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Photo of Ludwik Adamowicz(ludwik)

Ludwik Adamowicz

Professor, Chemistry and Biochemistry-Sci,
Professor, Physics,
Member of the Graduate Faculty,

Chemistry & Biochemistry - Sci
ludwik@arizona.edu
520/621-6607
UAVitae logo
Grant: $760.3K
Dr. Ludwik Adamowicz is currently Professor in the Department of Chemistry and Biochemistry. Dr. Adamowicz has worked with the Department for 26 years in the area of physical chemistry. His research intrests has been focused on the development and application of quantum chemical theoretical methods for more accurate determination of the stationary and dynamic quantum states of molecular systems. The methodological development has comprised theory formulation, computational implementation and application calculations. The considerable recent progress in the computational capabilities of both hardware and software opens a unique opportunity to employ new theoretical techniques to larger polyatomic molecules, leading to more reliable predictions of their properties and structures.Dr. Adamowicz was born in Warsaw, Poland where he lived an conducted his master's studies at Warsaw University. He received his Ph.D at the Institute of Physical Chemistry at the Polish Academy of Sciences. Prior to his appointment with the University of Arizona, Dr. Adamowicz conduced post-doctoral work at Utah State University and the University of Florida before moving to Tucson.
Ludwik Adamowicz experts in condensed matter physics, computational chemistry, inorganic chemistry, chemistry, spectroscopy, theoretical chemistry, physical chemistry, nuclear physics, molecular dynamics, molecular simulation, bioinformatics, computational biology, bioinorganic chemistry, condensed matter theory, numerical analysis, scientific computing, machine learning, cosmology, astrophysics, physics, numerical linear algebra, materials science, molecular spectroscopy, raman spectroscopy, mass spectrometry, dna nanotechnology, organic chemistry, molecular modeling, data mining, information retrieval, quantum information, quantum optics, theoretical physics, atomic physics, particle physics, isotope geochemistry, analytical chemistry, plasma physics, fusion energy, biophysics, infrared spectroscopy, biochemistry, computational materials science, molecular dynamics simulation, nanomaterials, high energy physics, gaussian processes, structural biology, photochemistry, catalysis, carbon nanotubes, quantum mechanics, molecular magnetism, linguistics, syntax, probability theory, stochastic processes, molecular biology, heat transfer, cfd, astronomy, quantum information theory, quantum computing, statistics, mathematical physics, chemical biology, microfluidics, biomems, genomics, econometrics, computational biophysics, chemical physics, nanotechnology, computer vision, computational physics, biomaterials, tissue engineering, regenerative medicine, theoretical nuclear physics, quantum chemistry, quantum field theory, string theory
Courses
Statistical Thermodynamics 
Physical Chemistry 
Introduction to Quantum Chemistry 
Biophysical Chemistry 
Quantum Chemistry 
Recent Grants
Logo of Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation funding agency
2023 $33.4KActive
Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation
Logo of A Multireference Coupled-Cluster Method for Ground and Excited States Calculations of Interstellar Molecules funding agency
2019 $435.0KActive
A Multireference Coupled-Cluster Method for Ground and Excited States Calculations of Interstellar Molecules
Logo of Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation funding agency
2021 $59.8K
Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation
Logo of I-Corps: Highly-Accurate Chemical Simulations For The Energy Storage Industry funding agency
2021 $50.0K
I-Corps: Highly-Accurate Chemical Simulations For The Energy Storage Industry
Logo of Catalyzing New International Collaboration. US-Taiwan Collaboration of Experimental and Theoretical Study of Rovibrational Spectra of Small Hydrogen-containing Molecules and Ions. funding agency
2015 $32.3K
Catalyzing New International Collaboration. US-Taiwan Collaboration of Experimental and Theoretical Study of Rovibrational Spectra of Small Hydrogen-containing Molecules and Ions.
Logo of EAGER: Mattressene - A 3D Carbon Nanostructure Superlattice: Experimental and Theoretical Synthesis and Characterization funding agency
2011 $149.9K
EAGER: Mattressene - A 3D Carbon Nanostructure Superlattice: Experimental and Theoretical Synthesis and Characterization
News
2012H3+: The Molecule that Made the Universe 
2006Biology and Electronics May Soon Meet Inside Your MP3 player 
2003Research Group Will Use Proteins to 'Grow' Microchip Circuits 
Publications (490)
Recent
2014Erratum: Lifetimes of rovibrational levels of HD + (Physical Review A - Atomic, Molecular, and Optical Physics A (2014) 89 (012513)) 
2014Lifetimes of rovibrational levels of HD + 
2014Towards relative populations of non-isomeric metallofullerenes: La@C sub 76 /sub () vs. La sub 2 /sub @C sub 76 /sub (,17490) 
2014Accurate potential energy curve of the LiH sup + /sup molecule calculated with explicitly correlated Gaussian functions 
2014Sm@C sub 74 /sub : Computed relative isomeric populations 
2014Charge asymmetry and relativistic corrections in pure vibrational states of the HD sup + /sup ion 
2014Computations on metallofullerenes derivatized during extraction: La@C sub 80 /sub -C sub 6 /sub H sub 3 /sub Cl sub 2 /sub and La@C sub 82 /sub -C sub 6 /sub H sub 3 /sub Cl sub 2 /sub 
2014Prediction of sup 1 /sup P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians 
2014Charge asymmetry in the rovibrationally excited HD molecule 
2013Molecular relativistic corrections determined in the framework where the born-oppenheimer approximation is not assumed 
2013Stability calculations for Eu@C sub 74 /sub isomers 
2013An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions 
2013Non-Born-Oppenheimer method for direct variational calculations of diatomic first excited rotational states using explicitly correlated all-particle Gaussian functions 
2013Selection of a Gaussian basis set for calculating the Bethe logarithm for the ground state of the hydrogen atom 
2013Conformational composition of neutral leucine. Matrix isolation infrared and ab initio study 
2013Prediction of sup 2 /sup D Rydberg energy levels of sup 6 /sup Li and sup 7 /sup Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions 
2013Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory 
2013An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions 
2013Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron 
2013Charge asymmetry in rovibrationally excited HD sup + /sup determined using explicitly correlated all-particle Gaussian functions 
