Nonequilibrium solvation: an ab initio quantum-mechanical method in the continuum cavity model approximation

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[31] A CONTINUUM SHELL-MODEL FOR THE OPEN QUANTUM-MECHANICAL NUCLEAR SYSTEM [J].

ROTTER, I .

REPORTS ON PROGRESS IN PHYSICS, 1991, 54 (04) :635-682

[32] AB-INITIO PAIR POTENTIALS FROM QUANTUM-MECHANICAL ATOMS-IN-CRYSTALS CALCULATIONS [J].

RECIO, JM ;

FRANCISCO, E ;

FLOREZ, M ;

PENDAS, AM .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (28) :4975-4988

[33] Nonequilibrium quantum solvation with a time-dependent Onsager cavity [J].

Kirchberg, H. ;

Nalbach, P. ;

Thorwart, M. .

JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (16)

[34] Aspirin. An ab initio quantum-mechanical study of conformational preferences and of neighboring group interactions [J].

Glaser, R .

JOURNAL OF ORGANIC CHEMISTRY, 2001, 66 (03) :771-779

[35] QUANTUM-MECHANICAL STUDIES OF ENVIRONMENTAL EFFECTS ON BIOMOLECULES - AB-INITIO STUDY OF HYDRATION OF DIMETHYLPHOSPHATE [J].

PULLMAN, A ;

BERTHOD, H ;

GRESH, N .

CHEMICAL PHYSICS LETTERS, 1975, 33 (01) :11-14

[36] Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations [J].

Baima, Jacopo ;

Zelferino, Alessandro ;

Olivero, Paolo ;

Erba, Alessandro ;

Dovesi, Roberto .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (03) :1961-1968

[37] ACCURATE PREDICTION OF THE SOLVATION OF NUCLEOTIDE BASE-PAIRS USING AN AB-INITIO CONTINUUM MODEL [J].

YOUNG, PE ;

HILLIER, IH ;

GOULD, IR .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1994, (08) :1717-1718

[38] QUANTUM-MECHANICAL STUDIES OF ENVIRONMENTAL EFFECTS ON BIOMOLECULES .3. AB-INITIO MODEL STUDIES OF HYDRATION OF PEPTIDES AND PROTEINS [J].

PORT, GNJ ;

PULLMAN, A .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, (01) :21-32

[39] GENERAL SEMIEMPIRICAL QUANTUM-MECHANICAL SOLVATION MODEL FOR NONPOLAR SOLVATION FREE-ENERGIES - N-HEXADECANE [J].

GIESEN, DJ ;

STORER, JW ;

CRAMER, CJ ;

TRUHLAR, DG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (03) :1057-1068

[40] ELECTRON CORRELATION AND SOLVATION EFFECTS .3. INFLUENCE OF THE BASIS SET AND THE CHEMICAL-COMPOSITION ON THE SOLVATION ENERGY COMPONENTS EVALUATED WITH THE QUANTUM-MECHANICAL POLARIZABLE CONTINUUM MODEL [J].

DELVALLE, FJO ;

BONACCORSI, R ;

CAMMI, R ;

TOMASI, J .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1991, 76 :295-312

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