pan, F., Mahn, C., Roland, C., Sagui, C., & Weninger, K. (2023). Frustration Between Preferred States of Complementary Trinucleotide Repeat DNA Hairpins Anticorrelates with Expansion Disease Propensity. JOURNAL OF MOLECULAR BIOLOGY, 435(10). https://doi.org/10.1016/j.jmb.2023.168086

Fakharzadeh, A., Qu, J., Pan, F., Sagui, C., & Roland, C. (2023, September 8). Structure and Dynamics of DNA and RNA Double Helices Formed by d(CTG), d(GTC), r(CUG), and r(GUC) Trinucleotide Repeats and Associated DNA-RNA Hybrids. JOURNAL OF PHYSICAL CHEMISTRY B. https://doi.org/10.1021/acs.jpcb.3c03538

Man, V. H., He, X., Nguyen, P. H., Sagui, C., Roland, C., Xie, X.-Q., & Wang, J. (2023). Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation. COMPUTERS IN BIOLOGY AND MEDICINE, 159. https://doi.org/10.1016/j.compbiomed.2023.106902

Fakharzadeh, A., Zhang, J., Roland, C., & Sagui, C. (2022, May 10). Novel eGZ-motif formed by regularly extruded guanine bases in a left-handed Z-DNA helix as a major motif behind CGG trinucleotide repeats. NUCLEIC ACIDS RESEARCH. https://doi.org/10.1093/nar/gkac339

Zhang, J., Fakharzadeh, A., Roland, C., & Sagui, C. (2022). RNA as a Major-Groove Ligand: RNA-RNA and RNA-DNA Triplexes Formed by GAA and UUC or TTC Sequences. ACS OMEGA, 7(43), 38728–38743. https://doi.org/10.1021/acsomega.2c04358

Zhang, J., Fakharzadeh, A., Pan, F., Roland, C., & Sagui, C. (2021). Construction of DNA/RNA Triplex Helices Based on GAA/TTC Trinucleotide Repeats. BIO-PROTOCOL, 11(18). https://doi.org/10.21769/BioProtoc.4155

Pan, F., Zhang, Y., Xu, P., Man, V. H., Roland, C., Weninger, K., & Sagui, C. (2021). [Review of Molecular conformations and dynamics of nucleotide repeats associated with neurodegenerative diseases: double helices and CAG hairpin loops]. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 2819–2832. https://doi.org/10.1016/j.csbj.2021.04.037

Tran, T. T., Pan, F., Tran, L., Roland, C., & Sagui, C. (2021). The F19W mutation reduces the binding affinity of the transmembrane A beta(11-40) trimer to the membrane bilayer. RSC ADVANCES, 11(5), 2664–2676. https://doi.org/10.1039/d0ra08837d

Zhang, J., Fakharzadeh, A., Pan, F., Roland, C., & Sagui, C. (2020). Atypical structures of GAA/TTC trinucleotide repeats underlying Friedreich's ataxia: DNA triplexes and RNA/DNA hybrids. NUCLEIC ACIDS RESEARCH, 48(17), 9899–9917. https://doi.org/10.1093/nar/gkaa665

Pan, F., Zhang, Y., Man, V. H., Roland, C., & Sagui, C. (2018). E-motif formed by extrahelical cytosine bases in DNA homoduplexes of trinucleotide and hexanucleotide repeats. NUCLEIC ACIDS RESEARCH, 46(2), 942–955. https://doi.org/10.1093/nar/gkx1186

Zhang, Y., Roland, C., & Sagui, C. (2018). Structural and Dynamical Characterization of DNA and RNA Quadruplexes Obtained from the GGGGCC and GGGCCT Hexanucleotide Repeats Associated with C9FTD/ALS and SCA36 Diseases. ACS CHEMICAL NEUROSCIENCE, 9(5), 1104–1117. https://doi.org/10.1021/acschemneuro.7b00476

Pan, F., Man, V. H., Roland, C., & Sagui, C. (2018). Structure and Dynamics of DNA and RNA Double Helices Obtained from the CCG and GGC Trinucleotide Repeats. JOURNAL OF PHYSICAL CHEMISTRY B, 122(16), 4491–4512. https://doi.org/10.1021/acs.jpcb.8b01658

Zhang, Y., Roland, C., & Sagui, C. (2017). Structure and Dynamics of DNA and RNA Double Helices Obtained from the GGGGCC and CCCCGG Hexanucleotide Repeats That Are the Hallmark of C9FTD/ALS Diseases. ACS CHEMICAL NEUROSCIENCE, 8(3), 578–591. https://doi.org/10.1021/acschemneuro.6b00348