2013Vibrationally and rotationally nonadiabatic calculations on H sub 3 /sub sup + /sup using coordinate-dependent vibrational and rotational masses 
2013Born-oppenheimer and non-born-oppenheimer, atomic and molecular calculations with explicitly correlated gaussians 
2013Theory and application of explicitly correlated Gaussians 
2013Prediction of 2S Rydberg energy levels of 6Li and 7Li based on quantum-mechanical calculations performed with explicitly correlated Gaussian functions 
2012Progress in calculating the potential energy surface of H sub 3 /sub sup + /sup 
2012Very accurate potential energy curve of the He2+ ion 
2012Very accurate potential energy curve of the He sub 2 /sub sup + /sup ion 
2012UV-induced isomerization of β-alanine isolated in argon matrices 
2012Explicitly correlated Gaussian calculations of the sup 2 /sup P sup o /sup Rydberg spectrum of the lithium atom 
2012Accurate potential energy curves for HeH sup + /sup isotopologues 
2012Precision measurements and computations of transition energies in rotationally cold triatomic hydrogen ions up to the midvisible spectral range 
2012Stability computations for isomers of La@C sub n /sub (n = 72, 74, 76) 
2012Assessment of the accuracy the experimental energies of the sup 1 /sup P sup o /sup 1s sup 2 /sup 2s6p and 1s sup 2 /sup 2s7p states of sup 9 /sup Be based on variational calculations with explicitly correlated Gaussians 
2012Calibration-quality adiabatic potential energy surfaces for H sub 3 /sub sup + /sup and its isotopologues 
2012Noncovalent interaction of methylene blue with carbon nanotubes: Theoretical and mass spectrometry characterization 
2012Accurate potential energy curves for HeH+ isotopologues 
2012Tautomeric transitions of isocytosine isolated in argon and neon matrices induced by UV irradiation 
2012Explicitly correlated gaussian calculations of the 2D Rydberg states of the boron atom 
2012Explicitly correlated Gaussian calculations of the sup 2 /sup D Rydberg states of the boron atom 
2011Computed stabilities in metallofullerene series: Al@C sub 82 /sub , Sc@C sub 82 /sub , Y@C sub 82 /sub , and La@C sub 82 /sub 
2011Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D sub 2 /sub with including relativistic corrections 
2011State-specific multireference coupled-cluster theory of molecular electronic excited states 
2011Calculated relative yields for Sc sub 2 /sub S@C sub 82 /sub and Y sub 2 /sub S@C sub 82 /sub 
2011Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom 
20111D states of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions 
2011Accurate variational calculations of the ground sup 2 /sup P sup o /sup (1s sup 2 /sup 2s sup 2 /sup 2p) and excited sup 2 /sup S(1s sup 2 /sup 2s2p sup 2 /sup ) and sup 2 /sup P sup o /sup (1s sup 2 /sup 2s sup 2 /sup 3p) states of singly ionized carbon atom 
2011Noncovalent interaction of single-walled carbon nanotubes with 1-pyrenebutanoic acid succinimide ester and glucoseoxidase 
2011Lower Rydberg 2D states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions 
2011Exponentially and pre-exponentially correlated Gaussians for atomic quantum calculations 
2011Calculations of metallofullerene yields 
2011Refinement of the experimental energy levels of higher 2D Rydberg states of the lithium atom with very accurate quantum mechanical calculations 
2011Very accurate potential energy curve of the LiH molecule 
2011Vibrational transitions of the sup 7 /sup LiH sup + /sup ion calculated without the Born-Oppenheimer approximation and with leading relativistic corrections 
2011An algorithm for calculating atomic D states with explicitly correlated gaussian functions 
2011Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections 
2010A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method 
2010Determination of deuteron quadrupole moment from calculations of the electric field gradient in D2 and HD 
2010Accurate one-dimensional potential energy curve of the linear (H sub 2 /sub ) sub 2 /sub cluster 
2010Analytical energy gradient in variational calculations of the two lowest P3 states of the carbon atom with explicitly correlated Gaussian basis functions 
2010Modeling hole transport in Wet and dry DNA 
2010Isotope shifts of the three lowest S1 states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections 
2010Accurate one-dimensional potential energy curve of the linear (H2)2 cluster 
2010Lower vibrational transitions of the sup 3 /sup He sup 4 /sup He sup + /sup ion calculated without the Born-Oppenheimer approximation and with leading relativistic corrections 
2010Competition between counterions and active protein sites to bind bisquaternary ammonium groups. A combined mass spectrometry and quantum chemistry model study 
2010Isotope shifts of the 1s22s2(1S0) → 1s22p2(1S0) transition in the doubly ionized carbon ion C sup 2+ /sup 
2010Optimized virtual orbital space (OVOS) in coupled-cluster calculations 
2010Accurate non-Born-Oppenheimer calculations of the lowest vibrational energies of D sub 2 /sub and T sub 2 /sub with including relativistic corrections 
2010Raman spectroscopy and theoretical characterization of nanohybrids of porphyrins with carbon nanotubes 
2009Rotational states of dipole-bound anions of hydrogen cyanide 
2009How to calculate H sub 3 /sub better 
2009Fundamental vibrational transitions of the H3 e H4 e+ and L7 iH+ ions calculated without assuming the Born-Oppenheimer approximation and with including leading relativistic corrections 
2009Non-adiabatic corrections to the energies of the pure vibrational states of H sub 2 /sub 
2009High-accuracy calculations of the ground, 1 1A1', and the 2 1A1', 2 3A1', and 1 1E' excited states of H3+ 
2009High-accuracy calculations of the ground, 1 sup 1 /sup A sub 1 /sub ′, and the 2 sup 1 /sup A sub 1 /sub ′,2 sup 3 /sup A sub 1 /sub ′, and 1 sup 1 /sup E′, excited states of H sub 3 /sub sup + /sup 
2009New more accurate calculations of the ground state potential energy surface of H sub 3 /sub sup + /sup 
2009Five lowest S1 states of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections 
2009Calculations of low-lying P1 states of the beryllium atom 
2009Isotope shift in the electron affinity of lithium 
2009Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives 
2009Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions 
2009Raman spectroscopy study and first-principles calculations of the interaction between nucleic acid bases and carbon nanotubes 
2009Non-Born-Oppenheimer calculations of the BH molecule 
2009Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space 
2009New more accurate calculations of the ground state potential energy surface of H(3) (+) 
