KMap

Ludwik Adamowicz

Professor, Chemistry and Biochemistry-Sci,

Professor, Physics,

Member of the Graduate Faculty,

Chemistry & Biochemistry - Sci
ludwik@arizona.edu

520/621-6607

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.

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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

	2023	$33.4K	Active
Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation
	2019	$435.0K	Active
A Multireference Coupled-Cluster Method for Ground and Excited States Calculations of Interstellar Molecules
	2021	$59.8K
Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation
	2021	$50.0K
I-Corps: Highly-Accurate Chemical Simulations For The Energy Storage Industry
	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.
	2011	$149.9K
EAGER: Mattressene - A 3D Carbon Nanostructure Superlattice: Experimental and Theoretical Synthesis and Characterization

News

2012	H3+: The Molecule that Made the Universe
2006	Biology and Electronics May Soon Meet Inside Your MP3 player
2003	Research Group Will Use Proteins to 'Grow' Microchip Circuits

Publications (490)

Recent

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

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