Pan, F., Man, V. H., Roland, C., & Sagui, C. (2017). Structure and Dynamics of DNA and RNA Double Helices of CAG and GAC Trinucleotide Repeats. BIOPHYSICAL JOURNAL, 113(1), 19–36. https://doi.org/10.1016/j.bpj.2017.05.041

Zhang, Y., Man, V. H., Roland, C., & Sagui, C. (2016). Amyloid Properties of Asparagine and Glutamine in Prion-like Proteins. ACS Chemical Neuroscience, 7(5), 576–587. https://doi.org/10.1021/ACSCHEMNEURO.5B00337

Man, V. H., Pan, F., Sagui, C., & Roland, C. (2016). Comparative melting and healing of B-DNA and Z-DNA by an infrared laser pulse. JOURNAL OF CHEMICAL PHYSICS, 144(14). https://doi.org/10.1063/1.4945340

Zhang, Y., Hoang Man, V., Roland, C., & Sagui, C. (2016). Contrasting Roles of Asparagine and Glutamine in the Aggregation of Prion-Like Proteins. Biophysical Journal, 110(3), 214a–215a. https://doi.org/10.1016/J.BPJ.2015.11.1191

Man, V. H., Van-Oanh, N.-T., Derreumaux, P., Li, M. S., Roland, C., Sagui, C., & Nguyen, P. H. (2016). Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(17), 11951–11958. https://doi.org/10.1039/c5cp07711g

Pan, F., Man, V. H., Roland, C., & Sagui, C. (2016). Stability and Ion Distributions Around Left- and Right-Handed DNA and RNA Duplexes: A Comparative Study. Biophysical Journal, 110(3), 407a. https://doi.org/10.1016/J.BPJ.2015.11.2197

Man, V. H., Roland, C., & Sagui, C. (2016). Structural Determinants of Polyqlutamine Protofibrils and Crystallites. Biophysical Journal, 110(3), 215a. https://doi.org/10.1016/J.BPJ.2015.11.1192

Moradi, M., Sagui, C., & Roland, C. (2015). Calculating transition and reaction rates with nonequilibrium work measurements. XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014), Vol. 640. https://doi.org/10.1088/1742-6596/640/1/012014

Viet, M. H., Derreumaux, P., Li, M. S., Roland, C., Sagui, C., & Nguyen, P. H. (2015). Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study. JOURNAL OF CHEMICAL PHYSICS, 143(15). https://doi.org/10.1063/1.4933207

Viet, M. H., Truong, P. M., Derreumaux, P., Li, M. S., Roland, C., Sagui, C., & Nguyen, P. H. (2015). Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(41), 27275–27280. https://doi.org/10.1039/c5cp04401d

Man, V. H., Roland, C., & Sagui, C. (2015). Structural Determinants of Polyglutamine Protofibrils and Crystallites. ACS CHEMICAL NEUROSCIENCE, 6(4), 632–645. https://doi.org/10.1021/cn500358g

Moradi, M., Babin, V., Roland, C., & Sagui, C. (2015). The Adaptively Biased Molecular Dynamics method revisited: New capabilities and an application. XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014), Vol. 640. https://doi.org/10.1088/1742-6596/640/1/012020

Moradi, M., Sagui, C., & Roland, C. (2014). Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities. The Journal of Chemical Physics, 140(3), 034114. https://doi.org/10.1063/1.4861055

Moradi, M., Sagui, C., & Roland, C. (2014, February 14). Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities (vol 140, 034114, 2014). JOURNAL OF CHEMICAL PHYSICS, Vol. 140. https://doi.org/10.1063/1.4865580

Moradi, M., Sagui, C., & Roland, C. (2014). Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates. The Journal of Chemical Physics, 140(3), 034115. https://doi.org/10.1063/1.4861056

Moradi, M., Sagui, C., & Roland, C. (2014, February 14). Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates (vol 140, 034115, 2014). JOURNAL OF CHEMICAL PHYSICS, Vol. 140. https://doi.org/10.1063/1.4865582

Moradi, M., Babin, V., Sagui, C., & Roland, C. (2011). A Statistical Analysis of the PPII Propensity of Amino Acid Guests in Proline-Rich Peptides. Biophysical Journal, 100(4), 1083–1093. https://doi.org/10.1016/j.bpj.2010.12.3742

Moradi, M., Sagui, C., & Roland, C. (2011). Calculating relative transition rates with driven nonequilibrium simulations. CHEMICAL PHYSICS LETTERS, 518, 109–113. https://doi.org/10.1016/j.cplett.2011.10.054