2009Charge asymmetry in pure vibrational states of the HD molecule 
2009Dipole polarizabilities and hyperpolarizabilities of the small conjugated systems in the π-electron coupled cluster theory 
2009How to calculate H3 better 
2009Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections 
2008Accuracy limits on the description of the lowest S excitation in the Li atom using explicitly correlated Gaussian basis functions 
2008MPWB1K calculations of stepwise encapsulations: Li sub x /sub @C sub 60 /sub 
2008Pre-resonance Raman and IR absorption spectroscopy of imidazophenazine and its derivatives: Experimental and ab initio study 
2008SWNT-DNA and SWNT-polyC hybrids: AFM study and computer modeling 
2008Li sub x /sub @C sub 60 /sub : Calculations of the encapsulation energetics and thermodynamics 
2008Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H(2) 
2008Accurate Born-Oppenheimer calculations of the low-lying c sup 3 /sup ∑ sub g /sub sup + /sup and a sup 3 /sup ∑ sub u /sub sup + /sup excited states of helium dimer 
2008Altering the orientation of proteins on self-assembled monolayers: A computational study 
2008Computations on three isomers of La@C sub 74 /sub 
2008A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states 
2008Three lowest S states of B9 e+ calculated with including nuclear motion and relativistic and QED corrections 
2008The hydroxyacetone (CH sub 3 /sub COCH sub 2 /sub (OH)) torsional potential and isomerization: A theoretical study 
2008Stacking interaction of cytosine with carbon nanotubes: MP2, DFT and Raman spectroscopy study 
2008Stabilities of fullerenes: Illustration on C sub 80 /sub 
2008Complete I 2 relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of HeH+ 
2008Erratum to Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers [Chem. Phys. 332 (2007) 152-161] (DOI:10.1016/j.chemphys.2006.10.026) 
2008Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1 
2008Computational screening of metallofullerenes for nanoscience: Sr@C74 
2007QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors 
2007Electron Attachment to DNA Base Complexes 
2007Electron affinities, gas phase acidities, and potential energy curves: Benzene 
2007Formation of glyoxal in hydroxyacetaldehyde and glycine nonenzymatic browning Maillard reaction: A computational study 
2007A molecular dynamics calculations of hole transfer rates in DNA strands 
2007Relativistic corrections to the ground-state energy of the positronium molecule 
2007Hydration of excess electrons trapped in charge pockets on molecular surfaces 
2007Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers 
2007State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: Dissociation of the N2 molecule 
2007Functionalization of carbon nanocones by free radicals: A theoretical study 
2007Computational study of molecular properties of aggregates of C sub 60 /sub and (16, 0) zigzag nanotube 
2007Nanoscale molecular surface electron attachment 
2007Relative stabilities of Cisomers 
2007Relativistic corrections to the non-Born-Oppenheimer energies of the lowest singlet Rydberg states of He3 and He4 
2007Computations of production yields for Ba@C74 and Yb@C74 
2007Theoretical modeling of the nonenzymatic solvolysis of CMP-NeuAc in an acidic environment 
2007Computed structures and relative stabilities of Be@C sub 74 /sub 
2007Lowest excitation energy of Be9 
2007Computing relative stabilities of metallofullerenes by Gibbs energy treatments 
2007The water mediated ring closing in the formose reaction 
2007Calculations on endohedral C sub 74 /sub complexes 
2007Noncovalent complexes of tetramethylammonium with chlorine anion and 2,5-dihydroxybenzoic acid as models of the interaction of quaternary ammonium biologically active compounds with their molecular targets: A theoretical study 
2007Theoretical, empirical and experimental electron affinities of SF sub 6 /sub : solving the density functional enigma 
2007Sugar synthesis from a gas-phase formose reaction 
2007Fullerene as an electron buffer: Charge transfer in Li@C sub 60 /sub 
2007Ionization potential of Be9 calculated including nuclear motion and relativistic corrections 
2007Improved calculations of the lowest vibrational transitions in He H+ 
2007Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation 
2007Lowest vibrational states of He4 He+3: Non-Born-Oppenheimer calculations 
2007Non-born-oppenheimer calculations of the ground state of H sub 3 /sub 
2007Electron affinity of (7)Li calculated with the inclusion of nuclear motion and relativistic corrections 
2007Stabilization of an excess electron on molecular surfaces by a pair of water molecules 
2006Convergence of experiment and theory on the pure vibrational spectrum of HeH+ 
2006Prediction of gas chromatographic retention indices of benzene dicarboxylic diesters using novel topological indices 
2006Nonrelativistic variational calculations of the positronium molecule and the positronium hydride 
2006Potential energy surface of the electron excited states in the state-specific multi-reference coupled cluster theory. Hydrogen fluoride dissociation 
2006Dissociation of the fluorine molecule: CASCCSD method and other many-particle models 
2006The uracil dimer and trimer covalent anions: An ab initio study 
2006Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters 
2006Excited electronic states and relative stabilities of C sub 80 /sub isomers 
2006Molecular dynamics studies of protein-fragment models encapsulated into carbon nanotubes 
2006Trapping excess electrons in molecular charge pockets on surfaces 
2006Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference 
2006IR spectra of photopolymerized C sub 60 /sub films. Experimental and density functional theory study 
2006Conformational topology of ribose: A computational study 
2006Non-Born-Oppenheimer variational calculation of the ground-state vibrational spectrum of LiH sup + /sup 
2006The electron bonded cytosine-guanine complex 
2006H-bonded complexes of 2-aminopyrimidine-parabenzoquinone in an argon matrix 
2006Multireference state-specific coupled cluster approach with the CAS reference: Inserting Be into H sub 2 /sub 
2006Evaluation of the reduction of imidazophenazine dye derivatives under fast-atom-bombardment mass-spectrometric conditions 
2006Non-Born-Oppenheimer variational calculation of the ground-state vibrational spectrum of LiH+ 
2006Elastic and electronic properties of BeB sub 2 /sub in comparison to superconducting MgB sub 2 /sub and NbB sub 2 /sub 
2006Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H sub 2 /sub 
2006Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations 
2005Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH sup + /sup 
2005Modeling tubulin at interfaces. Immobilization of microtubules on self-assembled monolayers 