Moradi, M., Babin, V., Sagui, C., & Roland, C. (2011). PPII Propensity of Multiple-Guest Amino Acids in a Proline-Rich Environment. The Journal of Physical Chemistry B, 115(26), 8645–8656. https://doi.org/10.1021/jp203874f

Babin, V., Roland, C., & Sagui, C. (2011). The α-sheet: A missing-in-action secondary structure? Proteins: Structure, Function, and Bioinformatics, 79(3), 937–946. https://doi.org/10.1002/prot.22935

Moradi, M., Babin, V., Roland, C., & Sagui, C. (2010). A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers. JOURNAL OF CHEMICAL PHYSICS, 133(12). https://doi.org/10.1063/1.3481087

Lee, J.-G., Sagui, C., & Roland, C. (2010). Dimerization free energy of vancomycin-group antibiotics and the cooperative effect: A density functional approach. International Journal of Quantum Chemistry, 110(15), 2894–2902. https://doi.org/10.1002/qua.22926

Moradi, M., Lee, J.-G., Babin, V., Roland, C., & Sagui, C. (2010). Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation. International Journal of Quantum Chemistry, 110(15), 2865–2879. https://doi.org/10.1002/qua.22875

Babin, V., Karpusenka, V., Moradi, M., Roland, C., & Sagui, C. (2009, December). Adaptively Biased Molecular Dynamics: An Umbrella Sampling Method With a Time-Dependent Potential. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 109, pp. 3666–3678. https://doi.org/10.1002/qua.22413

Moradi, M., Babin, V., Roland, C., Darden, T. A., & Sagui, C. (2009). Conformations and free energy landscapes of polyproline peptides. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106(49), 20746–20751. https://doi.org/10.1073/pnas.0906500106

Babin, V., Roland, C., & Sagui, C. (2008). Adaptively biased molecular dynamics for free energy calculations. Journal of Chemical Physics, 128(13). https://doi.org/10.1063/1.2844595

Luo, X., Qian, G., Sagui, C., & Roland, C. (2008). Amino acid adsorption on the Si(100) surface: The case of glycine. JOURNAL OF PHYSICAL CHEMISTRY C, 112(7), 2640–2648. https://doi.org/10.1021/jp0775193

Lee, J.-G., Lee, Y. S., & Roland, C. (2008). Structural determination of large molecules through the reassembly of optimized fragments. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 27(3), 364–375. https://doi.org/10.1016/j.jmgm.2008.06.004

Sabir, A. K., Lu, W. C., Roland, C., & Bernholc, J. (2007). Ab initio simulations of H-2 in Li-doped carbon nanotube systems. Journal of Physics. Condensed Matter, 19(8).

Sabir, A. K., Lu, W., Roland, C., & Bernholc, J. (2007). Ab initio simulations of H2 in Li-doped carbon nanotube systems. Journal of Physics: Condensed Matter, 19(8), 086226. https://doi.org/10.1088/0953-8984/19/8/086226

Odbadrakh, K., Luo, X., Lee, J.-G., Sagui, C., & Roland, C. (2007). Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 111(34), 12760–12767. https://doi.org/10.1021/jp073042j

Odbadrakh, K., Pomorski, P., & Roland, C. (2006). Ab initio band bending, metal-induced gap states, and Schottky barriers of a carbon and a boron nitride nanotube device. PHYSICAL REVIEW B, 73(23). https://doi.org/10.1103/physrevb.73.233402

Lee, J. G., Asciutto, E., Babin, V., Sagui, C., Darden, T., & Roland, C. (2006). Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations. JOURNAL OF PHYSICAL CHEMISTRY B, 110(5), 2325–2331. https://doi.org/10.1021/jp055809i

Babin, V., Roland, C., Darden, T. A., & Sagui, C. (2006). The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections. JOURNAL OF CHEMICAL PHYSICS, 125(20). https://doi.org/10.1063/1.2393236

Sagui, C., Asciutto, E., & Roland, C. (2005). New and exotic self-organized patterns for modulated nanoscale systems. NANO LETTERS, 5(2), 389–395. https://doi.org/10.1021/nl048224t

Lee, J. G., Sagui, C., & Roland, C. (2005). Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogues. JOURNAL OF PHYSICAL CHEMISTRY B, 109(43), 20588–20596. https://doi.org/10.1021/jp0548117

Asciutto, E., Roland, C., & Sagui, C. (2005). Self-assembled patterns and strain-induced instabilities for modulated systems. PHYSICAL REVIEW E, 72(2). https://doi.org/10.1103/physreve.72.021504