2005Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference 
2005Non-Born-Oppenheimer variational calculations of HT+ bound states with zero angular momentum 
2005Isotope effects in dipole-bound anions of acetone 
2005Integrals for non-Born-Oppenheimer calculations of molecules with three nuclei 
2005Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation 
2005Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD sup + /sup 
2005Vibrational spectroscopy of hydroxy-heterobiaryls. IR-active modes of [2,2′-bipyridyl]-3,3′-diol 
2005Non-born-oppenheimer variational calculations of atoms and molecules with explicitly correlated Gaussian basis functions 
2005Computational model of hole transport in DNA 
2005Stabilization of the adenine covalent anion by micro-hydration: Theoretical study 
2005New indices for describing the multi-configurational nature of the coupled cluster wave function 
2005Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH+ 
2005Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+ 
2005Computed structure and energetics of La@C sub 60 /sub 
2005Gibbs energy-based treatment of metallofullerenes: Ca@C sub 72 /sub , Ca@C sub 74 /sub , Ca@C sub 82 /sub , and La@C sub 82 /sub 
2005Charge asymmetry in HD+ 
2005Non-Born-Oppenheimer variational calculations of HT sup + /sup bound states with zero angular momentum 
2005Charge asymmetry in HD sup + /sup 
2005An accurate non-Born-Oppenheimer calculation of the first purely vibrational transition in LiH molecule 
2005S sub 0 /sub and S sub 1 /sub spectroscopy of jet cooled 9-cyano-10-methylanthracene: The methyl group as a molecular rotor 
2005Computing fullerene encapsulation of non-metallic molecules: N sub 2 /sub @C sub 60 /sub and NH sub 3 /sub @C sub 60 /sub 
2004Electronic excited states and stabilities of fullerenes: Isomers of C sub 78 /sub and Mg@C sub 72 /sub 
2004An excess electron trapped in molecular tweezers: Ab initio study 
2004Non-Born-Oppenheimer study of positronic molecular systems: e sup + /sup LiH 
2004Computations of the catalytic effects in the Stone-Wales fullerene isomerizations: N and CN agents 
2004Computations on C sub 84 /sub O: Thermodynamic, kinetic and photochemical stability 
2004Molecular structure in non-Born-Oppenheimer quantum mechanics 
2004Spectroscopic studies of proton transfer in hydrogen bonding: Adenine complexed to HCl 
2004Stabilization of an excess electron on uracil by water. Ab initio study 
2004Computing enthalpy-entropy interplay for isomeric fullerenes 
2004Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N sub 2 /sub ) 
2004Stabilization of an excess electron on uracil by a pair of HF molecules: Ab initio study 
2004Non-Born-Oppenheimer study of positronic molecular systems: e(+)LiH 
2004Nonrelativistic molecular quantum mechanics without approximations: electron affinities of LiH and LiD 
2004An ab initio theoretical prediction: An antiaromatic ring π-dihydrogen bond accompanied by two secondary interactions in a wheel with a pair of pedals shaped complex FH⋯C sub 4 /sub H sub 4 /sub ⋯HF 
2003Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes 
2003Non-Born-Oppenheimer calculations of atoms and molecules 
2003Quantum-chemical calculations of model systems of interest in fullerene-based superconductivity 
2003Matrix-isolation FT-IR studies and theoretical calculations of the vibrational properties of 4-methyl-2′-hydroxy-4′-ethyloxyazobenzene 
2003Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes 
2003Conformational behavior of cyanoacetic acid: A combined matrix isolation fourier transform infrared spectroscopy and theoretical study 
2003Uracil-adenine dimer connected by an excess electron 
2003Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states 
2003Two isomers of C sub 60 /sub F sub 48 /sub : Computed inter-isomeric equilibrium 
2003Erratum: Structure of hexa-sulfobutyl fullerenes - A computational study (Fullerenes, Nanotubes, and Carbon Nanostructures (2002) 10:4 (363-372)) 
2003An excess electron trapped between thymine and adenine. Ab initio study 
2003Combined matrix-isolation FT-IR and theoretical study of the intrinsic tautometric, vibrational, and H-bonding properties of N4-methoxycytosine 
2003An excess electron connects uracil to glycine: Ab-initio study 
2003Isomerism of the anion of the indole-water dimer. Ab initio study 
2003Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD 
2003Correlations between experimental matrix-isolation FT-IR and DFT(B3LYP) calculated data for isolated 1:1 H-bonded complexes of water and pyridine or imidazole derivatives 
2003Quantum-chemical model evaluations of thermodynamics and kinetics of oxygen atom additions to narrow nanotubes 
2003Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H sub 2 /sub without use the Born-Oppenheimer approximation 
2003Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes 
2003Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT 
2002Normal mode analysis of the vibrational spectrum of tropolone - A molecule with seven-membered ring 
2002Nonadiabatic calculations of the dipole moments of LiH and LiD 
2002Alternative multi-reference state-specific coupled cluster wave functions 
2002Non-Born-Oppenheimer isotope effects on the polarizabilities of H2 
2002Matrix-isolation FT-IR study and theoretical calculations of the hydrogen-bond interaction of hypoxanthine with H sub 2 /sub O 
2002Non-Born-Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions 
2002Tautomery and H-bonding characteristics of 2-aminopurine: A combined experimental and theoretical study 
2002Modeling of recognition sites of nucleic acid bases and amide side chains of amino acids. Combination of experimental and theoretical approaches 
2002Two uracil molecules connected by an excess electron 
2002Anion-aromatic molecule complex. Ab initio study of the benzene·O sub 2 /sub anion 
2002Mass spectrometric and ab initio study of the interaction between 9-methylguanine and amino acid amide group 
2002Non-born-oppenheimer isotope effects on the polarizabilities of H sub 2 /sub 
2002An excess electron suspended between two polar molecules. Ab initio study of uracil · H sub 2 /sub O and uracil · HF anions 
2002Interaction of the uracil dipole-bound electron with noble gas atoms 
2002Cluster size effects upon stability of adenine-methanolanions. Theoretical study 
2002Solvated electrons in very small clusters of polar molecules: (HF) sub 3 /sub sup - /sup 
2002Structure of hexa-sulfobutyl fullerenes: A computational study 
2001IR spectral and theoretical characterization of intramolecular hydrogen bonds closing five-membered rings 
2001Dipole-bound anion of 1,3-butanediol. Ab initio and Rydberg electron transfer spectroscopy study 
2001Computing the relative gas-phase populations of C sub 60 /sub and C sub 70 /sub : Beyond the traditional ΔH sub f,298 /sub sup o /sup scale 
2001Computations of hexa-nitrated and hexa-anilinated fullerenes 
2001A dynamic model for electron transport in DNA 
2001Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians 
2001Dipole-bound anions to adenine-imidazole complex. Ab initio study 
2001Non-Born-Oppenheimer calculations on the LiH molecule with explicitly correlated Gaussian functions 
2001Anions of the hydrogen-bonded guanine-cytosine dimer - Theoretical study 
2001Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians 
2001Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations 
2001Combined FTIR matrix isolation and Ab initio studies of pyruvic acid: Proof for existence of the second conformer 
2001Dipole-bound anions of adenine-water clusters. ab initio study 
2001Conformers of nonionized proline. matrix-isolation infrared and post-hartree - fock ab initio study 
2001Anions of the hydrogen-bonded thymine dimer: Ab initio study 
2001Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine 
2001Infrared spectra of syn and anti isomers of benzaldoxime and pyridine-4-aldoxime: An experimental matrix isolation and theoretical density functional theory study 
2000New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states 
2000Isomerism of the covalent anion of the dimer of uracil and 1-methyl-cytosine: Ab initio study 
2000Structures and electron affinities of indole-(water) sub N /sub clusters 
2000Metal-coated fullerenes C sub 60 /sub M sub n /sub : calculations for M = Be, Mg, Al and n = 12, 20, 32 
2000New approach to the state-specific multireference coupled-cluster formalism 
2000Density Functional Theory Study of the Hydrogen-Bonded Pyridine - H sub 2 /sub O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data 
2000Theoretical Characterization of Intramolecular Proton Transfer in the Ground and the Lowest-Lying Triplet Excited States of 1-Amino-3-Propenal: A Methodological Comparison 
2000Combined mass spectrometric and Ab initio study of the point contacts between 9-methyladenine and the amide group 
2000Computations of metal-covered C sub 60 /sub and C sub 70 /sub 
2000Cytosine anions: Ab initio study 
2000High accuracy non-Born-Oppenheimer calculations for the isotopomers of the hydrogen molecule with explicitly correlated Gaussian functions 
2000Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia 
2000Theoretical calculations and matrix-isolation FT-IR studies of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 7. 2-Hydroxypyridine/2-oxopyridine complexes with H sub 2 /sub O 
2000Hybrid density functionals and ab initio studies of 2-pyridone-H sub 2 /sub O and 2-pyridone-(H sub 2 /sub O) sub 2 /sub 
2000Cyclic and linear structures of C sub 13 /sub : a computational study 
2000Covalent anion of the canonical adenine - Thymine base pair. Ab initio study 
2000CASCCD: coupled-cluster method with double excitations and the CAS reference 
2000DFT/B3-LYP study of the hydrogen-bonding cooperativity: Application to (2-pyridone) sub 2 /sub , 2-pyridone- H sub 2 /sub O , 2-pyridone- CH sub 3 /sub OH and 2-pyridone- CH sub 3 /sub OCH sub 3 /sub 
1999Ab initio theoretical study of dipole-bound anions of molecular complexes (HF)(n)/ sup - /sup , n = 5-9 
1999P-quinone dimers: H-bonding vs stacked interaction. Matrix-isolation infrared and ab initio study 
1999Raman and IR spectroscopy investigations of double tungstates 
1999Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil 
1999Computational and matrix-isolation FT-IR study of the tautomeric and vibrational properties of methylated guanines 
1999Passing dynamic objects by reference in Fortran 90: Application to time-dependent quantum chemistry 
1999Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study 
1999Vibrational spectroscopy of glutethimide - From isolated molecule to solid state 
1999Beyond the born-oppenheimer approximation 
1999A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces 
1999Structure and energy of nucleic acid base-amino acid complexes: 1. 1- methyl-uracil-acrylamide 
1999Theoretical density functional and ab initio computational study of different types of hydrogen-bonding 
1999Structures and interaction energies of nucleic acid base-amino acid complexes. Methylcytosines-acrylamide model 
1999A correlated basis set for nonadiabatic energy calculations on diatomic molecules 
1999Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study 
1999Ab initio theoretical study of dipole-bound anions of molecular complexes: Formaldehyde dimer anion 
1999Improved nonadiabatic ground-state energy upper bound for dihydrogen 
1999Experimental and ab initio theoretical studies of electron binding to formamide, N-methylformamide, and N,N-dimethylformamide 
1999Ab initio theoretical study of dipole-bound anions of molecular complexes: Water pentamer anions 
1999Correlations between ab initio and experimental data for isolated 1:1 hydrogen-bonded complexes of pyridine and imidazole derivatives with water 
1999Matrix-isolation FT-IR studies and theoretical calculations of different types of hydrogen-bonding: 2-hydroxypyridine/2-oxopyridine complexed with HCl 
1999Density functional theory and ab-initio computational study of the 2- hydroxypyridine/2-pyridone system: A comparison with FT-IR data from matrix isolation experiments 
1998Crystal structures of 5-fluoro-dUrd and its 2 and/or 4-thio analogues: Models of substituted dUMP pyrimidine ring interacting with thymidylate synthase 
1998Matrix-isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 6. Experimental observation of a water-induced tautomeric shift for 2-hydroxypyrimidine and 5-bromo-2-hydroxypyrimidine 
1998Theoretical study of the O-H stretching band in 3-hydroxy-2-methyl-4-pyrone 
1998Ab initio theoretical study of dipole-bound anions of molecular complexes: Water tetramer anions 
1998The state-selective coupled cluster method for quasi-degenerate electronic states 
1998Ab initio theoretical study of dipole-bound anions of molecular complexes. [H sub 2 /sub O ⋯ HCN] sup - /sup and [HCN ⋯ H sub 2 /sub O] sup - /sup anions 
1998GIAO-CHF and experimental study of the substituent effects on sup 13 /sup C magnetic shielding in benzene derivatives 
1998Theoretical density functional and ab initio computational study of the tautomeric, vibrational and H-bond properties of 1,7-di-CH sub 3 /sub -guanine: A comparison with FT-IR data from matrix isolation experiments 
1998Matrix-isolation infrared and theoretical studies of the glycine conformers 
1998Ab initio theoretical study of dipole-bound anions of molecular complexes. Water molecule inhibits or enhances electron affinity of N-methylaminoadenine 
1998An ab initio study of the isomerization of Mg- and Ca-pyrophosphates 