Sagui, C., Pomorski, P., Darden, T. A., & Roland, C. (2004). Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations. JOURNAL OF CHEMICAL PHYSICS, 120(9), 4530–4544. https://doi.org/10.1063/1.1644800

Pomorski, P., Pastewka, L., Roland, C., Guo, H., & Wang, J. (2004). Capacitance, induced charges, and bound states of biased carbon nanotube systems. PHYSICAL REVIEW B, 69(11). https://doi.org/10.1103/physrevb.69.115418

Lee, J. G., Sagui, C., & Roland, C. (2004). First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(27), 8384–8385. https://doi.org/10.1021/ja048645c

Pomorski, P., Roland, C., & Guo, H. (2004). Quantum transport through short semiconducting nanotubes: A complex band structure analysis. PHYSICAL REVIEW B, 70(11). https://doi.org/10.1103/physrevb.70.115408

Pomorski, P., Roland, C., Guo, H., & Wang, J. (2003). First-principles investigation of carbon nanotube capacitance. PHYSICAL REVIEW B, 67(16). https://doi.org/10.1103/physrevb.67.161404

Meunier, V., Kephart, J., Roland, C., & Bernholc, J. (2002). Ab initio investigations of lithium diffusion in carbon nanotube systems. PHYSICAL REVIEW LETTERS, 88(7). https://doi.org/10.1103/physrevlett.88.075506

Roland, C., Meunier, V., Larade, B., & Guo, H. (2002). Charge transport through small silicon clusters. PHYSICAL REVIEW B, 66(3). https://doi.org/10.1103/physrevb.66.035332

Meunier, V., Roland, C., Bernholc, J., & Nardelli, M. B. (2002). Electronic and field emission properties of boron nitride/carbon nanotube superlattices. APPLIED PHYSICS LETTERS, 81(1), 46–48. https://doi.org/10.1063/1.1491013

Bernholc, J., Brenner, D., Nardelli, M. B., Meunier, V., & Roland, C. (2002). [Review of Mechanical and electrical properties of nanotubes]. ANNUAL REVIEW OF MATERIALS RESEARCH, 32(2002), 347-+. https://doi.org/10.1146/annurev.matsci.32.112601.134925

Grunert, J., & Hemmerich, A. (2002). Sub-Doppler magneto-optical trap for calcium. PHYSICAL REVIEW A, 65(4). https://doi.org/10.1103/physrevb.65.041401

Wei, Y. D., Wang, J., Guo, H., & Roland, C. (2001). Carbon nanotube parametric electron pump: A molecular device. PHYSICAL REVIEW B, 64(11). https://doi.org/10.1103/physrevb.64.115321

Mehrez, H., Guo, H., Wang, J., & Roland, C. (2001). Carbon nanotubes in the Coulomb blockade regime. PHYSICAL REVIEW B, 63(24). https://doi.org/10.1103/physrevb.63.245410

Somoza, A. M., Sagui, C., & Roland, C. (2001). Liquid-crystal phases of capped carbon nanotubes. PHYSICAL REVIEW B, 63(8). https://doi.org/10.1103/physrevb.63.081403

Wei, Y. D., Wang, J., Guo, H., Mehrez, H., & Roland, C. (2001). Resonant Andreev reflections in superconductor-carbon-nanotube devices. PHYSICAL REVIEW B, 63(19). https://doi.org/10.1103/physrevb.63.195412

Orlikowski, D., Mehrez, H., Taylor, J., Guo, H., Wang, J., & Roland, C. (2001). Resonant transmission through finite-sized carbon nanotubes. PHYSICAL REVIEW B, 63(15). https://doi.org/10.1103/physrevb.63.155412

Meunier, V., Nardelli, M. B., Roland, C., & Bernholc, J. (2001). Structural and electronic properties of carbon nanotube tapers. PHYSICAL REVIEW B, 64(19). https://doi.org/10.1103/physrevb.64.195419

Mehrez, H., Taylor, J., Guo, H., Wang, J., & Roland, C. (2000). Carbon nanotube based magnetic tunnel junctions. PHYSICAL REVIEW LETTERS, 84(12), 2682–2685. https://doi.org/10.1103/PhysRevLett.84.2682

Roland, C., Nardelli, M. B., Wang, J., & Guo, H. (2000). Dynamic conductance of carbon nanotubes. PHYSICAL REVIEW LETTERS, 84(13), 2921–2924. https://doi.org/10.1103/PhysRevLett.84.2921