1998Theoretical ab initio study of O-H vibrational band in gas-phase glycine conformers 
1998Neutral and negatively-charged formamide, N-methylformamide and dimethylformamide clusters 
1998Modeling of reaction steps relevant to deoxyuridylate (dUMP) enzymatic methylation and thymidylate synthase mechanism-based inhibition 
1998Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study 
1998Ab initio theoretical study of dipole-bound anions of molecular complexes. Anions of H-bonded hydrogen cyanide polymers 
1998Matrix-isolation FT-IR studies and theoretical calculations of hydrogen-bonded complexes of molecules modeling adenine tautomers. 1. H-bonding of benzimidazoles with H sub 2 /sub O in ar matrices 
1998Out-of-plane vibrations of NH sub 2 /sub in 2-aminopyrimidine and formamide 
1998Conformational behavior of α-alanine. Matrix-isolation infrared and theoretical DFT and ab initio study 
1998Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes 
1997Vibrational spectroscopy of hydroxy-heterobiaryls. Low frequency modes of 2-(2-hydroxyphenyl)-3-pyridynol 
1997H-bonded and stacked dimers of pyrimidine and p-benzoquinone. A combined matrix isolation infrared and theoretical ab initio study 
1997An analytical solution of isotopomeric enumerations for C(2v) cyclic odd-numbered carbon clusters C(n) 
1997Combined matrix-isolation FT-IR and ab-initio 6-31++G** studies on tautomeric properties of nucleic acid bases and simpler model molecules 
1997Search for stable anions of uracil-water clusters. Ab initio theoretical studies 
1997A new N-body potential and basis set for adiabatic and non-adiabatic variational energy calculations 
1997Matrix-isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 4. H-bonded complexes of 1-methyl-2-pyrimidone and N,N-1-trimethylcytosine with water 
1997Dipole-bound anion of hydrogen fluoride dimer: Theoretical ab initio study 
1997Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals 
1997Methylation reduces electron affinity of Uracil. Ab initio theoretical study 
1997Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases 
1997C sub 80 /sub , C sub 86 /sub , C sub 88 /sub : Semiempirical and ab initio SCF calculations 
1997Competition between H-bonded and stacked dimers of pyrimidine: IR and theoretical ab-initio study 
1997Ab initio theoretical study of dipole-bound anions of molecular complexes: (HF) sub 3 /sub sup - /sup and (HF) sub 4 /sub sup - /sup anions 
1997Molecular structure and infrared spectra of 3,4-dihydroxy-3-cyclobutene-1,2-dione; experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study 
1997Electron affinity of hydrogen, deuterium, and tritium: A nonadiabatic variational calculation using explicitly correlated Gaussian basis functions 
1997Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion 
1997Matrix-isolation FTIR studies and theoretical calculations of hydrogen-bonded complexes of imidazole. A comparison between experimental results and different calculation methods 
1996Matrix-isolation FT-IR and ab initio 6-31 + + G** study of 1-CH sub 3 /sub -adenine tautomerism 
1996Infrared spectra of 6-azathiouracils: An experimental matrix isolation and theoretical ab initio SCF/6-311G study 
1996An ab initio study of the potential energy surface in the S sup 1 /sup state of 2-hydroxypyridine 
1996Multiple site proton affinities of methylated nucleic acid bases 
1996Lifetime of positronium molecule. study with boys' explicitly correlated gaussians 
1996Dipole-bound anions of ethylene glycol dimers. Theoretical ab initio study 
1996Matrix-isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 5. 1-CH sub 3 /sub -cytosine complexes with H sub 2 /sub O in Ar matrices 
1996Water molecule enhances dipole-bound electron affinity of 1-methyl-cytosine 
1996Muitireference self-consistent size-extensive state-selective configuration interaction 
1996Dipole-bound electron attachment to uracil-water complexes. Theoretical ab Initio study 
1996Double-proton-transfer in [2,2′-bipyridine]-3,3′-diol: An ab initio study 
1996State-selective multireference coupled-cluster theory: In pursuit of property calculation 
1996A general bridge between configuration interaction and coupled-cluster methods: A multistate solution 
1996Photophysics of 2-hydroxypyridine: An ab Initio study 
1995Theoretical investigations of proton transfer reactions in a hydrogen bonded complex of cytosine with water 
1995Dipole-bound excess-electron states of adenine tautomers. A theoretical ab initio study 
1995Use of recursively generated intermediates in state selective multireference coupled-cluster method: A numerical example 
1995Anharmonic contributions to the inversion vibration in 2-aminopyrimidine 
1995The structure of the CF sub 4 /sub sup - /sup anion and the electron affinity of the CF sub 4 /sub molecule 
1995The valence and dipole-bound states of the cyanomethide ion, CH sub 2 /sub CN sup - /sup 
1995Tautomerism, phototautomerism and infrared spectra of matrix-isolated 2-quinolinethione 
1995Matrix-isolation FT-IR studies and ab-initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 3. Complexes of 4-hydroxypyridine and 3-hydroxypyridine with H sub 2 /sub O in Ar matrices 
1995Smaller carbon clusters: linear, cyclic, polyhedral 
1995Matrix-isolation FT-IR studies and ab-initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 2. 4-Aminopyridine and 4-aminopyrimidine complexes with H sub 2 /sub O in Ar matrices 
1995Breaking bonds with the state-selective multireference coupled-cluster method employing the single-reference formalism 
1995Fullerene neighbours 
1995Theoretical investigations of the proton transfer reaction in the hydrogen-bonded complex of 2-pyrimidinone with water 
1995Theoretical investigations of the proton transfer reaction in hydrogen-bonded complexes of cytosine with HNO 
1995Comparison of ab initio HF/6-31G sup ** /sup , HF/6-31 + + G sup ** /sup and MP2/6-31G sup ** /sup calculated infrared spectra of 4(3H)-pyrimidinone and 4-hydroxypyrimidine with matrix isolation spectra 
1995A theoretical study on the structure of acetonitrile (CH sub 3 /sub CN) and its anion CH sub 3 /sub CN sup - /sup 
1995Improved computational strategy for the state-selective coupled-cluster theory with semi-internal triexcited clusters: Potential energy surface of the HF molecule 
1995State-selective multi-reference coupled-cluster theory employing the single-reference formalism: Application to an excited state of H sub 8 /sub 
1995Synthesis, photophysics and theoretical ab initio calculations of a bizwitterionic compound modeling the phototautomer of bipyridyl-diol 
1995Relationship between the dipole moments and the electron affinities for some polar organic molecules 
1995Electronic and geometrical structure of dipole-bound anions formed by polar molecules 
1995Theoretical investigations of the excited-state intramolecular proton transfer reaction in N-substituted-3-hydroxypyridinones 
1995Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons 
1994Matrix isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 1. Pyridine and pyrimidine complexes with H sub 2 /sub O in Ar matrices 
1994Solving the single-reference coupled-cluster equations involving highly excited clusters in quasidegenerate situations 
1994Infrared spectra and tautomerism of isocytosine; an ab initio and matrix isolation study 
1994The role of hydration in the hydrolysis of pyrophosphate. A Monte Carlo simulation with polarizable-type interaction potentials 
1994Complexes of 4-aminopyrimidine and 4-hydroxypyrimidine with water: computed relative thermodynamic stabilities 
1994Proton-transferring systems studied by vibrational spectroscopy and theoretical ab initio calculations. The S sub 0 /sub and T sub 1 /sub states of [2,2′-bipyridine]-3,3′-diol 
1994State-selective multireference coupled-cluster theory employing the single-reference formalism: Implementation and application to the H sub 8 /sub model system 
1994Inversion of the C sub 8 /sub non-planar ring 
1994AM1 Computations of C sub 60 /sub O sub 2 /sub 
1994Can electron attachment alter tautomeric equilibrium of guanine? Theoretical ab initio study 
1994Theoretical ab initio calculations of the electron affinity of thymine 
1994The electronic and geometrical structure of aluminum fluoride anions AlF sub n /sub sup - /sup , n=1-4, and electron affinity of their neutral parents 
1994C sub 61 /sub H sub 2 /sub fulleroid: AM1 computational study 
1994Ab initio calculations of IR spectra in identification of products of matrix isolation photochemistry: Dewar form of 4( 3H)-pyrimidinone 
1994Combined matrix-isolation FT-IR and ab initio 6-31++G** study of H-bonded complexes between water and molecules modelling cytosine or isocytosine 
1994State-selective multi-reference coupled-cluster theory using multi-configuration self-consistent-field orbitals. A model study on H sub 8 /sub 
1994AM1 computed relative equilibrium populations of the ( 5 6) and ( 5 6) methanobuckminsterfullerenes C sub 61 /sub H sub 2 /sub 
1993Electron attachment to uracil. Theoretical ab initio study 
1993Structure and conformation of N sup 4 /sup -hydroxycytosine and N sup 4 /sup -hydroxy-5-fluorocytosine. A theoretical ab initio study 
1993Two maxima dependencies of isomerism contribution to heat capacity of N sub 2 /sub O-HCN CO-C sub 2 /sub H sub 2 /sub systems in low temperature region 
1993Theoretical and matrix-isolation experimental studies on 2-thiocytosine and 5-fluoro-2-thiocytosine 
1993Microwave measurements and ab initio dynamics of the large amplitude ring puckering motion in 2-sulpholene 
1993MNDO study of charged complexes of dodecahedron-shaped C sub 20 /sub with Li 
1993The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water 
1993Complexes of 2-aminopyrimidine, 2-hydroxypyrimidine and their tautomers with water. Relative thermodynamic stabilities 
1993Classification of 486 isomerizations among 72 sup 12 /sup C/ sup 13 /sup C isotopomers of cyclic C sub 7 /sub 
1993Nonadiabatic variational calculations for the ground state of the positronium molecule 
1993Equivalent quantum approach to nuclei and electrons in molecules 
1993A computational study of the ozone dimer 
1993A state-selective multireference coupled-cluster theory employing the single-reference formalism 
1993Infrared spectra of 2-thiocytosine and 5-fluoro-2-thiocytosine; experimental and ab initio studies 
1993Mechanism of thymidylate synthase inhibition by N sup 4 /sup -hydroxy-(N sup 4 /sup -hydroxy- 5-fluoro)-dCMP in view of the structure and conformation of N sup 4 /sup -hydroxy- (N sup 4 /sup -hydroxy-5-fluoro)-cytosine calculated by the AB initio quantum mechanical methods 
1993Multireference coupled cluster method for electronic structure of molecules 
1993A classification of 200 isomerizations among 51 isotopomers of C sub 8 /sub (D sub 2d /sub ) 
1993Why computed entropies of quasi-linear species are sometimes random? 
1992Newton-Raphson optimization of the many-body nonadiabatic wave function expressed in terms of explicitly correlated Gaussian functions 
1992Implementation of analytical first derivatives for evaluation of the many-body nonadiabatic wave function with explicitly correlated Gaussian functions 
1992C sub 2 /sub H sub 2 /sub CO complex. Ab initio calculations with the coupled-cluster method and first-order correlation orbitals 
1992Relation between structure and tautomerism in diazinones and diazinethiones. An experimental matrix isolation and theoretical ab initio study 
1992A computational response to the C sub 7 /sub experimental challenge: low-energy C sub 2v /sub isomer 
1992On the relative stabilities of dodecahedron-shaped and bowl-shaped structures of C sub 20 /sub 
1992Theoretical interpretation of the gas phase equilibrium of 2-hydroxypyridine/2(1H)-pyridinone 
1992Stable and metastable states of the Si sup - /sup sub 5 /sub anion. Theoretical study 
1992Converging the single-reference coupled-cluster equations 
1992Matrix isolation IR spectroscopy of tautomeric systems and its theoretical interpretation. 2-Hydroxypyridine/2(1H )-pyridinone 
1992Fullerene C sub 50 /sub isomers: Temperature-induced interchange of relative stabilities 
1992Numerical Hartree-Fock characterization of the metastable u4 state of the Ne2- ion 
1992NNO-HCN complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals 
1992The implementation of the multireference coupled-cluster method based on the single-reference formalism 
1992N sub 2 /sub O-HCN and CO-C sub 2 /sub H sub 2 /sub : two associating systems with remarkable low-temperature relative-stability interchanges 
1992The infrared spectra of matrix isolated uracil and thymine: An assignment based on new theoretical calculations 
1992Dimerization in the pyridone/hydroxypyridine tautomeric systems: relative stabilities of the dimers in the 2-pyridone/2-hydroxypyridine and in the 4-pyridone/4-hydroxypyridine systems 
1991On the thermodynamic consequences of the threefold isomerism in the LiCN system 
1991Theoretical study of doubly charged negative ions of elemental clusters. Stability of C sub 8 /sub sup 2- /sup 
1991Metastable He2- ions formed by two-electron attachment to the excited He2+ g+2 (1g22g1) core 
1991Electron affinities of small linear carbon clusters. Coupled cluster calculations with first-order correlation orbitals 
1991Theoretical and matrix-isolation experimental study of the infrared spectra of 5-azauracil and 6-azauracil 
1991Theoretical and infrared matrix isolation study of 4(3H)-pyrimidinethione and 3(2H)-pyridazinethione. Tautomerism and phototautomerism 