Bernholc, J., Briggs, E. L., Bungaro, C., Nardelli, M. B., Fattebert, J. L., Rapcewicz, K., … Zhao, Q. (2000). Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 217(1), 685–701. https://doi.org/10.1002/(sici)1521-3951(200001)217:1<685::aid-pssb685>3.0.co;2-3

Nardelli, M. B., Fattebert, J. L., Orlikowski, D., Roland, C., Zhao, Q., & Bernholc, J. (2000). Mechanical properties, defects and electronic behavior of carbon nanotubes. CARBON, 38(11-12), 1703–1711. https://doi.org/10.1016/S0008-6223(99)00291-2

Orlikowski, D., Nardelli, M. B., Bernholc, J., & Roland, C. (2000). Theoretical STM signatures and transport properties of native defects in carbon nanotubes. PHYSICAL REVIEW B, 61(20), 14194–14203. https://doi.org/10.1103/physrevb.61.14194

Roland, C., Bernholc, J., Brabec, C., Nardelli, M. B., & Maiti, A. (2000). Theoretical investigations of carbon nanotube growth. MOLECULAR SIMULATION, Vol. 25, pp. 1–12. https://doi.org/10.1080/08927020008044108

Roland, C., Nardelli, M. B., Guo, H., Mehrez, H., Taylor, J., Wang, J., & Wei, Y. (2000). Theoretical investigations of quantum transport through carbon nanotube devices. Surface Review and Letters, 7(5-6), 637–642. https://doi.org/10.1016/S0218-625X(00)00077-4

Orlikowski, D., Sagui, C., Somoza, A. M., & Roland, C. (2000). Two- and three-dimensional simulations of the phase separation of elastically coherent binary alloys subject to external stresses. PHYSICAL REVIEW B, 62(5), 3160–3168. https://doi.org/10.1103/physrevb.62.3160

Orlikowski, D., Nardelli, M. B., Bernholc, J., & Roland, C. (1999). Ad-dimers on strained carbon nanotubes: A new route for quantum dot formation? PHYSICAL REVIEW LETTERS, 83(20), 4132–4135. https://doi.org/10.1103/PhysRevLett.83.4132

Orlikowski, D., Sagui, C., Somoza, A., & Roland, C. (1999). Large-scale simulations of phase separation of elastically coherent binary alloy systems. PHYSICAL REVIEW B, 59(13), 8646–8659. https://doi.org/10.1103/physrevb.59.8646

Nardelli, M. B., Brabec, C., Maiti, A., Roland, C., & Bernholc, J. (1998). Lip-lip interactions and the growth of multiwalled carbon nanotubes. Physical Review Letters, 80(2), 313–316. https://doi.org/10.1103/physrevlett.80.313

Nardelli, M. B., Roland, C., & Bernholc, J. (1998). Theoretical bounds for multiwalled carbon nanotube growth. CHEMICAL PHYSICS LETTERS, 296(5-6), 471–476. https://doi.org/10.1016/S0009-2614(98)01068-9

Bernholc, J., Brabec, C., Nardelli, M. B., Maiti, A., Roland, C., & Yakobson, B. I. (1998). Theory of growth and mechanical properties of nanotubes. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 67(1), 39–46. https://doi.org/10.1007/s003390050735

Gilmer, G. H., Huang, H. C., & Roland, C. (1998). Thin film deposition: fundamentals and modeling. COMPUTATIONAL MATERIALS SCIENCE, 12(4), 354–380. https://doi.org/10.1016/S0927-0256(98)00022-6

Sagui, C., Orlikowski, D., Somoza, A. M., & Roland, C. (1998). Three-dimensional simulations of Ostwald ripening with elastic effects. PHYSICAL REVIEW E, 58(4), R4092–R4095. https://doi.org/10.1103/physreve.58.r4092

Roland, C. M., Wensell, M. G., Hong, Y., & Tsong, I. S. T. (1997). Control of Si(100) sublimation with dopants. PHYSICAL REVIEW LETTERS, 78(13), 2608–2611. https://doi.org/10.1103/PhysRevLett.78.2608

Bernholc, J., Roland, C., & Yakobson, B. I. (1997). [Review of Nanotubes]. CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 2(6), 706–715. https://doi.org/10.1016/s1359-0286(97)80014-9

Bernholc, J., Briggs, E. L., Sullivan, D. J., Brabec, C. J., Nardelli, M. B., Rapcewicz, K., … Wensell, M. (1997). Real space multigrid methods for large scale electronic structure problems. International Journal of Quantum Chemistry, 65(5), 531–543. https://doi.org/10.1002/(SICI)1097-461X(1997)65:5<531::AID-QUA18>3.0.CO;2-5