1991The correlated molecular electrostatic potential and electric field of 2 (1H)-pyrimidone and 2-hydroxypyrimidine 
1991Beryllium atom reinvestigated: A comparison between theory and experiment 
1991An effective method for generating nonadiabatic many-body wave function using explicitly correlated Gaussian-type functions 
1991Microwave measurements and theoretical calculations on the structures of NNO-HCl complexes 
1991Metastable optical excitations of linear C sup - /sup sub 5 /sub 
1991Theoretical vibrations of carbon chains C sub 3 /sub , C sub 4 /sub , C sub 5 /sub , C sub 6 /sub , C sub 7 /sub , C sub 8 /sub , and C sub 9 /sub 
1991Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system: thermodynamically consistent treatment 
1991Theoretical study of optical excitations of linear C sub 4 /sub sup - /sup 
1991NNOHCl complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals 
1991Numerical Hartree-Fock study on the Rydberg-like excitations of He sup - /sup sub 2 /sub 
1991Theoretical studies on transannular S⋯S interactions in geometrically constrained 1,5-dithiocane derivatives 
1991Stable and metastable photoexcitations of linear C sup - /sup sub 6 /sub . Theoretical study 
1991First-order correlation orbitals for the MCSCF zeroth-order wave function 
1991Ab initio calculations of the pyrophosphate hydrolysis reaction 
1991Multireference coupled-cluster method using a single-reference formalism 
1991Coupled-cluster method truncated at quadruples 
1991Photoexcitations of the Si sup - /sup sub 4 /sub anion. Theoretical study 
1990Theoretical and matrix-isolation experimental study on 2(1H)-pyridinethione/2-pyridinethiol 
1990Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride: Comparison with EMS experiments 
1990First-order correlation orbitals for the spin-unrestricted Hartree-Fock zero-order wave function. Electron affinities of C sub 4 /sub clusters 
1990Coupled cluster calculations for the BC molecule using numerical correlation orbitals 
1990Theoretical study of simple electron transfer reactions involving oxo radicals and anions 
1990Theoretical ab initio study of the protomeric tautomerism of 2-hydroxypyrimidine, 4-hydroxypyrimidine, and their derivatives 
1990Which tautomeric form of 5-methylcytosine predominates in vacuum? 
1990Tautomerism of 2- and 4-thiouracil. Ab initio theoretical study 
1989Theoretical studies of C sub 5 /sub with first-order correlation orbitals and the coupled cluster method 
1989Theoretical studies on transannular S-S interactions in geometrically constrained 1,5-dithiocane derivatives 
1989Electronic structure of polyatomic systems determined with first-order correlation orbitals. Coupled cluster calculations on lithium cyanide 
1989Oxo-hydroxy tautomerism of uracil and 5-fluorouracil 
1989Metastable He2- and its autodetachment spectra: An accurate coupled-cluster study 
1989Hyperfine structure in the infrared spectrum of He3 He+4 
1989Comment on: Determination of the relative stability of fluorocytosine tautomers with a single and double excitation coupled-cluster (CCSD) method 
1989Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals 
1989Relative stability of cytosine tautomers with the coupled cluster method and first-order correlation orbitals 
1989Dipole-bound anionic state of nitromethane. Ab initio coupled cluster study with first-order correlation orbitals 
1989Numerical multiconfiguration self-consistent-field study of the hyperfine structure in the infrared spectrum of sup 3 /sup He sup 4 /sup He sup + /sup 
1989Electronic structure of polyatomic systems determined with first-order correlation orbitals. Very accurate calculations on 10-electron molecules 
1988Excited state electron affinities of NaF, LiCl, and NaCl 
1988Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method 
1988Very accurate correlated calculations on diatomic molecules with numerical orbitals: The hydrogen fluoride molecule 
1988Theoretical study of PO and PO sup - /sup 
1988Numerical multiconfiguration self-consistent field study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the OH, OH sup + /sup , OH sup - /sup 
1988Optimized virtual orbital space for high-level correlated calculations. II. Electric properties 
1987Optimized virtual ortibal space for high-level correlated calculations 
1986Numerical coupled Hartree-Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H sub 2 /sub sup + /sup , HD sup + /sup , and D sub 2 /sub sup + /sup molecules 
1986Comment on MBPT/CC nickel calculations 
1986Coupled cluster calculation of electron affinities of LiF 
1986Erratum: Numerical coupled Hartree-Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H sub 2 /sub sup + /sup , HD sup + /sup , and D sub 2 /sub molecules (The Journal of Chemical Physics (1986) 84 (4988)) 
1986Accurate numerical orbital MBPT/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride 
1985Coupled cluster and MBPT study of nickel states 
1985Towards Numerical Solutions of the Schrödinger Equation for Diatomic Molecules 
1985Coupled cluster calculations with numerical orbitals for excited states of polar anions 
1984Extended floating spherical Gaussian basis sets for Molecules. FSGO basis for use in advanced correlated calculations of electronic structures 
1984Numerical multiconfiguration self-consistent-field calculations on the first excited state of LiH sup - /sup 
1984High excited states of dipole-bound anions of polar diatomic molecules 
1984Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H sub 2 /sub O 
1984Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations 
1983Thermal curve interpretation by spectral resolution into a basic set of rectangular pulse curves - III. Resolution into other pulse curves 
1983Thermal curve interpretation by spectral resolution into a basic set of rectangular pulse curves - II. Modification of the algorithm and analysis of the efficiency of the method 
1981A numerical multiconfiguration self-consistent-field method for diatomic molecules 
1981Generation of a basis set for the calculation of molecular magnetic properties 
1981Thermal curve interpretation by spectral resolution into the basic set of rectangular pulse curves 
1979Molecular electric polarizabilities. CI and explicitly correlated electric-field-variant functions. Calculation of the polarizability of H sub 2 /sub 
1978Perturbation calculation of molecular correlation energy using Gaussian-type geminals. Second-order pair energies of LiH and BH 
1977Perturbation calculation of molecular correlation energy using Gaussian-type geminals. Second- And third-order pair energy of H sub 2 /sub 
1977Gaussian geminal basis set optimization with crude SCF reference state 
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